diff options
Diffstat (limited to 'crossvalidations/cdk/tensorflow/pred.lr.v4.csv')
| -rw-r--r-- | crossvalidations/cdk/tensorflow/pred.lr.v4.csv | 8084 |
1 files changed, 8084 insertions, 0 deletions
diff --git a/crossvalidations/cdk/tensorflow/pred.lr.v4.csv b/crossvalidations/cdk/tensorflow/pred.lr.v4.csv new file mode 100644 index 0000000..5b7503c --- /dev/null +++ b/crossvalidations/cdk/tensorflow/pred.lr.v4.csv @@ -0,0 +1,8084 @@ +name,pred +C1CC=C2C(C1)CCc1c2cccc1,0.27145400643348694 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.7221681475639343 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,0.8910121917724609 +ClCCNCCCNc1c2ccccc2nc2c1cccc2,0.8998563885688782 +C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,0.21827515959739685 +COc1ccc(cc1)[Se]c1ccc(cc1)OC,0.40158724784851074 +CC(=C)C(Cl)C,0.2428806573152542 +Oc1ccc2c(c1)oc(=O)cc2C,0.31726449728012085 +NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,0.3205699026584625 +C1COCCS1,0.18448464572429657 +c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,0.9476911425590515 +C/N=N/O.[K+],0.600594699382782 +COC(=O)c1ccccc1C(=O)OC,0.24117667973041534 +CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,0.5414518117904663 +[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,0.3775993287563324 +COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,0.7771817445755005 +Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,0.8379819989204407 +C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0.0793750137090683 +CC(C(=O)N(c1ccc(cc1)Cl)O)C,0.3256424367427826 +OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,0.5053490400314331 +c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.46669548749923706 +CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,0.7453993558883667 +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.15315333008766174 +NNC(=O)N,0.7397347092628479 +[O-][N+](=O)c1ccc2c(c1)CC=C2,0.7650589942932129 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.225816011428833 +CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,0.4408937394618988 +O=Nc1ccc(cc1C)OP(=S)(OC)OC,0.37513330578804016 +Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,0.802428126335144 +CN(C#N)N=O,0.9265775680541992 +Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,0.10205546766519547 +Nc1ccc(cc1)Oc1ccc(c(c1)N)N,0.667591392993927 +Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.6190966367721558 +OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,0.019229713827371597 +ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9695990681648254 +O=C1C=CC(=O)c2c1c(O)ccc2,0.4196324944496155 +CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,0.5307273864746094 +Oc1cc2ccccc2c2c1cccc2,0.6152844429016113 +Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,0.7217748761177063 +OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,0.1045728549361229 +OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,0.05317138507962227 +Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,0.3281630873680115 +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,0.3252672553062439 +Cc1ccc2c(c1)nn[nH]2,0.692061185836792 +O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,0.3684803545475006 +ClC(=O)c1ccc(cc1)C,0.353533536195755 +Nc1cc2ccc3c4c2c(c1)ccc4ccc3,0.9408851861953735 +CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.2256818562746048 +CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,0.14616787433624268 +O=Nc1cc2OCOc2cc1O,0.503423810005188 +c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,0.3840198814868927 +NCc1cccc(c1)CN,0.4117712080478668 +CC(COC(=O)C(=C)C)C,0.2080676108598709 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,0.26784542202949524 +Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,0.5610879063606262 +CCC1(C(=O)NCNC1=O)c1ccccc1,0.06103746220469475 +[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],0.8989454507827759 +CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,0.23007500171661377 +OC[C@@H](CCl)Cl,0.7292526960372925 +CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,0.6979537010192871 +C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,0.6292398571968079 +SC(=N/C=C/N=C(S)S)S,0.47352537512779236 +O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,0.18426717817783356 +COC(=O)/C(=C/c1ccc(o1)Br)/C#N,0.2667997181415558 +OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,0.05770571157336235 +CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,0.562711238861084 +Cc1ccccc1N=Nc1ccc(c(c1N)C)N,0.8428777456283569 +CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,0.05553041025996208 +CCCCOC(=O)CCC,0.14495940506458282 +OC1=C(C)CCC1=O,0.35393089056015015 +Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,0.9733044505119324 +Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,0.9324737787246704 +BrC(=C)C(=O)C,0.2169993817806244 +O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,0.7070345878601074 +CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,0.6221627593040466 +CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,0.1778944432735443 +Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,0.20822644233703613 +COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.348117470741272 +O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],0.7565829753875732 +OC(=O)C(Cc1ccc(cc1)O)N,0.13777515292167664 +Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,0.6795190572738647 +COc1ccc(cc1)C(=O)C1OC1c1ccccc1,0.486884742975235 +COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,0.22280287742614746 +[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.8480504155158997 +CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,0.28898823261260986 +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,0.588398277759552 +C1CCC[C@H]2[C@@H](CC1)O2,0.42511019110679626 +Nc1ccc2c(c1)nc1c(c2N)cccc1,0.8705201148986816 +COc1ccc2c(c1OC)nc1c(c2OC)CCO1,0.46391600370407104 +CC(=O)Nc1ccnc2c1cccc2,0.296150267124176 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.1810910850763321 +CNC(=O)ON.Cl,0.6839255094528198 +CCCCOCCOCCSC#N,0.3878234922885895 +[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],0.9380416870117188 +OC(=O)C(CCl)Cl,0.5650110840797424 +Cc1ccc(c(c1)N)[N+](=O)[O-],0.8911668062210083 +O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],0.6775733828544617 +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,0.4952149987220764 +OC(=O)/C=C/c1ccc(cc1)Cl,0.08468692004680634 +O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,0.06070886179804802 +CC(=O)Nc1cccc2c1-c1ccccc1C2,0.5128418207168579 +CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],0.21994784474372864 +C=CCOC(=O)C=C,0.30060523748397827 +O/N=C(/c1ccc(c(c1)O)O)\N,0.7785179615020752 +[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,0.9579947590827942 +Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,0.8139808773994446 +O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.46047458052635193 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.18884341418743134 +Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,0.8568660616874695 +[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,0.8039239645004272 +OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,0.1582236886024475 +[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,0.9102345705032349 +ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,0.28120195865631104 +CCO,0.1099032536149025 +O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,0.39331597089767456 +OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,0.11401406675577164 +[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,0.8314472436904907 +N#CCCC(=O)CCc1ccc(cc1)C(=O)O,0.043433722108602524 +CCCCCCCCO,0.13962635397911072 +[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9424062967300415 +Nc1ccc2c(c1)[nH]c1c2cccc1,0.8753036260604858 +OCC(CO)O,0.26766133308410645 +NC(=O)NCC=C,0.5710045695304871 +COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,0.8117046356201172 +COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,0.1486634761095047 +O=NN1CCCC[C@H]1C,0.4825170636177063 +c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.7853266000747681 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.04557972028851509 +n1ccc(cc1)c1ccncc1,0.17788474261760712 +Nc1ccc(c(c1)N)N=Nc1ccccc1,0.812687873840332 +N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,0.2613493800163269 +O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,0.24259230494499207 +CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,0.28153008222579956 +ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,0.3694811463356018 +ClCCN(P1(=O)OCCCN1CCCl)CCCl,0.6544669270515442 +Cc1c2ccccc2c(c2c1cccc2)C,0.6405847668647766 +O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6122037172317505 +OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.07056815922260284 +C[N+]1=CC=C(CC1)c1ccccc1,0.1625731885433197 +OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,0.6177530884742737 +Cn1c(N)nc2c1cccc2,0.48622602224349976 +COc1ccc2c(c1)nc([nH]2)N,0.5376805067062378 +CNc1ccc2c(c1C)nc(cn2)c1ccccc1,0.6260498762130737 +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,0.46349653601646423 +Nc1cccc(c1C)N.Cl.Cl,0.5051050186157227 +OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,0.7150532007217407 +Cc1ccc2c(c1)cccc2[N+](=O)[O-],0.9051669239997864 +COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,0.3362017571926117 +CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,0.605897068977356 +C[C@H](CNC[C@H](O)C)O,0.13466963171958923 +O=Cc1ccc(c(c1)Cl)Cl,0.32507580518722534 +ONc1ccc(c(c1)C)C,0.4657154679298401 +Clc1ccc(cc1)SCc1ccc(cc1)Cl,0.14522257447242737 +OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.5128241777420044 +CCCCN(COC(=O)C)N=O,0.7514470219612122 +OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,0.4896125793457031 +CCn1c2ccc(cc2c2c1cccc2)N.Cl,0.8974784016609192 +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.8161176443099976 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.7563894987106323 +OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0.05440720170736313 +Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,0.8120778203010559 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.3046828508377075 +ClC(=O)OCC1c2ccccc2-c2c1cccc2,0.45711034536361694 +[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,0.8196940422058105 +Nc1ccc2c(c1)cc1c(c2)cccc1,0.9169608950614929 +O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,0.12399081140756607 +OC(C(F)(F)F)C(F)(F)F,0.044631022959947586 +Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,0.8570625185966492 +CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,0.6372985243797302 +CCCCCCCCCCCCCCCC[C@H]1CO1,0.49754849076271057 +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,0.585793137550354 +OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,0.6576839685440063 +C=CC(=O)OCCCCCOC(=O)C=C,0.24478909373283386 +NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,0.8309023976325989 +COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,0.5264896154403687 +OC[C@@H](CBr)Br,0.8072450757026672 +Cc1ccc(c(c1O)C)C,0.13157108426094055 +ClN1C2C1c1ccccc1-c1c2cccc1,0.8653713464736938 +CCOC(/C=C(\CCC=C(C)C)/C)OCC,0.2843506336212158 +O=C1NC(=O)N[C@@]1(C)c1ccccc1,0.1521284133195877 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.5814560055732727 +Fc1cnc2c(c1)cccc2,0.23113664984703064 +O=CC=C(C)C,0.3583582937717438 +O=Nc1cccc(c1C)[N+](=O)[O-],0.8018342852592468 +OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],0.5623672604560852 +CC(=O)Nc1ccc2c(n1)cccc2,0.37589457631111145 +COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,0.5619727373123169 +O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,0.14552463591098785 +ClC(C(Cl)(Cl)Cl)Cl,0.2589641213417053 +[O-][N+](=O)c1cccc(c1N)N,0.875475287437439 +COC(=O)c1ccc(cc1)C(=O)OC,0.3167049288749695 +Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,0.3107007145881653 +ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,0.24897320568561554 +BrC(C(Br)(Br)Br)Br,0.29437509179115295 +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,0.9579645395278931 +CCNc1nc(NCC)nc(n1)Cl,0.09170518815517426 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,0.5128241777420044 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.22128286957740784 +CCOC(C(=O)C(O)O)C,0.11219953000545502 +OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.5623049736022949 +c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,0.885589599609375 +NCCc1cc(O)c(cc1O)O,0.4776226580142975 +NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],0.9863584637641907 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,0.5800706148147583 +Nc1nc2-c3cccnc3CCc2s1,0.7081817388534546 +O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.3320588767528534 +[O-][N+](=O)c1ccccc1N,0.7939585447311401 +ClCCNCCCl,0.7057936787605286 +OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,0.3171446919441223 +C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,0.6394706964492798 +Oc1ccc(cc1)[N+](=O)[O-],0.6557662487030029 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,0.025400817394256592 +C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,0.6797589063644409 +ONc1ncnc2c1ncn2Cc1ccccc1,0.5490570664405823 +O(Cc1ccccc1)C[C@H]1OC1,0.7488905191421509 +c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,0.905670166015625 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.282955527305603 +CC(=O)Nc1ccc(cc1)S(=O)(=O)N,0.335661917924881 +OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,0.42134547233581543 +OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],0.9365020990371704 +CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.7205765843391418 +CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.6087587475776672 +OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,0.16215412318706512 +Nc1cccc2c1nc1c(N)cccc1n2,0.844396710395813 +OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,0.27402812242507935 +COc1ccc(cc1)C=O,0.3399946391582489 +CN(C(=O)C#N)C,0.4235810339450836 +CCCC(=O)Nc1snc2c1cccc2,0.2379731386899948 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.30530503392219543 +Clc1ccc(cc1)[N+](=O)[O-],0.6783233880996704 +OCc1cccc(c1)[N+](=O)[O-],0.6648374795913696 +CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,0.12720651924610138 +N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,0.18397650122642517 +OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,0.34921303391456604 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,0.6415895223617554 +O=c1[nH]c(=O)[nH]c(=O)[nH]1,0.08970483392477036 +O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,0.488719642162323 +O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,0.6315345764160156 +CC/C=C/C=O,0.3726653456687927 +CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,0.1440277397632599 +N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.10166430473327637 +OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,0.27359074354171753 +ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.8653713464736938 +CCCCCCCCBr,0.24802228808403015 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,0.9727128148078918 +CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,0.1256604790687561 +BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9628492593765259 +C1CCC(CC1)N=C=NC1CCCCC1,0.27546602487564087 +[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],0.7831477522850037 +[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,0.8657123446464539 +CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,0.15595336258411407 +O=C1CCC(=O)O1,0.21381732821464539 +BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,0.9657953977584839 +[O-][N+](=O)c1cccc2c1nsc2,0.5934002995491028 +CNC(=O)NO,0.318617045879364 +Nc1ccc2c(c1)ccc1c2cccc1,0.9125320315361023 +O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,0.19869185984134674 +O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,0.7762976884841919 +OC(=O)/C=C\C(=O)O,0.16913442313671112 +CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,0.028696522116661072 +CC(=O)OO,0.5789310336112976 +CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,0.26640385389328003 +COC(CCOC(=O)C)C,0.22610685229301453 +ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,0.23753759264945984 +CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.7622995376586914 +CCCC[C@H]1CO1,0.708911657333374 +C1CC2OC2CCC2C1O2,0.6152253150939941 +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.82745760679245 +Oc1c2ccccc2nc2c1cco2,0.3913033604621887 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,0.9510999917984009 +[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,0.4448004364967346 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.1918295919895172 +Fc1ccc2c(c1)nccc2,0.30361858010292053 +Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,0.7811950445175171 +[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,0.9625328779220581 +Br[C@H](CBr)COC(=O)C=C,0.6084033250808716 +c1ccc(cc1)CNc1ncnc2c1[nH]cn2,0.3539207875728607 +ClCc1ccc(cc1)OC,0.6450056433677673 +ONc1cnc2c(c1C)nc1n2cccc1C,0.7885639667510986 +O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,0.19982454180717468 +[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,0.7809650897979736 +COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.5412036776542664 +[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.8498026132583618 +OC(=O)C[C@@H](C(=O)O)C,0.08272971957921982 +ClCCN(P1(=O)OCC(=O)CO1)CCCl,0.6808502078056335 +O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,0.3642598092556 +COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,0.10378649085760117 +CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,0.6661608815193176 +CC(Br)Br,0.4232454299926758 +Nc1cc2nc3ccccc3nc2cc1N,0.9148269891738892 +Nc1ccc(c(c1)Cl)C.Cl,0.6353214383125305 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,0.11718356609344482 +[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,0.9818941950798035 +OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,0.21046826243400574 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,0.6618223190307617 +Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,0.8204245567321777 +C=CCCC(C=O)CC,0.14686350524425507 +CC/C=C/[C@H](C=O)CC,0.1897241771221161 +O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],0.9241706132888794 +[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,0.3796442747116089 +[O-][N+](=O)c1cc(ccc1O)c1ccccc1,0.6645485758781433 +O=C1NCCN1c1nccs1,0.28350919485092163 +C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,0.7077547311782837 +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,0.9321139454841614 +Oc1cccc2c1C(=O)c1c(C2)cccc1O,0.33510103821754456 +CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.24015244841575623 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.12004375457763672 +Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],0.7997949719429016 +OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0.03828115016222 +NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,0.09162089973688126 +Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,0.38648736476898193 +Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,0.8549857139587402 +OCOC(C)(C)C,0.04780236631631851 +c1ccc2c(c1)ccc1c2ccc2c1ccnc2,0.8076847791671753 +O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,0.42277294397354126 +O=Cc1cccc(c1Cl)Cl,0.2864735722541809 +Clc1nc2ccccc2nc1Cl,0.209471195936203 +O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,0.5468076467514038 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.38715094327926636 +Cn1c(O)nc(nc1=O)NC(C)(C)C,0.1573619842529297 +[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,0.9777882695198059 +ICCc1ccc(cc1)OCc1ccccc1,0.4411052167415619 +CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,0.5731137990951538 +N#Cc1cc(c2ccncc2)c(nc1O)C,0.15325535833835602 +N#Cc1cccc(c1)C#N,0.27320659160614014 +CC(=O)c1ccc([nH]1)[N+](=O)[O-],0.8279975652694702 +Cc1cccc2c1ccc1c2ccc2c1cccc2,0.8085610270500183 +C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,0.213036447763443 +Cc1cc2cc3ccccc3cc2c2c1cccc2,0.8486698865890503 +COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,0.6591401100158691 +N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,0.6733967661857605 +COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],0.7332490086555481 +Nc1cccc2c1c(=O)[nH][nH]c2=O,0.5369450449943542 +C/C=C/c1ccc(cc1)OC,0.5307738184928894 +NNC(=O)CNC(=O)C=N#N,0.862240195274353 +OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0.1281030923128128 +Cc1ccc(cc1)N=NN(C)C,0.6689122915267944 +ClCCC(=O)N(c1snc2c1cccc2)C,0.6453695297241211 +Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,0.7560615539550781 +CC(=O)Nc1cccc2c1nccc2,0.421988308429718 +C(C[C@@H]1OC1)CC[C@@H]1OC1,0.6545330286026001 +CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,0.1238628625869751 +Clc1ccc(c(c1)Cl)C(=O)Cl,0.12622033059597015 +O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,0.30478328466415405 +BrCc1ccc(cc1)Br,0.6041902303695679 +c1cnc2c(c1)c1c(cc2)CCC2C1O2,0.8305345773696899 +COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,0.39761289954185486 +O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,0.11759413778781891 +C/C=C/C,0.13084381818771362 +Cc1cc2ccccc2c(c1)[N+](=O)[O-],0.8638841509819031 +CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,0.44374004006385803 +NC(=N)NS(=O)(=O)c1ccc(cc1)N,0.22979101538658142 +O=C1NC(=O)NC(=O)C1(O)O,0.10958131402730942 +COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.08013762533664703 +Nc1ccn(c(=O)n1)CC(CN=N#N)O,0.7827837467193604 +C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,0.7472752928733826 +Nc1nc2c(s1)ccc1c2cccn1,0.8975690007209778 +Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,0.17284002900123596 +CCCCOB(OCCCC)OCCCC,0.06259401887655258 +Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,0.38509970903396606 +CC(=O)c1ccc[nH]1,0.39682865142822266 +O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,0.04920917749404907 +Clc1ccc2c(c1)nc([nH]2)N,0.38820552825927734 +CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,0.24686773121356964 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3742368817329407 +CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.835482120513916 +CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,0.06182955950498581 +CNC(=O)Oc1ccc(cc1)c1ccccc1,0.27419108152389526 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,0.05604224279522896 +CCCCSCC[C@@H](C(=O)O)N,0.23629561066627502 +Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.7790060043334961 +Cc1ccc2c(c1)nc(n2C)N,0.5894485712051392 +Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,0.7505131363868713 +Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,0.11042742431163788 +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,0.8795005083084106 +O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,0.17653515934944153 +ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,0.37177595496177673 +c1cnc2c(c1)CCC1C2O1,0.41441506147384644 +[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,0.3917166590690613 +CCCCN(CC(=O)C)N=O,0.7465233206748962 +O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,0.18763324618339539 +c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,0.7781818509101868 +ONc1ccc(cc1)Oc1ccccc1,0.6565684676170349 +COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,0.942583441734314 +CCOC(=O)CNC(=O)C(Br)(C)C,0.4125317633152008 +CCC/N=N/O.[K+],0.5469081997871399 +Clc1cc(Cl)c2c(c1)c(N)sn2,0.7176663279533386 +O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,0.3238205313682556 +Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0.14061971008777618 +CC(=O)c1cccc(c1)[N+](=O)[O-],0.7430360913276672 +Cc1cccc2c1cc1ccccc1c2,0.8243306875228882 +Cn1ccnc1S,0.15860280394554138 +COc1cc(cc(c1O)OC)C(=O)C,0.3418530225753784 +OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,0.2906222343444824 +O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,0.3448558747768402 +Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,0.5645564794540405 +CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,0.6497279405593872 +CC(NCC(c1ccc2c(c1)cccc2)O)C,0.4711231291294098 +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,0.14344355463981628 +NCCNCCO,0.42406517267227173 +COc1ccc2c(c1)[nH]c1c2ccnc1C,0.6263387799263 +CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,0.49467015266418457 +Cc1cccc(c1)N.Cl,0.48000913858413696 +Oc1ncc(c(c1)C(F)(F)F)C(=O)O,0.02116907201707363 +Nc1ccc2c(c1)nc1c(n2)cccc1,0.8443953394889832 +CC(=O)Nc1ccc(cc1)N,0.515851616859436 +O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,0.8411790728569031 +CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0.9350726008415222 +[O-][N+](=Nc1ccccc1)c1ccccc1,0.6045212745666504 +OC(COc1cccc2c1C=CC2)CNC(C)C,0.20755743980407715 +c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.896285355091095 +OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.6744773387908936 +OC(=O)CCN[N+](C)(C)C,0.04453907161951065 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],0.9766439199447632 +COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,0.5264896154403687 +OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,0.33376479148864746 +N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,0.11885623633861542 +COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,0.550747811794281 +OS(=O)(=O)O.COc1ccc(cc1N)N,0.6687977313995361 +Clc1ccnc2c1cccc2,0.2973824441432953 +OCc1ccc(cc1)Br,0.47850221395492554 +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,0.07713451981544495 +Cc1cc2c(c3c1cccc3)ccc1c2cccc1,0.8597281575202942 +c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,0.8749720454216003 +CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,0.05189066007733345 +OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,0.14151525497436523 +Cc1nc2c(nc1C)ccc(c2C)N,0.7395265698432922 +CC(c1ccccc1)Cl,0.4523085951805115 +CCCC(=O)Nc1snc2c1cc(Cl)cc2,0.2643686532974243 +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,0.9692955017089844 +Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,0.6151801943778992 +OCCN(CC(=O)O)N=O,0.381879985332489 +O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,0.051738619804382324 +Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,0.41253966093063354 +C[Si](N=N#N)(C)C,0.7017081379890442 +O=Nc1ccc(cc1)N(C)C,0.8395067453384399 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,0.06339822709560394 +O=Nc1ccc(cc1)Sc1ccccc1,0.7598099708557129 +Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,0.5822814702987671 +COC(C)(C)C,0.16823893785476685 +COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,0.2711964547634125 +ClCCN(c1ccc(cc1)C)CCCl,0.6206859350204468 +NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,0.1594962775707245 +CCOCCOCCOCC,0.22724929451942444 +COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,0.6310873627662659 +Cc1cc2CCCc2c2c1c1ccccc1cc2,0.7884119749069214 +C/C=C(/C=O)\Cl,0.6032217741012573 +CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,0.19984756410121918 +Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,0.36120277643203735 +OC(=O)/C=C/c1c[nH]cn1,0.08126615732908249 +NC(C(=O)O)CSC(C(F)F)(F)F,0.38403019309043884 +OC(=O)C/C(=C/C(=O)O)/C(=O)O,0.18983402848243713 +COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,0.5099846124649048 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,0.10388704389333725 +O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],0.9427644610404968 +OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.4594847559928894 +Clc1ccc(c(c1)Cl)N,0.6556676030158997 +CCCC[C@@H](C(=O)O)CC,0.021290447562932968 +N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,0.17789940536022186 +N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,0.17787744104862213 +O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,0.261650949716568 +CCN(C(=S)SSC(=S)N(CC)CC)CC,0.4137498736381531 +[N-]=[N+]=NC[C@@H](CO)O,0.7250714898109436 +CC1(CO1)C=C,0.6728401780128479 +CCC(=O)OCc1cccc(c1)[N+](=O)[O-],0.575953483581543 +CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,0.04175245016813278 +c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,0.8506307601928711 +O=CN(c1ccc(cc1)c1ccccc1)O,0.624970555305481 +CC(=O)CC(=O)C,0.10271390527486801 +OC1CC2C(C1(C)CC2)(C)C,0.029839729890227318 +CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,0.5991241335868835 +NC(C(=O)O)Cc1ccccc1,0.12692755460739136 +ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,0.5401824116706848 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,0.7199280261993408 +[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,0.6777280569076538 +N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.09105562418699265 +[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,0.6946021318435669 +Nc1cccc2c1C(=O)c1ccccc1C2=O,0.8392618298530579 +Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.8776860237121582 +O/N=C/c1ccncc1,0.3680645227432251 +OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,0.0826650932431221 +[O-][N+](=O)c1ccc(cc1)c1ccccc1,0.7709065079689026 +[O-][N+](=O)c1ccc2c(c1)[nH]nc2,0.8577712178230286 +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],0.9637523889541626 +Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.8897777795791626 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.05539076402783394 +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,0.46349653601646423 +COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,0.11773686110973358 +[O-][N+](=O)c1ccc2c(c1)cccc2,0.9171598553657532 +O1CCOCC1,0.08807219564914703 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,0.11159233748912811 +CCCCCCCCCCCCCN1CC(C)OC(C1)C,0.07776457816362381 +c1ncn[nH]1,0.2968742251396179 +OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,0.2013821303844452 +C=CCCCC[C@@H]1OC1,0.658737063407898 +ClC(=C(Cl)Cl)CS(=O)(=O)O,0.07500089704990387 +COc1cc(ccc1NC(=O)C)NC(=O)C,0.34126871824264526 +OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,0.24161401391029358 +CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,0.7658411860466003 +CN(N=O)CC,0.8378562927246094 +Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,0.27018076181411743 +CC(=O)Nc1snc2c1cc(Cl)cc2,0.4807620942592621 +CC(=O)c1cccn1[N+](=O)[O-],0.7333123683929443 +Oc1cccc2c1c(O)c1c(c2)cccc1O,0.6385063529014587 +Cl[C@H]1O[C@H]1CBr,0.9728959798812866 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.4244416654109955 +OC[C@H](COP(=O)(O)O)O.[K+].[K+],0.17158837616443634 +CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.040175046771764755 +Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,0.3098328709602356 +Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,0.6422728300094604 +c1ccc(cc1)P(c1ccccc1)c1ccccc1,0.19673970341682434 +O=NN1CCC[C@@H](C1)C,0.549116313457489 +COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.6858820915222168 +Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,0.15566322207450867 +O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,0.22801096737384796 +OCC(=O)N(c1ccc(cc1)Cl)O,0.36767813563346863 +c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,0.9398196935653687 +OC1c2ccccc2Oc2c1cccc2,0.3058610260486603 +CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,0.07629615813493729 +Nc1cnn(c(=O)c1Cl)c1ccccc1,0.7094246745109558 +ClCC(=O)Nc1c(CC)cccc1CC,0.325294554233551 +Nc1nc2c(n1C)ccc1c2cccn1,0.797990620136261 +Clc1cccc(c1NC1=NCCN1)Cl,0.33194559812545776 +CC(C(C)(C)C)OP(=O)(F)C,0.05117527395486832 +CCN(CCCC(=O)O)N=O,0.6332980990409851 +Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.7881888151168823 +C=CCc1ccc2c(c1)OCO2,0.2538289725780487 +CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.16361506283283234 +OC(=O)/C=C/Cl,0.641189694404602 +O=CC=CNCCCCC(C(=O)O)N,0.263171911239624 +CNc1ccccc1N,0.7418906092643738 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.07445292919874191 +COc1cc(ccc1OC)Cc1cnc(nc1N)N,0.35433876514434814 +O=NN(Cc1ccccc1)Cc1ccccc1,0.6838254332542419 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.14065739512443542 +CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,0.3590022623538971 +OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],0.045961327850818634 +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,0.21606354415416718 +N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,0.77289879322052 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,0.03199115768074989 +CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],0.7983686327934265 +Cc1cccc2c1nn[nH]2,0.7392225861549377 +NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.11939603090286255 +O=C1NS(=O)(=O)c2c1cccc2C,0.14990372955799103 +CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,0.1654273122549057 +Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,0.9009280204772949 +Nc1ccc(cc1F)c1ccc(c(c1)F)N,0.6390942335128784 +OC(=O)c1cc(Cl)cc(c1)Cl,0.10632511228322983 +Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,0.7967872023582458 +Cc1ccc(c(c1)N)C,0.4832095205783844 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,0.9714188575744629 +CCCNc1snc2c1cccc2,0.5567299127578735 +c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,0.921222984790802 +COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],0.724770188331604 +CC[C@H](c1ccccc1O)C,0.0698784813284874 +CNC(=O)NC,0.2829987108707428 +c1ccc2-c3c4c(-c2c1)cccc4ccc3,0.7765832543373108 +Nc1cccc(c1C)N,0.5051050186157227 +OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,0.37324243783950806 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.1886032074689865 +OC(=O)/C=C\C(=O)O.[Na+].[Na+],0.16913442313671112 +CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,0.047900162637233734 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.2646147310733795 +C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,0.09988157451152802 +O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,0.20137622952461243 +Fc1cccc2c1nccc2,0.22159306704998016 +O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,0.07793184369802475 +C=C[C@H](c1ccc2c(c1)OCO2)O,0.3396250605583191 +OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,0.2805006504058838 +OC1C(O)c2cccc3c2c2c1cccc2cc3,0.6503700017929077 +OCC1CC1,0.5479093194007874 +ClCCN(C(=O)NC1CCCCC1)N=O,0.8527060747146606 +CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.4215359687805176 +CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,0.019998859614133835 +ON1c2ccccc2C(=O)C1(C)c1ccccc1,0.3694811463356018 +CC/C=C/C,0.12547175586223602 +ClC(c1ccccc1)C(=O)Cl,0.41826605796813965 +C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,0.3721737563610077 +ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,0.10136842727661133 +C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,0.6292398571968079 +OCC(C(=O)O)N,0.22529765963554382 +OCC=C(CCC=C(C)C)C,0.14830239117145538 +N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,0.9409836530685425 +N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,0.880431056022644 +CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,0.9168790578842163 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,0.4863048493862152 +Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,0.5761767625808716 +C=CCc1ccc(c(c1)O)O,0.24905213713645935 +FC[C@H]1CO1,0.9266504049301147 +Brc1c(O)c(Br)c(c(c1Br)Br)Br,0.11335252225399017 +CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,0.21521823108196259 +CCCC(=O)Cl,0.22217707335948944 +OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,0.8172219395637512 +CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0.19416512548923492 +OC(=O)Cc1ccc(c(c1)O)O,0.13992662727832794 +CSCC(C(=O)O)N,0.19443345069885254 +CC(=O)Nc1snc2c1cc(Cl)cc2Cl,0.3529421091079712 +O=NN(CC(=O)O)CC(=O)O,0.277301162481308 +OCC(Cl)(Cl)Cl,0.3954785466194153 +ClC(=O)c1c(Cl)cccc1Cl,0.1394016444683075 +Nc1cccc(c1)Cl,0.37385034561157227 +Oc1ccc2c(c1)cccc2S(=O)(=O)O,0.2321823090314865 +O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,0.8173446655273438 +Clc1ccc(cc1)[S@](=O)C,0.28220847249031067 +OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,0.7274339199066162 +C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,0.3295050263404846 +COc1cc2c(cc1OC)nc1c(c2OC)cco1,0.5375707149505615 +CCCCCCOC[C@H]1CO1,0.7351914644241333 +NC(C(=O)O)Cc1ncn[nH]1,0.05609455704689026 +Clc1ccc(c(c1)Cc1ccccc1)O,0.1847723126411438 +Nc1nc2c(n1C)c(C)cc1c2nccn1,0.7528396844863892 +Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,0.8069931268692017 +O=C1C[C@H]2C([C@]1(C)CC2)(C)C,0.07964245229959488 +CC(=O)Nc1cccc2c1ncc(c2)F,0.24776983261108398 +O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.4300835132598877 +O=NN1CCN([C@H](C1)C)N=O,0.7247143983840942 +C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,0.32718610763549805 +c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,0.8334585428237915 +O=C1CCc2c1c1c(cc2)ccc2c1cccc2,0.6874068975448608 +Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,0.7972396612167358 +O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,0.5961943864822388 +Nc1nccs1,0.5860632658004761 +O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13072167336940765 +[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,0.6703368425369263 +O=C1C(O)CC(N1C)c1cccnc1,0.12428587675094604 +OCCCCN(N=O)C,0.7597330808639526 +ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8316571116447449 +OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],0.6882483959197998 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.16506269574165344 +OCC(C(C(=O)NCCC(=O)O)O)(C)C,0.09385310113430023 +OCC[N+](C)(C)C,0.04466564208269119 +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,0.7022186517715454 +C[C@]1(OC1)c1ccc(cc1)c1ccccc1,0.6477386355400085 +CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,0.3972189426422119 +CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,0.03158874064683914 +CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,0.09475278109312057 +CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,0.6946392059326172 +O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.7859784364700317 +FC(c1ccccc1)(F)F,0.1249527707695961 +C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,0.032615017145872116 +[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,0.942074179649353 +N#Cc1ccc2c(c1)n(C)c(n2)N,0.6018252968788147 +Ic1cc(Cl)c2c(c1O)nccc2,0.3584429621696472 +BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,0.3635156750679016 +CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,0.6593247652053833 +Fc1cc2cccnc2c(c1)F,0.19309060275554657 +Nc1cccc2c1ccc1c2cccc1,0.9174067378044128 +Nc1sc2c(n1)cc(c(c2)Cl)Cl,0.6309102177619934 +CCCCN(CCC)N=O,0.6923145055770874 +CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,0.10658304393291473 +CC(c1cccc(c1O)C(C)(C)C)(C)C,0.025320982560515404 +Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.7657848596572876 +COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,0.1057610884308815 +[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,0.8159410357475281 +c1ccc2c(c1)[nH]nn2,0.6619999408721924 +O=NN1CCCN(CC1)N=O,0.6142966747283936 +OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,0.2401081770658493 +[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],0.705890417098999 +[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,0.2122240513563156 +COc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.3369935154914856 +ON(c1ccc(cc1)Br)C(=O)C,0.5921858549118042 +Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,0.5472814440727234 +O/N=C/c1ccccn1,0.23551900684833527 +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,0.04676134139299393 +OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.05465526133775711 +c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,0.8245943784713745 +CC(OC(Cl)(C)C)(Cl)C,0.03488191217184067 +c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,0.948015034198761 +CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,0.6571910381317139 +COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,0.6660640835762024 +C=CC(=O)N1CCN(CC1)c1ccccc1,0.2312391698360443 +O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,0.3539524972438812 +OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,0.1333290934562683 +OC(c1c(C)cccc1[N+](=O)[O-])O,0.545744776725769 +OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,0.10207216441631317 +Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.7937622666358948 +O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,0.05120489001274109 +O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,0.7715803980827332 +O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,0.10457305610179901 +Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,0.4130362570285797 +OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,0.16028055548667908 +CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.6996228694915771 +NCCc1c[nH]c2c1cccc2,0.6649441123008728 +CCN/N=N/CC,0.800599217414856 +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,0.41016826033592224 +Clc1cc(Cl)c(cc1O)Cl,0.1799759417772293 +CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,0.5667506456375122 +O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,0.12750205397605896 +Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],0.3321625292301178 +CCNc1snc2c1cccc2,0.6456927061080933 +CCCCCCCCCCC,0.09328870475292206 +Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,0.7943505644798279 +CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.5963114500045776 +Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,0.3060288727283478 +O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,0.7935269474983215 +CCOC[C@H]1CO1,0.7650336623191833 +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,0.4656914174556732 +CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,0.33228981494903564 +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,0.37800127267837524 +CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,0.5361582040786743 +O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,0.1596294492483139 +COCCOC(=O)C=C,0.36658307909965515 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.11882816255092621 +Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,0.5217669606208801 +Ic1cccc(c1)[N+](=O)[O-],0.6152389645576477 +COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,0.27202147245407104 +CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,0.021925318986177444 +CC(=O)NN,0.6801410913467407 +CC(=O)C(=O)C,0.329439640045166 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5300737619400024 +O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],0.8536151051521301 +Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,0.5533720254898071 +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,0.7735080122947693 +CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,0.6303180456161499 +[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.5106004476547241 +Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,0.13270482420921326 +COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,0.2632364332675934 +N#N=Nc1nc2c(n1C)c1ccccc1cc2,0.9476936459541321 +NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,0.4370942711830139 +Oc1ccc(cc1)C(c1ccccc1)(C)C,0.15212272107601166 +ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,0.6282243132591248 +CN=[N+](C)[O-],0.565618634223938 +CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,0.5379430651664734 +COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.1568324863910675 +[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,0.9024120569229126 +CCCCCCCCCC(=O)O,0.04832804203033447 +CC/C=C/CC/C=C/C=O,0.33937668800354004 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.33374181389808655 +Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,0.14427749812602997 +N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6571654677391052 +BrCc1c2ccccc2c(c2c1cccc2)C,0.8807212710380554 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.18172533810138702 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.32335323095321655 +COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,0.44385844469070435 +OCc1ccco1,0.3032792806625366 +ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,0.554895281791687 +OC(=O)C(=O)O,0.14073458313941956 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,0.7720504999160767 +CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.15512894093990326 +C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,0.09172366559505463 +[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.5930789709091187 +CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,0.8036696314811707 +NC(=O)CBr,0.8896015882492065 +CCCCCC,0.0537346787750721 +NCCCCC(C(=O)O)N,0.23753038048744202 +Cc1cc(C)c(c(c1)C)C,0.08742327988147736 +Oc1ccc(c(c1)C)C,0.13205064833164215 +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,0.8504207730293274 +[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,0.9507099390029907 +Cc1ccc(cc1)Cl,0.2018241137266159 +COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,0.23508600890636444 +O=C1C=CC(=O)N1,0.21605797111988068 +O=C1C(=O)c2ccccc2-c2c1cccc2,0.5800720453262329 +OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,0.3500410318374634 +CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0.0933627337217331 +CC(C(=O)NCc1ccccc1)Br,0.4660421311855316 +CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,0.5785248875617981 +ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,0.9507686495780945 +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.3010970950126648 +N[C@H](C(=O)NCC(=O)O)CS,0.3680488169193268 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.47437843680381775 +C[C@H](C(=O)NCC(=O)O)S,0.2265869677066803 +NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.9193747639656067 +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,0.4073331952095032 +ClCC(=O)Nc1snc2c1cccc2,0.7155534625053406 +CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.983195960521698 +CC(C(O)C)O,0.1341962367296219 +OOC([C@@H]1CC[C@H](CC1)C)(C)C,0.22434373199939728 +O=NN(C(=O)N)CCC[C@H](C(=O)O)N,0.6074331998825073 +C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,0.04428696632385254 +ClCCNc1ccc(cc1)C,0.7360550761222839 +CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,0.03274819999933243 +O=C1C=CC(=O)c2c1c(O)ccc2O,0.5371812582015991 +CNP(=O)(N(C)C)N(C)C,0.2614075839519501 +CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,0.057831693440675735 +COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,0.19824174046516418 +CC[C@@H](CN)O,0.2972099184989929 +Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],0.7333966493606567 +OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,0.07349775731563568 +CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,0.21765875816345215 +Brc1ccccc1,0.28909581899642944 +O(Cc1ccccc1)Cc1ccccc1,0.21602971851825714 +Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,0.3015328347682953 +OCC#CCO,0.20193104445934296 +[O-][N+](=O)c1cccc2c1n[nH]c2,0.768513560295105 +O=C=Nc1cccc(c1C)N=C=O,0.5065698027610779 +N#[N+]c1ccc(cc1)[N+](=O)[O-],0.8273643255233765 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,0.25720882415771484 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,0.9526020288467407 +OC(=O)CS,0.14202049374580383 +Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.4531265199184418 +c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,0.8610663414001465 +C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,0.8343449831008911 +CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,0.030997926369309425 +Cc1cc2n(C)c(nc2c2c1nccn2)N,0.8066366314888 +CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,0.08402294665575027 +CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,0.7665934562683105 +Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.2284383773803711 +Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.7690606117248535 +Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,0.71330726146698 +Nc1nc2c(n1C)cc1c(n2)nccc1,0.7998279929161072 +C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,0.14138492941856384 +C=CCOC(=O)COCCC(C)C,0.20205903053283691 +CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,0.7922461628913879 +CSC(/C=N\O)(C)C,0.44613581895828247 +ClC/C=C/Cl,0.7209635972976685 +COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.7448877692222595 +COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,0.7509089112281799 +SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,0.0968485102057457 +FC(C(C(F)(F)F)F)F,0.2528412938117981 +CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.6489712595939636 +O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,0.45188117027282715 +Clc1ccc(c(c1)O)Cl,0.13695839047431946 +CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,0.26729899644851685 +CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.6790672540664673 +CCCCN(CCC(=O)C)N=O,0.6854883432388306 +OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,0.0753697082400322 +O=C1C=CC(=O)C=C1c1ccccc1,0.4311157763004303 +Clc1ccc(cc1N)C(F)(F)F,0.3300325572490692 +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],0.8725849390029907 +CCOP(=O)(N(C)C)C#N,0.330151230096817 +O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],0.9699615240097046 +OCN1[C@H](O)[C@H](N(C1=O)CO)O,0.14066441357135773 +COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,0.6689358949661255 +[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,0.5249301195144653 +Cc1ccc2c3c1ccc1c3c(cc2)ccc1,0.8688443899154663 +O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,0.08457927405834198 +O=NN1CSCC1C(=O)O,0.6082442998886108 +COP(=O)(OC)OC,0.2799376845359802 +Nc1ccc(c(c1C)N)N=Nc1ccccc1,0.8361808061599731 +CC(CO)Cl,0.5316745638847351 +C[n+]1c2ccccc2cc2c1cccc2,0.8170896768569946 +CCCCN1C2C1c1ccccc1-c1c2cccc1,0.826346755027771 +O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,0.7759379744529724 +Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.5447767376899719 +ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,0.8645720481872559 +OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,0.19671615958213806 +CC(N=C=NC(C)C)C,0.2029024064540863 +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,0.6897481679916382 +c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.8616730570793152 +N#N=NCC(Cn1cnc2c1ncnc2N)O,0.8049553632736206 +[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,0.9262984991073608 +CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,0.4034866392612457 +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],0.5689521431922913 +C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,0.044747237116098404 +Clc1cncc(c1)Cl,0.09826893359422684 +ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,0.8740764856338501 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.4388827681541443 +c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,0.7740511894226074 +CCCCCCCC(=O)Cl,0.11175646632909775 +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.07645346224308014 +Cc1nc(N)nc(n1)N,0.2202729880809784 +CCN(c1ccc(cc1)[N+](=O)[O-])CC,0.6939773559570312 +OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,0.5319852828979492 +NC(=O)OC1CO1,0.781851589679718 +Cc1ccc(c(c1)C)C,0.08963662385940552 +Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],0.5190808176994324 +[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,0.989467978477478 +c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,0.7982633709907532 +O=C1C=CC(=O)C=C1,0.3481106758117676 +Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.8444561958312988 +Cc1ccc(cc1)[C@H]1OC1,0.6516567468643188 +ClC(=C1C=CC(=O)O1)Cl,0.352645605802536 +c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,0.8753421902656555 +Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,0.13871259987354279 +COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,0.23390229046344757 +CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,0.5864015817642212 +CC(=O)c1ccccn1,0.18213200569152832 +S=C(NC1CCCCC1)NC1CCCCC1,0.17736268043518066 +ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,0.23887348175048828 +NNCCO,0.5363785624504089 +ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,0.9108881950378418 +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],0.7445061206817627 +CCCN(C(=O)SCc1ccccc1)CCC,0.24951109290122986 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.3369991183280945 +Cc1cnc2c(n1)cccc2,0.43838030099868774 +CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,0.16329249739646912 +N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],0.18372812867164612 +NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.3900455832481384 +Nc1sc2c(n1)C1CCCNC1CC2,0.4803818166255951 +ONc1ccc2-c3c(Cc2c1)cccc3,0.761723518371582 +[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,0.9588636159896851 +ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.10439987480640411 +Nc1ccc(c(c1)N)Cl,0.5300651788711548 +CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,0.031595710664987564 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,0.5615634918212891 +N#CC1=C(SCCS1)C#N,0.12258569151163101 +C[C@H](CCC(=O)c1cocc1)O,0.12793609499931335 +N#Cc1cc(ccc1N)[N+](=O)[O-],0.818787693977356 +CC(C(=O)NCc1ccc(cc1)Cl)Br,0.338610976934433 +CC[C@H]([C@@H](CO)C)C,0.06736885011196136 +Fc1cc2cccnc2c2c1cccc2,0.5901006460189819 +Oc1ccc(cc1)c1ccc(cc1)O,0.2649798095226288 +FC(COc1nc(N)nc(n1)N)(F)F,0.1976272314786911 +COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,0.9117571115493774 +O1Cc2c(C1)cccc2,0.24995949864387512 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,0.43646979331970215 +CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],0.22619645297527313 +COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,0.08832044154405594 +CCON(C(=O)c1ccccc1)OC(=O)C,0.4177514910697937 +CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,0.09235158562660217 +c1coc(c1)c1nc2c([nH]1)cccc2,0.30822163820266724 +Nc1ccccc1C(F)(F)F,0.2860279679298401 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.09393538534641266 +OC(=O)c1occc(=O)c1O,0.19362762570381165 +O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,0.2873862385749817 +Cc1cc(N)c(cc1C)C,0.4008994996547699 +O=Nc1cccc(c1)C,0.7361586093902588 +O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,0.7135236859321594 +C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,0.6073633432388306 +CC(=O)Nc1cnc2c(c1)cccc2,0.38193339109420776 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,0.9680889248847961 +[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,0.9606146812438965 +O=Nc1cc(ccc1C)[N+](=O)[O-],0.8678863644599915 +c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,0.9512984156608582 +C1CN2CCN1CC2,0.2388094961643219 +Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,0.16482475399971008 +FC(C(Cl)(F)F)(Cl)F,0.031987834721803665 +CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,0.13196370005607605 +Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.3065405786037445 +CNc1ccc2c(c1C)nc(cn2)C,0.6321062445640564 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,0.3620642423629761 +CCCCCCCCCCCCCCCCCCCC,0.10218173265457153 +CC1c2ccccc2-c2c1cccc2,0.24865059554576874 +CCCOc1ccc(cc1N)N,0.6616629362106323 +OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.5895245671272278 +N#N=NCC(C(C(C(C=O)O)O)O)O,0.7417646646499634 +COc1cc(ccc1O)C[C@H]1CO1,0.6007723808288574 +N1CCc2c(C1)cccc2,0.28907209634780884 +[O-][n+]1ccc(cc1)[N+](=O)[O-],0.5062465667724609 +CNCCO,0.1677256077528 +OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.21636752784252167 +Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9450173377990723 +Clc1ccc(c(c1)N)Cl,0.5235592722892761 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.4194321036338806 +BrCc1cccc(c1)[N+](=O)[O-],0.9023221731185913 +CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0.19037649035453796 +OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0.40001240372657776 +Cc1c(C)c(Br)c(c(c1Br)Br)Br,0.1405034363269806 +OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,0.1336735039949417 +COc1cc(CNC(=O)C(Br)C)ccc1OC,0.45949897170066833 +COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,0.708271861076355 +ONc1nc2c(n1C)cc(cn2)c1ccccc1,0.4759278893470764 +CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,0.23592627048492432 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.3684304654598236 +[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,0.8882635235786438 +Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,0.1665184050798416 +OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,0.08687873184680939 +O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,0.6125679016113281 +ClC[Si](C=C)(C)C,0.354457288980484 +OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,0.25782909989356995 +CCCCCCCCCCSCn1cc[n+](c1)C.Cl,0.2870464324951172 +OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,0.10895856469869614 +CCNN=NCC,0.744477391242981 +O=C1N(C)CCCN1C,0.2325574904680252 +Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.2588920593261719 +COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,0.7483320832252502 +Oc1cccc2c1C(=O)c1ccccc1C2=O,0.5975242257118225 +CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,0.18636488914489746 +CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,0.1980016678571701 +[O-][N+](=O)NC,0.8755383491516113 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.11958994716405869 +O=NN1CCO[C@H](C1)O,0.6690011620521545 +CCCCCCCCCCCCS,0.06935850530862808 +ONc1ccc(cc1)N=Nc1ccccc1,0.7767268419265747 +ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.630904495716095 +CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0.15867024660110474 +c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,0.8657083511352539 +ClC(C(=CC(=O)O)C(Cl)Cl)Cl,0.5885469317436218 +Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.2880834937095642 +CCN,0.27328789234161377 +CCC(=O)OCc1ccccc1[N+](=O)[O-],0.6114450693130493 +OCCNC(=O)N(CCCl)N=O,0.9024437665939331 +CCOP(=S)(SCSC(C)(C)C)OCC,0.24437983334064484 +c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,0.9319297671318054 +Cc1ccc(c2c1n(C)c1c2cccc1)C,0.7455351948738098 +Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,0.3666917383670807 +COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,0.3314816951751709 +CC(=O)OCc1c2ccccc2cc2c1cccc2,0.8245332837104797 +CCCc1cc(O)nc(n1)S,0.03698291629552841 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],0.8116741180419922 +O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,0.7460864186286926 +N#Cc1cccc(c1)C,0.2925838828086853 +Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,0.8498590588569641 +FC(C(F)(F)F)C(F)(F)F,0.16505643725395203 +CC(=O)N,0.31507188081741333 +CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,0.10691095888614655 +[O-][N+](=O)c1c(C)cccc1C,0.6573038697242737 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.11610092967748642 +OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,0.6774739027023315 +Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,0.1795555055141449 +CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,0.3474539816379547 +OCCCNC(=O)C(C(CO)(C)C)O,0.15943196415901184 +Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,0.7037360668182373 +OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,0.09467366337776184 +[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,0.9028096199035645 +Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],0.8476077914237976 +NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,0.35524097084999084 +Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,0.6702595949172974 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,0.49844732880592346 +OCCI,0.7099512815475464 +Nc1ccc2c(c1)c(Cl)ns2,0.6836126446723938 +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,0.8688233494758606 +Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,0.20538067817687988 +CC(ON(C(=O)c1ccccc1)OC(=O)C)C,0.3714725077152252 +c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,0.875653862953186 +Nc1ccc(c(c1)N)O,0.48798245191574097 +C/C(=N\O)/C(=O)C,0.46621665358543396 +O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,0.5008438229560852 +OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,0.17601153254508972 +ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,0.6816614866256714 +OC(C(=O)O)Cn1cncn1,0.11470530927181244 +CCOC(=O)N,0.4823490083217621 +NCCCCCCN,0.48091769218444824 +CCc1cccc2c1[nH]c1c2CCOC1(C)CC,0.4206048548221588 +C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,0.17875945568084717 +O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,0.06514550745487213 +O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,0.10220034420490265 +O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],0.17779701948165894 +COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,0.33136823773384094 +OCc1ccccc1,0.2430766075849533 +CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,0.2480376958847046 +Clc1ccc2c(c1)cc1c(c2)cccc1,0.6537920236587524 +Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],0.8358677625656128 +CCCCCCCCCCCCCCCCN,0.21301618218421936 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,0.09722937643527985 +CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,0.7673255801200867 +CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,0.7926445007324219 +O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,0.19218099117279053 +O=C(c1ccccc1)c1ccccc1,0.3173005282878876 +Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,0.13871259987354279 +NS(=O)(=O)c1ncn[nH]1,0.24396789073944092 +OCCP(=O)(O)O,0.06855130195617676 +C[N+]1(C)CCOCC1.Cl,0.06860308349132538 +CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,0.11511673033237457 +c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,0.7060546278953552 +[O-][N+](=O)NC(=N)NC,0.5111649632453918 +c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,0.7386995553970337 +O=Nc1ccc2c(c1)cccc2,0.8425518274307251 +ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,0.9315797686576843 +Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,0.19999273121356964 +O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,0.8206260800361633 +ClC[C@@H](CBr)Br,0.6738717555999756 +O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],0.12162359058856964 +ONc1cccc(c1)c1ccccc1,0.6179541349411011 +COc1ccc(cc1)/C=C/c1ccc(cc1)N,0.6107529401779175 +Nc1ccc2c(c1)cc1c([n+]2C)cccc1,0.9114387631416321 +Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.701180636882782 +C1CCC2(CC1)CO2,0.3131023943424225 +c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,0.6787794232368469 +BrCc1ccc2c3c1-c1ccccc1-c3ccc2,0.9579488635063171 +C=CC(=C)C,0.15189281105995178 +Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,0.9263874888420105 +Cn1c(N)nc2c1c1cccnc1cc2,0.7935150861740112 +O=C1NC(=O)C(=C(Cl)Cl)C1,0.3515279293060303 +Fc1ccccn1,0.07689441740512848 +C=CN1CCCC1=O,0.28331202268600464 +ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.9390507936477661 +ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,0.97123783826828 +CC(CCON=O)C,0.48329678177833557 +OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,0.09894107282161713 +OC(=O)c1sccc1S(=O)(=O)N,0.21672816574573517 +OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.7026006579399109 +O=C1C=C(O)c2c(C1=O)cccc2,0.314674973487854 +NNc1ccccc1,0.7867742776870728 +[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,0.9398864507675171 +OC(=O)Cc1ccc(cc1)NC(=O)C,0.10191216319799423 +CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.39429759979248047 +Clc1cccc2c1cccc2,0.43568888306617737 +COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,0.5413661599159241 +O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,0.5956429243087769 +C=CC(=O)NCCCN(C)C,0.1795194000005722 +O=Cc1ccccc1C,0.2883932888507843 +C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,0.07556438446044922 +CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,0.39470022916793823 +O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,0.943558394908905 +COc1cc(OC)[nH]c(=O)n1,0.3175903856754303 +[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,0.7180253267288208 +COc1cccc(c1)[N+](=O)[O-],0.7016431093215942 +CCCCc1c(=O)nc([nH]c1C)NCC,0.12754622101783752 +ONc1[nH]cnc2-c1ncn2,0.2051708996295929 +Oc1ccc(cc1)c1ccccc1,0.26347270607948303 +C/C=C/c1ccc(cc1OC)OC,0.4822874665260315 +O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],0.2796085476875305 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.39060497283935547 +O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,0.9177289009094238 +[O-][N+](=O)c1ccc2c(c1)n[nH]c2,0.7973997592926025 +CSCCl,0.6308856010437012 +BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,0.879680335521698 +Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,0.5208210945129395 +COC(=O)C1=CCCN(C1)C,0.23283600807189941 +COC(=O)C(=C)C#N,0.25670018792152405 +c1ccc2c(c1)c1sc3c(c1cc2)cccc3,0.8637530207633972 +Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,0.0805472731590271 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,0.9592083096504211 +NC(C(S)(C)C)C(=O)O,0.06623723357915878 +CC(N)(C)C,0.17654724419116974 +Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,0.767799973487854 +CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,0.7050489187240601 +O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,0.734163224697113 +O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,0.24033446609973907 +OCCNC(=O)C(O)C,0.2279353141784668 +OCc1ccc(cc1)OC,0.20204465091228485 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.06911192834377289 +CC1(OC1)c1ccc(cc1)Br,0.5848782062530518 +OCCN(CC)CC,0.18346214294433594 +O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,0.17723491787910461 +[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,0.9481314420700073 +Cn1c(N)nc2c1cc(cn2)c1ccccc1,0.49116429686546326 +CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,0.0705176591873169 +CNc1ncnc(c1)Oc1ccc(cc1)N,0.45421117544174194 +Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,0.8258429765701294 +CCCC/C=C/C=O,0.3216215968132019 +CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,0.22463932633399963 +O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,0.6333621740341187 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,0.9598867297172546 +COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,0.362151563167572 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.13137851655483246 +Cc1ccc(c(c1)C)N,0.49893420934677124 +OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,0.34711262583732605 +N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6514309644699097 +C1O[C@H]1C=O,0.9020942449569702 +C[N+](CC1OC1)(C)C,0.4421873092651367 +NC(=O)c1c(Cl)ccc(c1Cl)O,0.2506555914878845 +OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,0.3963400721549988 +CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,0.4464775621891022 +O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,0.14479103684425354 +CCOc1ccc(cc1)N=O,0.7546834349632263 +CC(=O)C=C,0.2697884142398834 +N#CC(/N=N/C(C#N)(C)C)(C)C,0.4728866219520569 +C1C2SCC=CN2C1=O,0.285112202167511 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,0.7563657164573669 +CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,0.5289250612258911 +Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,0.6123810410499573 +ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,0.5949877500534058 +OC[C@H](O)C,0.19582198560237885 +O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,0.6943257451057434 +Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,0.27769291400909424 +N#CC(=C(C#N)C#N)C#N,0.32611948251724243 +BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,0.2177550345659256 +OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,0.25004905462265015 +NCCNCCNCCNCCNCCN,0.6221233010292053 +OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,0.5548485517501831 +OC(=O)C=C,0.14537645876407623 +Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,0.9222577810287476 +CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,0.8812198638916016 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,0.9501689076423645 +[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],0.9364048838615417 +N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,0.4769415855407715 +O=C(Nc1snc2c1cccc2)Nc1ccccc1,0.40463986992836 +O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.578211784362793 +CCCCOCCOCCO,0.23673498630523682 +Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],0.36971646547317505 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.1290958970785141 +CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,0.2881539762020111 +OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,0.23589861392974854 +C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,0.17261728644371033 +[O-][N+](=O)c1cccc2c1snc2,0.7002384066581726 +COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,0.7910834550857544 +C1CCCN1,0.23310056328773499 +CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,0.8975714445114136 +Nc1cc(C)c(c(c1)[N+](=O)[O-])N,0.8185993432998657 +CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,0.8275872468948364 +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.5522058010101318 +COc1cc(O)nc(n1)NC(=O)N,0.22671326994895935 +OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,0.8368561863899231 +[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],0.8109493255615234 +Fc1cc(F)c2c(c1)nccc2,0.2680211663246155 +CCCCN(CC)CC,0.17312857508659363 +COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,0.4210382401943207 +COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,0.9378926157951355 +OC(=O)C(Cl)(Cl)Cl.[Na+],0.39798498153686523 +ONc1ccc(cc1)Sc1ccccc1,0.5143204927444458 +OC[C@H]1CO1,0.6841950416564941 +CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,0.7474899291992188 +ClC(C(C(F)(F)F)(F)F)Cl,0.34620675444602966 +O=NN(CC(=O)C)C,0.8438107371330261 +N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.33980411291122437 +N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,0.29903846979141235 +S=C=NCCc1ccccc1,0.4028136134147644 +OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,0.8452808260917664 +CCOc1nc(N)nc(n1)N,0.20030240714550018 +[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9438794851303101 +Cc1nccnc1C,0.12455640733242035 +CS(=O)(=O)C,0.13098207116127014 +C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,0.10919554531574249 +[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],0.3036695122718811 +CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,0.7551528215408325 +Nc1ccc2c(c1)cccn2,0.6209994554519653 +CC1OC(C)OC(OC(O1)C)C,0.08724451065063477 +COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.031262703239917755 +Nn1c2ccncc2c2c1cccc2,0.9065378308296204 +[O-][N+](=O)c1cccc(c1Cl)Cl,0.35255032777786255 +COC(CC(=O)C)(C)C,0.12283387035131454 +O=C1c2cc(ccc2OC21CC2)C(=O)C,0.516037106513977 +CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,0.2578386664390564 +OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,0.8887010812759399 +Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,0.18504361808300018 +N#C/C(=C(/C#N)\N)/N,0.758522093296051 +COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,0.6665728688240051 +OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,0.2507200837135315 +ONc1ccc(cc1)Cl,0.4936861991882324 +CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,0.40588632225990295 +O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,0.049243584275245667 +Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,0.8034486770629883 +ONC(=O)c1ccc2c(c1)cccc2,0.666587233543396 +O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,0.08994124829769135 +NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,0.6150825023651123 +O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],0.825218677520752 +CCCCCCCCC(=O)OCC=C,0.12699778378009796 +Fc1ccc(c2c1ccc1c2cccn1)F,0.512533962726593 +O1C[C@@H]1[C@@H]1OC1,0.8339365124702454 +OC(=O)C1CC(N(C1(C)C)O)(C)C,0.08464840799570084 +O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],0.6828754544258118 +NN(c1ccccc1)c1ccccc1,0.7131258249282837 +[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],0.6972536444664001 +Cc1cc(C)c(c(c1)C)N,0.47183722257614136 +CC(=C)C(=O)OCCO,0.3557204604148865 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.03511057794094086 +COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,0.44566550850868225 +CCCCCCCCCCCCCCCCCC(=O)O,0.027142057195305824 +CCCC(=O)OC1CCCCC1,0.1342066079378128 +Nc1ccc(cc1)Cc1ccc(cc1)N,0.3666917383670807 +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,0.8802217245101929 +COc1cc(N)ccc1N,0.7237589359283447 +OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,0.07711704820394516 +Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,0.6513633131980896 +N#Cc1ccc(cc1)C(=O)O,0.12995126843452454 +CC1=CC[C@H](CC1)C(=C)C,0.022983849048614502 +COC(=O)CCl,0.7745608687400818 +NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,0.2979629933834076 +COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,0.5114055871963501 +COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,0.4131218492984772 +O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,0.2913152575492859 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9532440304756165 +CC(=O)c1ccc(s1)[N+](=O)[O-],0.8349488973617554 +ClCc1ccc(cc1)OC(=O)C,0.3217751383781433 +ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,0.4411409795284271 +CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,0.17368650436401367 +Nc1ccccc1c1ccccc1.Cl,0.6000584363937378 +CC(C(=O)NCc1ccccc1)Cl,0.42382508516311646 +ClCC(F)(F)F,0.21251550316810608 +CCCCCC[N+](=O)[O-],0.3923952877521515 +CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,0.7392677664756775 +COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,0.5098570585250854 +OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,0.8262468576431274 +O=C(c1ccccc1NS(=O)(=O)O)N(C)C,0.19302840530872345 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,0.7276715040206909 +Nc1c2ccccc2nc2c1cccc2.Cl.O,0.7973522543907166 +CC(C(=O)O)N,0.21841156482696533 +NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,0.2804119884967804 +OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,0.2767980992794037 +BrCC=C,0.5459001660346985 +Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,0.5179648399353027 +CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,0.08087638765573502 +Nc1ccc2c(c1)c1ccccc1[nH]2,0.9059084057807922 +[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],0.9570392370223999 +Oc1cnc2c(c1)cccc2,0.3142628073692322 +CCCCOS(=O)(=O)C,0.1574552357196808 +Sc1ncnc2c1[nH]cn2.O,0.21728134155273438 +CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,0.17656877636909485 +C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,0.38976097106933594 +O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.1145126223564148 +CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,0.3332307040691376 +ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],0.8841102719306946 +COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,0.6805075407028198 +C=C[C@H]1CCC=CC1,0.04574207216501236 +O=Cc1ccc(cc1)[N+](=O)[O-],0.8599832653999329 +COC(=O)CCCC(=O)OC,0.2476055920124054 +CCc1ccc(nc1)C,0.13026782870292664 +Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,0.736351490020752 +CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,0.4466502070426941 +CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.08719300478696823 +O/N=C/C1N(CCN(C)C)C=CN1C,0.8179763555526733 +CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.09658733010292053 +C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],0.6980069279670715 +O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,0.250234454870224 +CCCOC(=O)c1cc(O)c(c(c1)O)O,0.38442596793174744 +Nc1ccc(cc1Cl)NOS(=O)(=O)O,0.3953520357608795 +OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,0.9133038520812988 +O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.08887173235416412 +Sc1ccc(cc1)[N+](=O)[O-],0.6288933753967285 +N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,0.6948522925376892 +CC(=C)C,0.0503200888633728 +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.6529334187507629 +Nc1ccc(cc1Cl)C(F)(F)F,0.3728163242340088 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,0.03429907560348511 +S(Cc1ccccc1)SCc1ccccc1,0.22770671546459198 +OCC(COP(=O)(O)O)O,0.16491642594337463 +Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,0.09989352524280548 +CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,0.5675851702690125 +O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,0.18276429176330566 +COCN(c1c(CC)cccc1CC)C(=O)CO,0.2139001190662384 +Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.7247976064682007 +O=C(C1(C)OC1)Nc1ccccc1,0.5622059106826782 +Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,0.7091307044029236 +c1ccc2-c3c(Cc2c1)cccc3,0.3443991541862488 +C[C@]1(OC1)c1ccccc1,0.3883720636367798 +OC(=O)C[C@H](C(=O)O)O,0.1324804425239563 +O=C([C@]1(C)OC1)NCc1ccccc1,0.48594942688941956 +CCCCOC(=O)c1cccc2c1nccc2,0.3733521103858948 +COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.9469138979911804 +O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,0.8693828582763672 +O=NN(c1ccccc1)c1ccccc1,0.6246582865715027 +CN(Cc1ccccc1)C,0.13140587508678436 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,0.9657852053642273 +O=NN1CCOC(C1)O,0.6690011620521545 +C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,0.12907394766807556 +CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0.06798113882541656 +CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,0.04301240295171738 +O=Cc1ccc(cc1)C,0.39497512578964233 +OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,0.16192765533924103 +CCCCN(/C(=N/O)/C=O)N=O,0.7579139471054077 +O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],0.8216239809989929 +ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,0.4783225655555725 +COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],0.6680363416671753 +NC(C(=O)O)CSC(C(Br)Cl)(F)F,0.4283340573310852 +ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,0.23755617439746857 +CCSCCSP(=S)(OC)OC,0.36886507272720337 +C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,0.1916562020778656 +C1CCCCC1,0.028545502573251724 +O=Cc1ccc2c(c1)OCO2,0.5322388410568237 +BrCC(COP(=O)(OCC(CBr)Br)O)Br,0.5131197571754456 +O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,0.03933907300233841 +COc1nsc2c1cccc2N,0.7474598288536072 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.09410936385393143 +Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.8347164988517761 +N#N=Nc1nc2c(n1C)ccc1c2cccc1,0.9542897939682007 +OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,0.4880337715148926 +CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,0.09373166412115097 +NC(=O)c1ccccc1C,0.3335851728916168 +OCC(=O)Nc1c(CC)cccc1CC,0.13391706347465515 +COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.7558776140213013 +C=CC(=O)c1ccc2c(c1)OCO2,0.496196448802948 +Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,0.3689189553260803 +CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,0.5831896066665649 +Fc1ccc2c(n1)cccc2,0.25830987095832825 +CC/C=C\C#N,0.4167940616607666 +CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,0.15983866155147552 +O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,0.3216518759727478 +CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,0.3938075602054596 +CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0.4633544981479645 +Clc1cc(Cl)nc(n1)Cl,0.040160030126571655 +ClC1CCN(CC1)N=O,0.8874273300170898 +CCCOO,0.3207157552242279 +OCC(C(c1ccccc1)N=N#N)O,0.5490630269050598 +CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,0.534135639667511 +CCc1ccccc1O,0.11102704703807831 +COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,0.09678034484386444 +O=NN1CCCCCC1,0.5678967833518982 +CCOC(=O)OCC,0.21475665271282196 +SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,0.08214441686868668 +OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],0.9233145713806152 +Nc1ccc(cc1)CCc1ccccc1,0.4131937623023987 +Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,0.6470509767532349 +Cl/C=C(\C(Cl)Cl)/Cl,0.6524028778076172 +COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.10872103273868561 +CCCCOC(=O)COc1ccc(cc1Cl)Cl,0.10996744781732559 +c1ccc(cc1)c1nc2c(o1)cccc2,0.2501348555088043 +CCCBr,0.43038415908813477 +CCCCNCCCC,0.21380385756492615 +COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,0.5353123545646667 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.03840486332774162 +BrCC(C)(C)C,0.2343958169221878 +ONc1ccccc1C,0.42012444138526917 +COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,0.1928931623697281 +OCc1ccc(o1)C=O,0.3310820460319519 +CNC(=S)N(C)C,0.4073300361633301 +[O-][N+](=O)c1cccc2c1c(C)ccc2,0.8807406425476074 +NC(=S)NCC=C,0.632309079170227 +Cn1c(N)nc2c1cc1cnccc1n2,0.7593509554862976 +CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,0.054776787757873535 +N#CC(c1cccc(c1)Oc1ccccc1)O,0.2743605077266693 +CC(Cc1ccccc1)N,0.21047770977020264 +[O-]C(=O)Cc1cccc2c1cccc2.[Na+],0.5612169504165649 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,0.8644803762435913 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,0.957197368144989 +CCC(=O)C,0.14487595856189728 +ClCc1ccc(cc1)C#N,0.7630504965782166 +Clc1cccc(c1)C(=O)O,0.10286078602075577 +CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,0.5505009293556213 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,0.5230108499526978 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,0.39194536209106445 +CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,0.17972584068775177 +COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,0.6747130155563354 +O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,0.11461319774389267 +CC(=O)N(c1snc2c1cccc2)C,0.4945370554924011 +Clc1c2ccccc2cc2c1cccc2,0.5851644277572632 +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,0.013544711284339428 +O[C@@H](c1ccccc1)[C@H](N)C,0.22013750672340393 +O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,0.8975492715835571 +OC1CC[N+](CC1)(C)C.[Cl-],0.025342857465147972 +Cc1cc(nc(n1)O)C1CC1,0.19080427289009094 +Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,0.5523267984390259 +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,0.8777432441711426 +[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],0.5098662376403809 +COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,0.3953363299369812 +Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,0.4211357533931732 +CNC1Cc2cccc3c2c(C1)ccc3,0.4015178680419922 +COCCOC(=O)c1ccccc1C(=O)OCCOC,0.2582213878631592 +OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,0.8605363965034485 +COc1ccc(cc1N)NOS(=O)(=O)O,0.3637843728065491 +CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,0.5831896066665649 +Oc1ccc(nn1)O,0.2520237863063812 +Nc1ccc(c(c1)C)N,0.5434280633926392 +CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,0.12998735904693604 +[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.8637087941169739 +CCCCCC(=O)OCC=C,0.1519509106874466 +Clc1ccc(cc1)C(Cl)(Cl)Cl,0.07206182926893234 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.578211784362793 +COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,0.40149372816085815 +[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,0.9627167582511902 +CC(C(CBr)Br)Cl,0.5920320749282837 +Brc1cc2cccnc2c(c1)C(=O)O,0.21188612282276154 +Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,0.6838288307189941 +CCS(=O)CCSP(=O)(OC)OC,0.4836195409297943 +ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,0.9913454055786133 +CN(N=O)C[C@@H](CO)O,0.5851446986198425 +ON1CN(Cl)CN(C1)Cl.[K+],0.3372190594673157 +CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,0.08113505691289902 +C=CC(=O)OCCOCCOC(=O)C=C,0.35562312602996826 +[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,0.9313076138496399 +O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,0.9552348256111145 +[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,0.9411454200744629 +Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,0.17910495400428772 +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,0.9000320434570312 +CCc1ccnc2c1cccc2,0.35886305570602417 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.06961727887392044 +OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,0.14509639143943787 +Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],0.21291258931159973 +OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,0.06720751523971558 +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,0.4446888864040375 +CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,0.34165650606155396 +CC(=O)/C=C/c1ccccc1,0.2653236985206604 +Cc1ccc2c3c1ccc1c3c(C2)ccc1,0.7520199418067932 +ClCc1ccc(cc1)[N+](=O)[O-],0.9110409617424011 +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,0.5509346723556519 +C[C@H](CN(C[C@H](O)C)N=O)O,0.5072544813156128 +CCCCCON=O,0.6461368799209595 +NC(=N)NNc1ccc(cc1)N=NC(=S)N,0.6584324240684509 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,0.731468677520752 +Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.7645119428634644 +OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,0.08648522198200226 +Cc1ccc(c(c1)N)O,0.4446329176425934 +OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,0.34396618604660034 +COC(=O)c1ccccc1CS(=O)(=O)N,0.28830546140670776 +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,0.8643282651901245 +Oc1ccc2c(c1)cccn2,0.3175659775733948 +Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,0.3372405469417572 +CNN=NC,0.6715309619903564 +CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.8038809895515442 +CCCC[C@H](COC(=O)C=C)CC,0.08388705551624298 +Cc1cccc2c1cccc2,0.49675559997558594 +Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,0.921148419380188 +CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,0.5259758234024048 +[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,0.903154194355011 +[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,0.19894257187843323 +c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,0.9408323168754578 +Clc1ccncc1,0.09176941215991974 +CC(=C)[C@@H]1CC=C([C@H](C1)O)C,0.05236708000302315 +C1CCC(CC1)NSc1nc2c(s1)cccc2,0.37756025791168213 +CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,0.5444356203079224 +[O-][N+](=O)OOC(=O)C,0.8126626014709473 +[O-][N+](=O)c1ccccc1[O-].[Na+],0.5078129768371582 +Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,0.5867355465888977 +Fc1cnc2c(c1)ccc1c2cc(F)cn1,0.534623384475708 +O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,0.8222564458847046 +O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,0.4336166977882385 +CSC(/C=N/O)(C)C,0.49125227332115173 +CNc1ccc2c(c1N)nc(cn2)C,0.8578557968139648 +CCOC(=O)NNc1nncc2c1cccc2,0.47516217827796936 +O=c1c2ccccc2[nH]c2c1cccc2,0.6550739407539368 +BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,0.44224292039871216 +O=Nc1c(CC)cccc1CC,0.4482986330986023 +COC(C(Cl)Cl)(F)F,0.4450865685939789 +Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,0.7622566223144531 +C1=Cc2c(C1)ccc1c2ccc2c1cccc2,0.7725709676742554 +Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,0.3301047384738922 +Br[C@@H](C=O)CBr,0.8763014078140259 +CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,0.08137933164834976 +[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,0.6493356823921204 +CSCNc1ccccc1OC,0.4677491784095764 +Nc1cccc2-c3c4c(-c12)cccc4ccc3,0.8878297805786133 +CC(N)C,0.18796208500862122 +Cc1cnc(c(n1)C)C,0.13284897804260254 +CCCCCCN(C(=O)N)N=O,0.6824564337730408 +COc1cc(N)c(cc1N)C,0.6396064758300781 +CCCN(C(=O)SCC)CCC,0.3741373121738434 +COc1cc(/C=C/C(=O)O)ccc1O,0.18851223587989807 +CS(=O)C,0.3008851408958435 +CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,0.047053612768650055 +OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.18531227111816406 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.19490297138690948 +[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.8412504196166992 +C1CCCCC[C@H]2[C@H](CCCC1)O2,0.5989702939987183 +Cc1cc(C)c(cc1C)C,0.05344969034194946 +SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,0.09711045026779175 +C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,0.3799136281013489 +Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,0.5614811182022095 +CCOC(=O)OC(=O)OCC,0.24502666294574738 +C/C=C/Cl,0.61774742603302 +CC(=O)/C=C\C1=C(C)CCCC1(C)C,0.10718457400798798 +CCN(c1ccc2c(c1)oc(=O)cc2C)CC,0.30900320410728455 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.02807719074189663 +Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,0.9023725390434265 +OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,0.12355518341064453 +ONc1nc2c(n1C)ccc1c2nc(C)cn1,0.7134842276573181 +CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,0.22591666877269745 +CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,0.05107535049319267 +Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,0.46273690462112427 +NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,0.6596425771713257 +NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.33133918046951294 +OC(=O)Cn1c(C)ncc1[N+](=O)[O-],0.3086879551410675 +CN(C1CCCCC1)C,0.07968249171972275 +Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.24644219875335693 +[O-][N+]1(C)CCC(=CC1)c1ccccc1,0.14253446459770203 +COc1cccc2c1C(=O)c1c(C2=O)cccc1,0.7025216221809387 +O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,0.9173914790153503 +[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9575233459472656 +Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,0.390158474445343 +[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],0.833660900592804 +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],0.9088190793991089 +C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,0.5168843269348145 +Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,0.19097763299942017 +O=Nc1ccc2-c3c(Cc2c1)cccc3,0.8132564425468445 +Clc1ccc(cc1)CC1OC1,0.581835150718689 +Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0.17127983272075653 +Cn1c(N)nc2c1cc1ccccc1c2,0.8837488293647766 +Nc1ccc(cc1)c1ccc(cc1)N,0.5774934887886047 +CC/C=C/C=C/C=C/C=C/C=C/OC,0.5261596441268921 +ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,0.5553470253944397 +Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,0.09323254972696304 +[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.8070998191833496 +O=C1CCC(=O)N1c1ccc(cc1)Cl,0.22027936577796936 +Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,0.6162222027778625 +COP(=S)(Oc1ccc(c(c1)C)N)OC,0.4919482171535492 +CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,0.7667192220687866 +[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,0.47657328844070435 +CCCC(=O)O,0.05371017009019852 +CCOC(=O)CNC(=O)C=[N+]=[N-],0.7188953161239624 +O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,0.10681813955307007 +Nc1nc2c([nH]1)cccc2,0.36691293120384216 +c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,0.714978814125061 +OC(=O)C(Cl)(Cl)C,0.13095910847187042 +Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9155982136726379 +N#C[Se]Cc1ccccc1,0.3689650595188141 +C[N+]1(C)CCCCC1.[Cl-],0.00929304026067257 +Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],0.8174270391464233 +CC(=O)C(=C)C,0.21272699534893036 +OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,0.47950315475463867 +c1ccc2c(n1)c1ncccc1cc2,0.7335169315338135 +O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,0.17025068402290344 +Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,0.6274539232254028 +O=CN(N=O)C,0.9393666386604309 +NCCCCCCCCCCC(=O)O,0.12337253987789154 +CCCCBr,0.3978789448738098 +N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,0.5452213287353516 +COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,0.33136823773384094 +Oc1ccc(cc1O)C(C)(C)C,0.13675688207149506 +COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,0.3172213137149811 +O=CNc1ccc2-c3c(Cc2c1)cccc3,0.6732975244522095 +COc1cc(OC)nc(n1)N,0.11861059814691544 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],0.09722937643527985 +OC(=O)c1cccc2c1nccc2,0.1001029834151268 +[O-][N+](=O)c1cccc2c1nc1ccccc1n2,0.9078752398490906 +OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,0.3172213137149811 +CCOC(=O)c1ccccc1C(=O)OCC,0.14952190220355988 +COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,0.39478281140327454 +Nc1ccc(c2c1cccc2)N,0.8345080614089966 +Fc1cnc2c(c1)ccc1c2cccc1,0.6606758832931519 +CC(=O)/C=C/C1=C(C)CCCC1(C)C,0.10718457400798798 +Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],0.19097763299942017 +CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],0.1838490068912506 +ClCc1ccc(cc1)Cl,0.6111220121383667 +OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,0.5130780339241028 +ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,0.4719478189945221 +CC(=C)OC(=O)C,0.13063029944896698 +Oc1ccc(cc1N)S(=O)(=O)O,0.31628546118736267 +OC1CCN(CC1)N=O,0.5573148727416992 +CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,0.6668701767921448 +NCCCN(C)C,0.37666699290275574 +Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,0.9149869680404663 +CCCCN(N=O)CCCC,0.49720463156700134 +COc1ccc(cc1)Nc1ccc(cc1)OC,0.5281335115432739 +O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,0.10061214119195938 +N[C@@H]1C[C@H]1c1ccccc1,0.4590350091457367 +C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.18834224343299866 +OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,0.7545639276504517 +CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,0.5026220083236694 +OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,0.14424046874046326 +Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,0.7192619442939758 +c1ccc2c(c1)c(CCC1CO1)ccc2,0.9240041971206665 +[N-]=[N+]=CC(=O)NCC(=O)N,0.8698285222053528 +CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,0.2796246111392975 +CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,0.283113569021225 +CC1(C)C2CCC3(C1C2)CO3,0.2544476389884949 +COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,0.06363405287265778 +N[C@@H](C(=O)O)Cc1ccc(cc1)F,0.09844214469194412 +CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,0.23242464661598206 +CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,0.28725284337997437 +OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,0.5151382684707642 +CCC(=O)N(c1ccc2c(c1)cccc2)O,0.7228597402572632 +OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.37359681725502014 +COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,0.7592951655387878 +CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,0.6157243847846985 +CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,0.2198125422000885 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,0.5716733932495117 +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.5357789993286133 +OC(=O)c1cnccc1C(F)(F)F,0.030511880293488503 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,0.8321352005004883 +OC(COc1cccc2c1cccc2)CNC(=O)C,0.5882502794265747 +ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,0.4146242141723633 +Oc1ccc(c(c1)C)Cl,0.24015359580516815 +ClCc1c2ccccc2c(c2c1cccc2)C,0.8475802540779114 +NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,0.5314172506332397 +C=C[C@H]1CO1,0.8290139436721802 +O=C=Nc1ccc(c(c1)N=C=O)C,0.6873602271080017 +COc1ccc(c(c1)O)C(=O)c1ccccc1,0.3879854679107666 +CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,0.3928960859775543 +Nc1cc2c(c3c1cccc3)ccc1c2cccc1,0.8537783622741699 +Cc1cc2c(nc1N)[nH]c1c2cccc1,0.7608029246330261 +CCCCOCC(=O)O,0.13736914098262787 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,0.20578332245349884 +CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,0.7338684797286987 +ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9764043688774109 +CCCCCCCCCCSCn1cc[n+](c1)C,0.2870464324951172 +C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,0.13317684829235077 +Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,0.5962254405021667 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05597573518753052 +CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.1388542354106903 +Nc1cc(nn1C)C1CC1,0.6370711326599121 +OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,0.22255344688892365 +O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,0.504266619682312 +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.1084304228425026 +O=c1ccc2c(o1)c1ccoc1cc2,0.7342599630355835 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.05276300758123398 +CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,0.28755518794059753 +O=C(c1ccccc1)Nc1snc2c1cccc2,0.3395540416240692 +OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,0.18642999231815338 +NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,0.5341273546218872 +NC(=O)N(c1ccccc1)c1ccccc1,0.46008676290512085 +N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,0.8138402700424194 +c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,0.8605672121047974 +Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,0.38203370571136475 +c1ccc2c(n1)cnnc2,0.6522530913352966 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],0.9743744730949402 +Nc1nc(nc(n1)O)NC(C)(C)C,0.14011713862419128 +O=C/C=C/c1ccc(cc1)[N+](=O)[O-],0.8887349367141724 +O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,0.04717106372117996 +Nc1ccc(cc1)F,0.3753291070461273 +CN(C(=O)Nc1ccc(cc1)Cl)C,0.40768852829933167 +BrCc1ccccc1,0.6620866060256958 +Nc1cccc2c1nccc2,0.7400592565536499 +O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.5066307783126831 +OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.6195744276046753 +Cn1cccc1,0.5678847432136536 +CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,0.5956303477287292 +Cl/C=C(/C(Cl)Cl)\Cl,0.7357081770896912 +Fc1ccc2c(c1F)cccn2,0.34722113609313965 +NC(C(=O)O)CCCCNCC(C(=O)O)N,0.2567416727542877 +O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,0.09251288324594498 +C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,0.07053123414516449 +O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,0.09313829243183136 +CCCCOP(=O)(Oc1ccccc1)OCCCC,0.13720068335533142 +CCCCN=NC(OO)(C)C,0.7012364864349365 +CCOC(=O)N(C)C,0.662007212638855 +CC1=CCC(CC1)C(O)(C)C,0.06454440206289291 +CCOC(=O)[C@H](Br)C,0.7020541429519653 +Fc1ccc2c(c1F)nccc2,0.30494850873947144 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.05328189581632614 +[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,0.8110971450805664 +CCNc1nc(NC(C)C)nc(n1)O,0.07040126621723175 +CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,0.06452865898609161 +Cc1ccccc1N.Cl,0.5616537928581238 +NC(=O)CI,0.8192310333251953 +Nc1ccc2c(c1C(C)(C)C)cccc2,0.4912109375 +CCCCOCCO,0.24178139865398407 +CCCCN(CCCO)N=O,0.6963554620742798 +OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,0.11770941317081451 +ClC(c1ccccc1)C(=O)NCc1ccccc1,0.5365092158317566 +Nc1sc2c(n1)cc(c(c2)C)C,0.7503706216812134 +OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,0.34615078568458557 +Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,0.6685503721237183 +N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,0.6339706182479858 +O=NN(C(=O)Oc1cccc2c1cccc2)C,0.9216252565383911 +CCO[P@@](=O)(N(C)C)C#N,0.3561475872993469 +COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,0.9435130953788757 +Nc1cccc(c1)O,0.2654898762702942 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,0.9682362675666809 +CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,0.11330755800008774 +CC(OP(=O)(F)C)C,0.07538681477308273 +CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,0.14361755549907684 +O=CN(c1ccccc1)O,0.6834276914596558 +COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,0.37565961480140686 +NC(C(=O)O)CSCCCl,0.6807631254196167 +Oc1ccc2c(c1)OCO2,0.23671670258045197 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.13446906208992004 +Nc1ccc2c(c1)cc1c(n2)cccc1,0.9077580571174622 +CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,0.14703524112701416 +OC(=O)C(c1cccc(c1)Oc1ccccc1)O,0.17101801931858063 +C[C@@H]1CC[C@H](CC1)C(C)C,0.05071692913770676 +CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.26893186569213867 +ClC[C@H]1CO1,0.9639598727226257 +C1CCc2c(C1)cccc2,0.26986607909202576 +Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,0.8742650151252747 +Oc1ccc2c(n1)cccc2,0.3078739643096924 +CCc1ccccc1,0.15147633850574493 +OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,0.27102604508399963 +OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,0.33624014258384705 +Fc1cnc2c(c1)c1ncccc1cc2,0.5994993448257446 +Cc1cc(C)c2c(c1N)nsn2,0.7642019391059875 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,0.37016329169273376 +c1cc2cccc3c2c(c1)CC3,0.4700040817260742 +Nc1[nH]c(=O)c2c(n1)[nH]nn2,0.18751096725463867 +CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,0.08509852737188339 +COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,0.6097057461738586 +OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,0.46954745054244995 +OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,0.22944855690002441 +ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,0.6885238885879517 +OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,0.7531368732452393 +Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.6623061895370483 +ClC([C@H]1OC1)(Cl)Cl,0.7952041625976562 +ONc1cc(ccc1C)[N+](=O)[O-],0.8886513710021973 +CC(=C)C1CCC2(C(C1)O2)C,0.18219394981861115 +OCCN=N#N,0.7819528579711914 +CCn1c(N)nc2c1ccc1c2ncc(n1)C,0.8397756814956665 +COC(=O)CC(=O)C,0.2336619347333908 +OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,0.7153314352035522 +NNS(=O)(=O)c1ccc(cc1)C,0.7276320457458496 +c1cc2ccc3c4c2c(c1)cnc4ccc3,0.89886873960495 +N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,0.9190080761909485 +CCOC(=O)C=C,0.365989089012146 +OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,0.4327477514743805 +Cc1ccc2c(c1)c(N)c1c(n2)cccc1,0.8927388191223145 +O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,0.17793023586273193 +[O-][n+]1ncc2c(c1)cccc2,0.6559554934501648 +[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,0.917263388633728 +ClCC(CBr)(Br)C,0.5880040526390076 +CCCCCNc1snc2c1cccc2,0.504489541053772 +C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,0.23545420169830322 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,0.788152813911438 +CCN(c1ccc(c(c1)O)N=O)CC.Cl,0.7895444631576538 +CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,0.8215053677558899 +CC/C=C/C=C/C=C/C=C/C=O,0.6031509637832642 +Clc1cccc2c1nccc2,0.322733610868454 +CCCCCCCCCc1ccc(cc1)O,0.08013001084327698 +Cc1ccccc1O,0.27017733454704285 +CNc1nc(C)c(c(n1)O)C,0.09123663604259491 +C=CCN1C2C1c1ccccc1-c1c2cccc1,0.885127067565918 +CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,0.13412413001060486 +O=Nc1c(O)ccc2c1cccc2,0.7662526369094849 +Oc1ccc(c(c1)Cl)Cl,0.2257586270570755 +CNC(=O)Nc1ccc(cc1)Br,0.4578847289085388 +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9800931215286255 +O=c1c2cccc3c2c2c1cccc2cc3,0.7652262449264526 +OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.6740934252738953 +COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,0.1648394912481308 +Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,0.9504426121711731 +O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,0.42040500044822693 +Oc1cc(O)cc(c1)O.O.O,0.2141176462173462 +NC(=S)Nc1ccccc1,0.5688462257385254 +COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],0.7963923215866089 +COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,0.17397098243236542 +O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,0.36783021688461304 +O=C(n1cncc1)n1cncc1,0.40347951650619507 +O=NN(Cc1ccc(cc1)C)C,0.8530109524726868 +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,0.12308619171380997 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.3263700008392334 +ClCSP(=S)(OCC(C)C)OCC(C)C,0.5399675369262695 +ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,0.649265468120575 +COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,0.504331111907959 +Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],0.9156926274299622 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.36172014474868774 +CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,0.7290223836898804 +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,0.8813053965568542 +CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,0.19662417471408844 +Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9653207659721375 +Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,0.8742650151252747 +O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,0.11077145487070084 +Nc1cccc2c1cccc2,0.7871695756912231 +O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9607011675834656 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,0.30607977509498596 +CNCCCN1c2ccccc2CCc2c1cccc2,0.6802352666854858 +[O-][N+](=O)NC(=N)NC,0.5336692929267883 +Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,0.23889584839344025 +COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,0.6026893258094788 +O=NN(Cc1ccc(cc1)Br)C,0.91703861951828 +ClCCNC(=O)N(CCCl)N=O,0.9786281585693359 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,0.04425394535064697 +CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,0.2430507242679596 +OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,0.40197157859802246 +O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.10631746053695679 +OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,0.9073597192764282 +COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,0.2769051194190979 +[O-][N+](=O)CCC(=O)O,0.449786514043808 +NN1C(=O)c2c(C1=O)cccc2,0.7267811298370361 +CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,0.7195667028427124 +CC(=O)/C=C/c1ccc2c(c1)OCO2,0.5597493648529053 +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,0.49017852544784546 +[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,0.5984602570533752 +Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,0.5822110772132874 +Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,0.8472667932510376 +OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.8645830154418945 +[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,0.8773249387741089 +CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,0.12250427901744843 +ONS(=O)(=O)c1cccc2c1nccc2,0.37771785259246826 +O=NN(C(=O)N)C[Si](C)(C)C,0.768147349357605 +O=C1NC(=O)C(=C(Cl)Cl)C1Cl,0.8061246871948242 +Cc1cc2ncccc2c2c1n(C)cn2,0.8576090931892395 +C=C1CC(=O)O1,0.15883368253707886 +Cc1ccc(cc1)C(O)(C)C,0.12219052016735077 +Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.8222097158432007 +COc1ccc(cc1)CNC(=O)[C@H](Br)C,0.5624524354934692 +Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,0.9549388885498047 +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],0.9561158418655396 +ClC/C(=C(\C(=O)O)/Cl)/C=O,0.590822160243988 +CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,0.9290693402290344 +CN(CCCN1c2ccccc2CCc2c1cccc2)C,0.5623326301574707 +Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,0.772983729839325 +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,0.3506346344947815 +OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,0.43036946654319763 +O=Nc1[nH]cnc1c1ccccc1,0.5910450220108032 +O=Nc1ccc(cc1)Nc1ccccc1,0.8571817278862 +COc1ccc2c(c1)oc(=O)cc2CBr,0.7183881402015686 +OCN=N,0.5553858876228333 +CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,0.5227075815200806 +C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,0.11580123752355576 +c1ccc(nc1)c1ccccn1,0.18976345658302307 +c1cc(OC[C@H]2CO2)c2c(c1)cns2,0.7975544333457947 +Clc1nncc2c1cccc2,0.5596605539321899 +NCCNc1cccc2c1cccc2,0.9015958905220032 +c1ccc(cc1)Cc1ccccc1OCC1CO1,0.8413985371589661 +OC(=O)c1ccc(c2c1snn2)O,0.306847482919693 +CCCCN([C@H](OC(=O)C)CCC)N=O,0.732880175113678 +COS(=O)(=O)OC,0.430060476064682 +Nc1ccc2c(c1)c(N)c1c(n2)cccc1,0.8945371508598328 +C[C@H](COC[C@H](O)C)O,0.22292165458202362 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,0.13132652640342712 +CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,0.24578706920146942 +[O-][N+](=O)[CH-]CCCC,0.6297591924667358 +OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,0.6752040386199951 +CNC(=O)Nc1ccccc1,0.22759275138378143 +CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,0.7065763473510742 +CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,0.07869132608175278 +O=C(c1ccc(cc1)Cl)NCOC(=O)C,0.3465331494808197 +NC(=O)[C@H]1CO1,0.8906470537185669 +OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,0.3844335973262787 +CCCCCCCCCC,0.11458830535411835 +OC(=O)CI,0.44559764862060547 +Cc1cccc2c1cc1c(c2)ccc2c1cccc2,0.8754183650016785 +CSc1nnc(c(=O)n1N)C(C)(C)C,0.5793758034706116 +CC1CS1,0.7449332475662231 +ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,0.9032222628593445 +BrCC(=O)Nc1ccccc1,0.6271325349807739 +CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,0.8368051648139954 +OO[C@@H]1CCCc2c1cccc2,0.520450234413147 +Oc1nc(Cl)nc(n1)Cl,0.09448431432247162 +N#CCCCCC#N,0.19400107860565186 +C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,0.46130600571632385 +CCOc1cccc(c1)N,0.49118542671203613 +SCc1ccccc1,0.2522488236427307 +OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,0.13724450767040253 +Nc1ccc2c(c1N=Nc1ccccc1)cccc2,0.9127287864685059 +CCCCCCCCCCCCO,0.14067333936691284 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.12211090326309204 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,0.21670839190483093 +OC(=O)C1OC1C(=O)O,0.48820582032203674 +CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,0.5698469877243042 +CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.8348709940910339 +COc1nccc(c1S(=O)(=O)O)C(F)(F)F,0.04658243805170059 +COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,0.3210318088531494 +[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,0.5018469095230103 +CCOc1cccc(c1)[N+](=O)[O-],0.7415724992752075 +O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,0.19680766761302948 +COC(=O)C(Cl)C,0.7604641318321228 +COC(=O)c1ccc(cc1)O,0.37876662611961365 +CC(Nc1nc(O)nc(n1)O)(C)C,0.06495875120162964 +[O-][N+](=O)c1cccc2c1[nH]nc2,0.7973179221153259 +COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],0.9738807678222656 +COc1cc(CNC(=O)[C@H](Br)C)ccc1O,0.3599728047847748 +OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,0.8649817705154419 +CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,0.07928286492824554 +O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],0.16925491392612457 +CCOC(C)(C)C,0.12411471456289291 +ONc1ccc(cc1)C(=O)C,0.6754800081253052 +N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,0.3404855728149414 +ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,0.9621986150741577 +OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.023809760808944702 +Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.752450704574585 +CCCCCCCCCCCC(=O)NCCO,0.18768510222434998 +Cc1cccnc1,0.3147802948951721 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,0.13345129787921906 +c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,0.906262218952179 +Cc1ccc(cc1)O,0.23552760481834412 +O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,0.2712203860282898 +Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.8125051259994507 +CCOCC,0.23247292637825012 +O=C/C=C/c1ccc(o1)[N+](=O)[O-],0.9010893106460571 +CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,0.09244027733802795 +O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,0.13181564211845398 +ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.6309496164321899 +c1ccc(cc1)Oc1ccccc1,0.22192177176475525 +ClCC(CCl)Cl,0.5206362009048462 +CC1CCc2c(C1)occ2C,0.13595178723335266 +CC(=O)CCC(=O)C,0.1427690088748932 +c1ccccc1,0.1990489661693573 +c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,0.8965779542922974 +Nc1ccc(c(c1)O)C,0.40639105439186096 +[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,0.8300582766532898 +NC(=O)N=NC(=O)N,0.7607964277267456 +COc1nncc2c1ccnc2,0.7504347562789917 +CCCOC(=O)c1ccc(cc1)O,0.22018501162528992 +CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,0.18443629145622253 +OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,0.10747934877872467 +COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.13124096393585205 +O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,0.922084629535675 +NNc1nncc2c1cncc2,0.8594017028808594 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.4092480540275574 +O=C1C=CC(=NC(=O)C)C=C1,0.6496367454528809 +O=C(c1ccccc1)C(=O)C,0.4034837782382965 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,0.7944052815437317 +COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],0.9027467966079712 +CCOC(=O)C(C(=O)C)Cl,0.6188523173332214 +CCOC(=O)C(=C)C#N,0.3655536472797394 +O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,0.6285519599914551 +C1OCCO1,0.21965289115905762 +C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.28683191537857056 +CCN=[N+](CC)[O-],0.7536547780036926 +Cc1ccc(c(c1)S(=O)(=O)O)N,0.20684342086315155 +O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,0.2725291848182678 +COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,0.37866297364234924 +[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,0.6067644357681274 +Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.29454198479652405 +Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,0.44361233711242676 +NCCO,0.34021902084350586 +CCOCCOC(=O)/C=C/c1ccc(cc1)OC,0.3871658444404602 +OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.6670886278152466 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.10038717836141586 +OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,0.41159695386886597 +Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],0.9409604072570801 +Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,0.560177206993103 +CS(=O)(=O)OCCCCOS(=O)(=O)C,0.16322943568229675 +COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.6242247819900513 +C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,0.2318907231092453 +OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,0.06867729872465134 +OCC(CBr)(CBr)CO,0.5597888827323914 +CCCC[C@H](C=O)CC,0.19582335650920868 +COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,0.5680626034736633 +Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.36178532242774963 +Cc1cccc(c1)C(=O)Cl,0.35865065455436707 +Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,0.8276113271713257 +COC(=O)c1csc(c1S(=O)(=O)N)C,0.47721949219703674 +CC([N+](=O)[O-])(Cl)Cl,0.8728408813476562 +O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9616461992263794 +O=NN(CC(=O)C)CC(=O)C,0.8580359220504761 +OC1C2OC2c2c(C1O)ccc1c2cccn1,0.8592265844345093 +NNc1ccccc1.Cl,0.8370407223701477 +CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.044217921793460846 +Cc1cc(C)nc(n1)N,0.21764278411865234 +COC[C@H]1CO1,0.7352404594421387 +CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,0.5451074242591858 +ClCCCN(C)C,0.6115508079528809 +COc1cc(N)ccc1C,0.5415773391723633 +CCC/C=N\O,0.5221356153488159 +O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,0.625268816947937 +CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,0.20000092685222626 +O=CC1=CCC(CC1)C(=C)C,0.19943730533123016 +Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,0.9785881042480469 +Cc1nc2c(nc1C)ccc1c2nc(n1C)N,0.8862630724906921 +CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,0.6797043681144714 +CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,0.8407515287399292 +COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,0.2582698464393616 +[O-][N+](=O)c1ccccc1C(F)(F)F,0.3674473464488983 +c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,0.6070671081542969 +CN(N=Nc1ccc(cc1)Cl)C,0.7819054126739502 +C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,0.4639231562614441 +Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0.040210332721471786 +c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,0.9545266032218933 +O1CCOCCOc2c(OCCOCC1)cccc2,0.5386000871658325 +CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,0.14933684468269348 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,0.2170291244983673 +N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,0.7599055171012878 +O=NN1CCC[C@@H](C1)Cl,0.9000590443611145 +SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.36663228273391724 +OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,0.5291454195976257 +Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,0.6549413800239563 +OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,0.8069170713424683 +Oc1cccc(c1)/C=N/c1snc2c1cccc2,0.6428605914115906 +CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,0.13272935152053833 +[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,0.8041421175003052 +Nc1cnc2c(c1C)nc1n2cccc1C,0.8028475046157837 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,0.09714995324611664 +OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.8039361834526062 +Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.7030472755432129 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,0.9765031933784485 +O=C1C(=O)C2(C(C1CC2)(C)C)C,0.16109223663806915 +O=Cc1c2ccccc2cc2c1cccc2,0.7984650135040283 +C[C@H](c1ccccc1)O,0.1776117980480194 +[O-][N+](=O)NC(=N)N(N=O)CCCCCC,0.808703601360321 +BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9644076228141785 +CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,0.2349863052368164 +COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,0.694996178150177 +Cc1ccc(cc1)OC[C@@H]1OC1,0.8099042177200317 +C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0.1117493137717247 +COc1cccc(c1O)C=O,0.44791579246520996 +Nc1ccccc1.Cl,0.4423993229866028 +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.6208451986312866 +O=CC=C(Cl)Cl,0.6389276385307312 +Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],0.9462917447090149 +OC/C=C(\CCC=C(C)C)/C,0.1945199966430664 +CC(=O)OC(=O)C,0.2385895550251007 +O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,0.6541089415550232 +CCC(C1NC(=O)C(=C1O)C(=O)C)C,0.11862914264202118 +COS(=O)(=O)C,0.2904134690761566 +C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,0.1266312301158905 +COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0.19381625950336456 +[O-][N+](=O)c1ccc2c3c1CCc3ccc2,0.8992902636528015 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.16061168909072876 +N[C@@H](C(=O)O)CS,0.15553689002990723 +CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,0.632886528968811 +CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.5137916803359985 +O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,0.2450503408908844 +COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,0.5278404951095581 +CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,0.36793699860572815 +O=Cc1ccco1,0.4464973509311676 +O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,0.14607597887516022 +O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,0.6251484155654907 +Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,0.5654296875 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,0.13459044694900513 +Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,0.8730853796005249 +COC(=O)Nc1nc2c([nH]1)cc(cc2)O,0.31173452734947205 +[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,0.9302675127983093 +BrC(c1ccccc1)C(=O)NCc1ccccc1,0.5176430344581604 +CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,0.13892300426959991 +CC(c1ccccc1)N(C)C,0.23187804222106934 +O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],0.7438486814498901 +COc1ccc(cc1)O,0.3222147822380066 +COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,0.32594674825668335 +Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,0.36747652292251587 +O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,0.12022522836923599 +Cc1cc(ccc1N)/N=N/c1ccccc1C,0.9180496335029602 +CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,0.26477912068367004 +[O-][N+](=O)c1cccc2c1cccc2,0.8992398977279663 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.30363181233406067 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,0.20342227816581726 +CNC[C@H](c1cccc(c1)O)O,0.2954367995262146 +COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,0.8353388905525208 +OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,0.8205572366714478 +c1ccc2c(c1)cc(cc2)OCC1CO1,0.9422961473464966 +[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.9472101330757141 +OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.8845731019973755 +CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,0.9420537948608398 +[O-][N+](=O)c1ccccc1C(=O)C,0.7859176993370056 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.45892319083213806 +OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,0.10823120921850204 +CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,0.4427254796028137 +Fc1c[nH]c(=O)[nH]c1=O,0.14528603851795197 +OCC[C@H](CCC=C(C)C)C,0.1393631249666214 +C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,0.2363385707139969 +CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,0.7457008361816406 +CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,0.8903177976608276 +[O-][n+]1cccc2c1c(O)ccc2,0.6687232255935669 +OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,0.28017401695251465 +CCn1c(N)nc2c1c(C)cc1c2cccn1,0.8253610730171204 +CCn1c(N)nc2c1ccc1c2nc(cn1)C,0.8315423130989075 +O=Nc1c(C)n(n(c1=O)c1ccccc1)C,0.6339316964149475 +ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,0.9015140533447266 +OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,0.9069265127182007 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.12154928594827652 +CC(=O)ON(c1ccccc1C)C(=O)C,0.6018226742744446 +CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,0.9140491485595703 +FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,0.5407645106315613 +c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,0.9257092475891113 +Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,0.8860917091369629 +Nc1cccc2c1nc1ccccc1n2,0.9049681425094604 +N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,0.7189251184463501 +Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,0.6259140968322754 +Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.9025748372077942 +ClCc1ccccn1,0.5063451528549194 +CC(OC(=O)COc1ccc(cc1Cl)Cl)C,0.1589389145374298 +OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.7721481323242188 +O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,0.785496175289154 +CCCCN(CCCC)N,0.5359318256378174 +CCC(Nc1snc2c1cccc2)C,0.5369517207145691 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,0.2378150224685669 +CC(CCOC(=O)/C=C\c1ccccc1)C,0.23854787647724152 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.06963999569416046 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,0.5217321515083313 +COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,0.2769051194190979 +c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,0.9496622085571289 +Nc1c2ccccc2cc2c1cccc2,0.8680927157402039 +OCC(c1ccc(cc1)NC(=O)N(C)C)C,0.2825620472431183 +C=CCc1ccc(c(c1)OC)O,0.27463260293006897 +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,0.5970438122749329 +Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,0.8889471292495728 +CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,0.29094111919403076 +[O-][N+](=O)c1cc2c(Cl)nsc2cc1,0.8429568409919739 +Clc1ccccc1S(=O)(=O)N,0.17771056294441223 +COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],0.97186678647995 +Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,0.8775472640991211 +O=Nc1ccccc1c1ccccc1,0.6229650974273682 +Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,0.8048914074897766 +COC(=O)c1ccccc1O,0.2302197962999344 +CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,0.5462666749954224 +CNC(=O)Oc1cccc2c1cccc2,0.6638116836547852 +CC(=O)N(c1ccc2c(c1)cccc2)O,0.8824076652526855 +O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,0.10631746053695679 +Oc1ccc2c(c1)cccc2,0.47767743468284607 +ON1C(C)(C)CCCC1(C)C,0.084004245698452 +CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.741597056388855 +CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,0.29353293776512146 +Nc1ccc2c(c1)scn2,0.6825240850448608 +ONc1ccc(cc1)N=O,0.8624285459518433 +COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,0.41258248686790466 +COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,0.7737249732017517 +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,0.6188885569572449 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0.970020592212677 +COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.3534289598464966 +CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.46484583616256714 +BrCc1ccc(cc1)[N+](=O)[O-],0.929667592048645 +O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,0.912723183631897 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.7000243067741394 +NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,0.5598973035812378 +ClCCN(CCCl)CCCl,0.6751553416252136 +O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.7648935914039612 +COc1cc(CNC(=O)C(Br)C)ccc1O,0.3599728047847748 +OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,0.938372015953064 +CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,0.6592248678207397 +CCCCC#N,0.1924414336681366 +O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,0.34812554717063904 +Nc1ccc(c(c1)C)c1ccc(cc1C)N,0.6537870764732361 +OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,0.40447646379470825 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,0.9728759527206421 +[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,0.975378155708313 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9731071591377258 +CCCC[C@H](CO)CC,0.08727870881557465 +CC(=CCC1CCCC1=O)C,0.2452155351638794 +CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,0.898658275604248 +ONc1c(C)cccc1C,0.6416099667549133 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.10908730328083038 +COC(=O)c1ccco1,0.3804042339324951 +O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,0.6161742806434631 +OCC12OOC2(C)c2c(O1)cccc2,0.35820910334587097 +CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,0.33466750383377075 +Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,0.07175333797931671 +O1CCOCCOCCOCC1,0.21510152518749237 +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,0.11890845000743866 +CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,0.747888445854187 +ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,0.2827165126800537 +OC1=CC(=O)C1=O.[Na+],0.7119606137275696 +CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,0.7141925096511841 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.09743408858776093 +Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,0.8698068857192993 +O=c1ccc(c[nH]1)C(F)(F)F,0.09157775342464447 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,0.8187540173530579 +C[C@H](COC(C)(C)C)O,0.14916637539863586 +CC(CCOC(=O)CC(C)C)C,0.21075955033302307 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.14188899099826813 +CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,0.19697988033294678 +OC1C2OC2c2c(C1O)ccc1c2nccc1,0.8688150644302368 +c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,0.9402565956115723 +C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,0.07510897517204285 +Sc1nc2c([nH]1)cccc2,0.30397212505340576 +Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,0.7647310495376587 +c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,0.9727879762649536 +Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,0.4601556658744812 +CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,0.13791167736053467 +COC(=O)CCCCC(=O)OC,0.26048269867897034 +Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.2529366612434387 +CONC(=O)Nc1ccc(cc1)Br,0.5962813496589661 +Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,0.8579776883125305 +Nc1cnc2c(c1)cccc2,0.7757874727249146 +OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,0.8362782597541809 +ClCCN(P(=O)(O)N)CCCl,0.5795656442642212 +ClCCN[P@]1(=O)OCCCN1CCCl,0.7303295135498047 +N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,0.7625482678413391 +ClCc1cccc(c1)[N+](=O)[O-],0.9021490216255188 +C[C@H](C(=O)Nc1ccccc1)Br,0.6380040049552917 +NC(=O)Nc1ccc(cc1)Br,0.6551979780197144 +OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,0.6027559041976929 +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,0.8370005488395691 +OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.49731945991516113 +ClCC1=C(Cl)C(=O)OC1,0.7656364440917969 +OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.637124240398407 +CCc1ccc(cc1)C,0.15215547382831573 +Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],0.19237248599529266 +Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,0.28799694776535034 +NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,0.8875295519828796 +Nc1cc2cccc3c2c2c1cccc2cc3,0.9399374723434448 +O1CC1Oc1ccccc1,0.6410629749298096 +O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,0.2394782304763794 +Clc1ccc(cc1)CNC1CCCC1,0.28182196617126465 +O=Cc1ccc2-c1cocc2COC(=O)C,0.5732361078262329 +c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,0.12845122814178467 +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9544183015823364 +S=c1ssc(c1C)c1cnccn1,0.31125038862228394 +CCC(=O)C(=O)C,0.2903589606285095 +C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,0.8895907402038574 +Oc1ccc(cc1)Cl,0.26686328649520874 +CN(c1ccc(nn1)NN)C[C@H](O)C,0.483501672744751 +Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,0.40749305486679077 +Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,0.27289512753486633 +Oc1ccccc1c1nc2c(o1)cccc2,0.2416542023420334 +CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,0.03493810445070267 +[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,0.9433912038803101 +COc1cc(F)ccc1[N+](=O)[O-],0.595831573009491 +CCCCOCCCC,0.2327701598405838 +COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,0.9058486819267273 +OC(=O)CC(=O)O,0.1055469885468483 +CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,0.06380510330200195 +Cc1ccc(o1)C,0.22295629978179932 +CCCCCCC=C,0.09848616272211075 +FC(C(F)(F)F)Cl,0.14635643362998962 +CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,0.13615532219409943 +ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,0.3537847101688385 +Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,0.9327771067619324 +COc1ccc(ccc1=O)[N+](=O)[O-],0.9120036363601685 +c1ccc2c(c1)oc1c2cccc1,0.7461497187614441 +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,0.09001542627811432 +Cc1ccc(c2c1c1ccccc1[nH]2)C,0.7633064985275269 +OCCOc1ccccc1,0.34978818893432617 +O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,0.4614392817020416 +O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,0.297728955745697 +O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,0.3904019892215729 +S=C1SSC2=NCCN12,0.6610278487205505 +[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,0.8178965449333191 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,0.9436566233634949 +Nc1ccc2c(c1)oc1c2cccc1,0.8937445878982544 +CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,0.16085445880889893 +OC(=O)CC[C@@H](C(=O)O)N.[K+].O,0.3161882162094116 +Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],0.9340521097183228 +N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9659099578857422 +[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],0.9757968187332153 +c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,0.8663814663887024 +Fc1ccc2-c3c([C@H](c2c1)C)cccc3,0.37104105949401855 +CNCCS(=O)(=O)O,0.17837396264076233 +ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,0.6282764673233032 +CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,0.029261598363518715 +N#N=NCc1ccccc1,0.844765305519104 +OC1C2OC2c2c(C1O)ccc1c2cccc1,0.9059812426567078 +O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,0.8355274200439453 +OC(=O)C(CC(=O)O)CC(=O)O,0.1567271649837494 +CCn1c2ccc(cc2c2c1cccc2)N,0.9223718643188477 +O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,0.4922025799751282 +COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,0.6670185923576355 +O=Cc1ccccc1[N+](=O)[O-],0.8000728487968445 +C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,0.739639401435852 +OC(=O)CC[C@@H](C(=O)O)N.O.N,0.3161882162094116 +CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,0.16400468349456787 +NC(=N)S(=O)O,0.45446333289146423 +OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,0.08254162967205048 +CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,0.212262824177742 +NC(=O)C[C@H]1CO1,0.7255556583404541 +ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,0.19986769556999207 +C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,0.2390586882829666 +Clc1cccc(c1)C(=O)Cl,0.212436243891716 +O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,0.904650092124939 +OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,0.269320547580719 +CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,0.5861877799034119 +CC(OC[C@@H]1OC1)(C)C,0.6282764673233032 +[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,0.7786396741867065 +NCCNCCNCCNCCN,0.715737521648407 +N#CSCSC#N,0.4350571632385254 +OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,0.09313829243183136 +CCNc1cccc(c1)O,0.2805827260017395 +O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,0.11843204498291016 +O=NN(c1ccccn1)C,0.6523979306221008 +C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,0.41454094648361206 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.16960102319717407 +COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,0.6905726194381714 +OCCBr,0.8251174092292786 +[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,0.9832806587219238 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,0.21738684177398682 +C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,0.31928354501724243 +CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.6415261030197144 +OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.22565074265003204 +CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,0.36505359411239624 +OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,0.42028746008872986 +Nc1cccc2c1-c1ccccc1C2,0.6544159650802612 +O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.6112509369850159 +CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,0.214359849691391 +CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],0.09127199649810791 +N=C(Nc1ccccc1)Nc1ccccc1,0.14748509228229523 +[O-][N+](=O)c1ccccc1Cl,0.6242877840995789 +COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],0.3107535243034363 +c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,0.859341025352478 +Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.7642802000045776 +CC(=O)Nc1ccc(cc1)Sc1ccccc1,0.2861267924308777 +O=C1C=C(O)C(=O)c2c1cccc2,0.5064429044723511 +CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,0.7782173156738281 +c1ccc(cc1)c1ccccc1OC[C@H]1CO1,0.7727991342544556 +O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,0.21124431490898132 +CCCCN(C[C@@H](CC)O)N=O,0.680280327796936 +OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.07016260921955109 +CN(c1ccc2c(c1C)nc(c(n2)C)C)C,0.7145334482192993 +O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,0.8042689561843872 +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,0.9501786231994629 +O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,0.26074671745300293 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9731885194778442 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.06462042778730392 +[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],0.7975834012031555 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.25546470284461975 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.13537688553333282 +CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,0.22138109803199768 +C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,0.20218949019908905 +O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.8483420610427856 +Nc1ccc2c(n1)n1cccc(c1n2)C,0.8451135754585266 +CN(c1ccc(cc1)/C=C/c1ccccc1)C,0.4561890959739685 +O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,0.5324843525886536 +NNC(=O)c1[nH]c2c(c1N)cccc2,0.7964227199554443 +OCCC#N,0.2703414857387543 +CCOc1ccc(cc1)NO,0.752440333366394 +S=P(N1CC1)(N1CC1)N1CC1,0.8193916082382202 +CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,0.3025774359703064 +Nc1ccc(cc1)Cl.Cl,0.5816959142684937 +N#CC(O)(C)C,0.23783373832702637 +Nc1ccc(cc1)/N=N/c1ccc(cc1)N,0.820670485496521 +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,0.9541857838630676 +BrCC1=C(Br)C(=O)OC1O,0.6816568374633789 +Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,0.8418152928352356 +Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,0.6616262793540955 +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],0.9745947122573853 +O=C(C(F)(F)F)C(F)(F)F,0.07000621408224106 +OCC(CBr)(Br)C,0.6193868517875671 +c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,0.774247944355011 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.0498163178563118 +CC(=O)/C=C/c1ccco1,0.3914148211479187 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],0.6628463864326477 +Cc1cc(C)cc(c1)N,0.35064131021499634 +O=NN(Cc1ccc(cc1)C(=O)O)C,0.5795084238052368 +COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,0.1446264088153839 +CC(c1ccccc1)CCN=N#N,0.6015368700027466 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,0.9747613668441772 +C1CCSCS1,0.15441188216209412 +Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],0.6450831294059753 +COc1ccc2c(c1)C1CCCCC1C=C2,0.691299557685852 +OC(=O)[C@H](CC[S@](=O)(=N)C)N,0.1440143585205078 +COc1c2ccc(=O)oc2c(c2c1cco2)OC,0.7625182271003723 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,0.7472234964370728 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.543267011642456 +CCN(c1ccc(cc1)N=Nc1ccccc1)CC,0.7516672611236572 +CCC12OC2O1,0.7768912315368652 +NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,0.1654045283794403 +Nc1ccc(cc1C)c1ccc(c(c1)C)N,0.7247061133384705 +Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,0.22712159156799316 +COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,0.7577081918716431 +ClC(=O)c1ccccc1C,0.2382766306400299 +Cc1cc(C)c2c(c1)c1ccccc1cc2,0.7990239262580872 +NC(=O)N,0.4492158889770508 +OC(=O)c1ncc(cc1Cl)C(F)(F)F,0.046943217515945435 +COc1ccc(cc1)C1OC1C,0.7162418365478516 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.11464500427246094 +CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.9249693155288696 +ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,0.34682705998420715 +OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,0.583726704120636 +CSc1ccc(cc1)Cl,0.28516989946365356 +CCOC(=O)c1ccc(cc1)N(C=O)O,0.7090063095092773 +C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,0.8409097790718079 +ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,0.9576292037963867 +OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,0.334411084651947 +N[C@H](C(=O)O)CSCCCl,0.6807631254196167 +Clc1ccc2c(n1)cccc2,0.5205487608909607 +ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,0.9381172060966492 +O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,0.8330667614936829 +O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,0.11947298049926758 +CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,0.7186638116836548 +CCSCCOP(=S)(OCC)OCC,0.26176291704177856 +CC(C(=O)NCc1ccccc1)NCc1ccccc1,0.21537092328071594 +O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,0.7658083438873291 +CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,0.4560966491699219 +[O-][N+](=O)c1cccc(c1O)c1ccccc1,0.6584644913673401 +Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,0.6766260266304016 +CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,0.04761778935790062 +Nc1ccc(cc1)c1ccccc1C,0.7543582916259766 +COc1ccc(cc1C(C)(C)C)O,0.11301376670598984 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.024675702676177025 +[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,0.5866758227348328 +Oc1[nH]nc2c1cccc2,0.1331869661808014 +CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,0.42458829283714294 +O=Cc1cccc(c1)c1ccccc1,0.5075892210006714 +O1C2C1C1N=NC2C2C1O2,0.8647027015686035 +CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,0.15519767999649048 +FC(C(Cl)(Cl)F)(Cl)Cl,0.03514181077480316 +BrCC(Br)(Br)Br,0.38993969559669495 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,0.7358132600784302 +Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,0.8643419146537781 +NC(=O)N/N=C/C(=O)O,0.6880971193313599 +O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,0.7415346503257751 +[O-][N+](=O)c1ccccc1Br,0.575652539730072 +CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,0.2956615686416626 +CCN(C(=O)N(C)C)N=O,0.8666350245475769 +CC[N+](=NC)[O-],0.7942410707473755 +O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.1445523202419281 +CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,0.4360814690589905 +OC(C(Cl)(Cl)Cl)O,0.3766036629676819 +OC[C@@H](CI)O,0.7615519762039185 +CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,0.9239262342453003 +N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,0.9185910224914551 +OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,0.4127538204193115 +CNP(=S)(N1CC1)N1CC1,0.8172853589057922 +CC(N(C(C)C)N)C,0.6574125289916992 +Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,0.26990270614624023 +Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,0.8180301785469055 +Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,0.8974956274032593 +Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,0.8754941821098328 +O=C/C=C(\CCC=C(C)C)/C,0.36637601256370544 +CC(=O)Nc1ccc(cc1)C,0.2903493046760559 +OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,0.32738426327705383 +Nc1ccccc1N,0.6251543760299683 +CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,0.04558972641825676 +OCCN1CC1,0.7013034224510193 +C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,0.13671764731407166 +[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],0.853236198425293 +c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.9058049917221069 +O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,0.8033791780471802 +[O-][n+]1ncc2c(c1)cccn2,0.7226656675338745 +COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,0.5009080171585083 +C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,0.5019890069961548 +CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,0.3832126259803772 +c1cnc2c(c1)C1OC1CC2,0.5046690702438354 +CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,0.10243816673755646 +CC(=O)CC(O)(C)C,0.07403221726417542 +CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,0.8848366737365723 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9740167856216431 +Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,0.8212500810623169 +CCOCCOC(=O)/C=C\c1ccc(cc1)OC,0.3397284150123596 +CC[Si](CC)(Cl)Cl,0.10893966257572174 +Cc1nccc2c1[nH]c1c2cccc1.Cl,0.6315167546272278 +Nc1ccc(cc1)S(=O)(=O)O,0.20142272114753723 +[N-]=[N+]=NCCC(C(=O)O)N,0.7447075843811035 +[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.7112218141555786 +OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,0.765950083732605 +C1CCC2C(C1)c1ccccc1C1C2O1,0.7671593427658081 +CC[C@@H](NCCN[C@@H](CO)CC)CO,0.1455649435520172 +OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,0.8186528086662292 +BrCC(=O)c1ccc(cc1)c1ccccc1,0.6819847822189331 +OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,0.5396248698234558 +CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,0.0700676292181015 +CNS(=O)(=O)c1ccc(cc1)N,0.5385009050369263 +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,0.9046093821525574 +OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],0.13049140572547913 +CN(N=O)CCCC,0.7872306108474731 +O=C1C=Cc2c3c1cccc3ccc2,0.7711560130119324 +CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,0.7817003726959229 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.1398216187953949 +CC(=O)OCCOCCOCCOC(=O)C,0.3490605354309082 +Oc1ncnc(c1)O,0.1132032498717308 +CCCOS(=O)(=O)C,0.2793278098106384 +OCCCCl,0.7013124823570251 +Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,0.4192579686641693 +CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,0.1063181608915329 +Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,0.8640199899673462 +OCc1ccc(cc1)O,0.2694169580936432 +CCOc1ccc(cc1)N,0.7219446301460266 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.7093521952629089 +O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],0.7443519830703735 +ClCCOCCCl,0.7825232744216919 +c1ccc2c(n1)c1[nH]ccc1cc2,0.7602051496505737 +O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,0.8067463636398315 +CC(=O)c1ccncc1,0.23905782401561737 +OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],0.1442021280527115 +O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,0.8639200925827026 +CC(NC(C)C)C,0.12162548303604126 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8591397404670715 +O=C1CCCCC1,0.1757882982492447 +CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,0.11620094627141953 +O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,0.42393702268600464 +Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,0.4913838803768158 +[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,0.9461688995361328 +OCc1ccc(cc1N)[N+](=O)[O-],0.9098831415176392 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.15057045221328735 +Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,0.6605058312416077 +O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,0.1381615251302719 +CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,0.15351484715938568 +CCSC(=O)N1CCCCCC1,0.5086154341697693 +CCOP(=S)(OCC(C)C)SCCl,0.6074584722518921 +Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,0.8052389025688171 +COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,0.4739081859588623 +COc1cc(Cl)nnc1c1ccccc1,0.3583630621433258 +ClC(C(=O)C)Cl,0.8330708742141724 +C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,0.1653892695903778 +Clc1cc(Cl)c(c(c1)Cl)Cl,0.11084119230508804 +O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],0.9392854571342468 +COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,0.3783114552497864 +OC1CCCCC1,0.08622506260871887 +CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9045074582099915 +Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,0.496547132730484 +CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,0.3690463602542877 +Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,0.736611008644104 +OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,0.4595224857330322 +c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,0.8706191182136536 +N#N=NC(c1ccccc1)c1ccccc1,0.6276792883872986 +Cn1sc(cc1=O)Cl.Cn1sccc1=O,0.4645572602748871 +Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,0.850339412689209 +C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.14782848954200745 +O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,0.9599777460098267 +O=C(c1ccccc1O)OCc1ccccc1,0.21085694432258606 +CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.6701952219009399 +[O-][N+](=O)c1cc(N)c(c(c1)N)C,0.8844792246818542 +Cc1cccc(c1)Br,0.20835670828819275 +CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,0.7386997938156128 +O=S1(=O)CCCC1,0.2662280797958374 +[O-][N+](=O)c1ccc2c(c1)cc[nH]2,0.8567678332328796 +Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],0.9395187497138977 +OC(=O)c1ccc(c(c1)Cl)Cl,0.1593092530965805 +C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,0.6723414659500122 +OCCO,0.18296459317207336 +[O-][N+](=O)c1cccc2c1ccc1c2cccc1,0.9486857652664185 +NCC(=O)Nc1ccccc1,0.551182746887207 +CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,0.1695745885372162 +Nc1cccc(c1)N,0.4068965017795563 +CCOCCOC(=O)C,0.4754599630832672 +Cc1cccc2c1nc1c(c2)ccc2c1cccc2,0.8301141858100891 +OCC(CO)(C)C,0.1139843612909317 +OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.19159919023513794 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,0.37342554330825806 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.2937013804912567 +NC(C(=O)O)CN=N#N,0.7435324192047119 +Cc1cnccn1,0.3735654354095459 +Cc1ccc2c(-c3ccccc3C2C)c1,0.507207989692688 +CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,0.7227622866630554 +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,0.1863638460636139 +COc1ccc(cc1)C=C,0.343921959400177 +OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,0.36196568608283997 +[O-][N+](=O)CC,0.7832437753677368 +CNC(=O)ON=C(SC)C,0.6456224918365479 +CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,0.24269075691699982 +CCOC(=O)[C@@H](C(=O)C)Cl,0.5344787836074829 +c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,0.9730358123779297 +c1ccc2c(c1)cc1c(c2)cccc1,0.824979305267334 +Cl[C@@H]1CN(C[C@H]1Cl)N=O,0.9765033721923828 +Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,0.8495187759399414 +BrC(C(Br)Br)Br,0.5303398370742798 +COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,0.3632132112979889 +OC(=O)c1ccco1,0.24723753333091736 +O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],0.9820873141288757 +CC(S(=O)(=O)Cl)C,0.5292792320251465 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,0.22380609810352325 +COC(=O)C12OC2(C)C(OC1=O)C,0.3180314600467682 +O[C@@H]1OC(=O)C(=C1C)Cl,0.20307838916778564 +OC1C=Cc2c(C1O)ccc1c2nccc1,0.7181368470191956 +COc1cc(ccc1O)C(=O)C,0.34220564365386963 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.10442756116390228 +CO[C@@H]1OC1(C)C,0.5739368200302124 +COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,0.5599193572998047 +OC(=O)c1cc(O)c(c(c1)O)O,0.22708281874656677 +Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,0.5836866497993469 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.19297966361045837 +O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,0.35952073335647583 +CN(/N=N/c1ccc(cc1)Br)C,0.7036762833595276 +O1C=CC2C(C=C1)O2,0.5263723134994507 +OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.2252652943134308 +c1cc[n+]2c(-c3cccc[n+]3CC2)c1,0.5301847457885742 +Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,0.948809802532196 +N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.06976945698261261 +O=C1C=C(C)C(=O)c2c1cccc2,0.6298038363456726 +O=Cc1cccc2c1nccc2,0.42962899804115295 +O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,0.6388696432113647 +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,0.8477591276168823 +CC(=O)OCC12OOC2(C)c2c(O1)cccc2,0.20638957619667053 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.7343977689743042 +CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,0.6638566255569458 +O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,0.4803157448768616 +O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,0.22789447009563446 +[O-][N+](=O)c1cccc2c1oc1c2cccc1,0.8998403549194336 +COc1ccc(c(c1)C)N,0.5798121690750122 +Cc1nnc(c(=O)n1N)c1ccccc1,0.8437175750732422 +OC1OC(=O)C(=C1Cl)Cl,0.33283063769340515 +NC1CCCC(C1)N,0.17398203909397125 +C/C=C(\C=O)/Cl,0.6781261563301086 +COc1ccc(cc1N)N,0.7153423428535461 +Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,0.6697066426277161 +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.6165162324905396 +[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],0.9543342590332031 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.16563886404037476 +OCC#C,0.16619440913200378 +OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,0.8605387806892395 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.6289008259773254 +CCCCCCCCSCN1C=CN(C1)C,0.5244450569152832 +[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,0.7717297673225403 +CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,0.08746542036533356 +CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,0.42204540967941284 +NC(C(=O)O)C(C)C,0.17763400077819824 +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,0.8284554481506348 +CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.6418878436088562 +OC(=O)CCC(=O)O.[Na+],0.09765049070119858 +OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,0.6808911561965942 +C1=C[C@@H]2[C@H](C=C1)O2,0.7665925025939941 +COC(=O)C(=C)Cl,0.36481723189353943 +CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,0.19217416644096375 +COC(=O)C(NC(=O)C)CSCC(Br)C,0.5695400834083557 +CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,0.1810845136642456 +CN(C(=S)SNCCNSC(=S)N(C)C)C,0.5043100118637085 +COCCN(c1c(C)cccc1C)C(=O)C(=O)O,0.22767996788024902 +Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],0.6374734044075012 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.5554717779159546 +BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,0.593795120716095 +CCN(c1ccc(cc1)[N+]#N)CC,0.7294085621833801 +ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,0.4679018557071686 +CCN(C(=O)N)N=O,0.7713232040405273 +[O-][N+](=O)c1c(C)cccc1C(=O)O,0.5268180966377258 +CC(C[C@@H]1NC(=O)CNC1=O)C,0.13426506519317627 +CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,0.024280978366732597 +N#N=NCC(Cn1cnc2c1ncnc2Cl)O,0.780721127986908 +OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.3284946382045746 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.47858771681785583 +O=Cc1ccc(cc1)N,0.6606296300888062 +CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,0.2291707694530487 +O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.024733001366257668 +ClCc1ccc(cc1)CCl,0.62542724609375 +O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,0.3431597650051117 +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.3983728289604187 +[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,0.899006724357605 +Oc1ccc2c(c1)cccc2O,0.4717666208744049 +Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,0.5584322214126587 +CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,0.36418434977531433 +Oc1cccc2c1nccc2,0.3685024380683899 +CC1(OC1)c1ccc(cc1)c1ccccc1,0.6172639727592468 +CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,0.44899725914001465 +O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,0.7992863059043884 +C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,0.46397557854652405 +c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,0.7917135953903198 +OCCOCCO,0.2504538595676422 +O=NN(c1ccccc1)O,0.7468556761741638 +Cc1ccc(cc1NCC)O,0.2607060372829437 +Nc1scc(n1)c1ccccc1,0.6314750909805298 +ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.9724224805831909 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.15780875086784363 +OCCCNP(=O)(N(CCCl)CCCl)O,0.5513126850128174 +O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,0.295977383852005 +OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,0.41681361198425293 +O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,0.6320545673370361 +O=CC1=CCCC2(C1(C=O)C2)C,0.6629899144172668 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14044269919395447 +FC(c1ccc(cc1)Cl)(F)F,0.12085537612438202 +CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,0.11768288910388947 +CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,0.7584832906723022 +Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,0.35479921102523804 +COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,0.10553805530071259 +CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,0.1698905974626541 +CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,0.0748131051659584 +Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,0.5599445700645447 +Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,0.7079657316207886 +Cc1cc(C)nc(n1)Nc1ccccc1,0.2440141886472702 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,0.17428909242153168 +Cc1cccs1,0.33980876207351685 +CNC(=O)Oc1cccc2c1OC(C2O)(C)C,0.20423731207847595 +OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,0.7581902742385864 +C[C@H]1CCOS(=O)(=O)O1,0.2322498857975006 +CCCCOC(=O)c1ccc(cc1)N,0.3786967396736145 +Clc1cccnc1,0.24027390778064728 +Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],0.7544392347335815 +O=NN1CCC(=O)NC1=O,0.6396766901016235 +Nc1ccccc1c1ccccc1,0.6425013542175293 +O=C1C=CC(=N#N)C=C1,0.8173726797103882 +COP(=O)OC,0.38802891969680786 +OCC12OOC2(CO)Oc2c1cccc2,0.31133508682250977 +Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,0.9028365015983582 +ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,0.6258569955825806 +C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,0.15752074122428894 +COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,0.427554190158844 +COc1ccc2c(c1)[nH]c1c2CCN=C1C,0.7238569855690002 +C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,0.7548206448554993 +COC1=CC=CC=CC1,0.47603639960289 +[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,0.9754006266593933 +OC(=O)COc1ccc(cc1Cl)Cl.CNC,0.22729651629924774 +CN(P(=O)(N(C)C)N(C)C)C,0.15959784388542175 +O=NN(C(=O)c1c(NC)ncn1C)C,0.6398650407791138 +FC(C(F)(F)F)F,0.2475532740354538 +OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,0.3770373463630676 +c1ccc2c(c1)ccc1c2cccn1,0.8413578271865845 +COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,0.9247058629989624 +BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,0.6632136702537537 +[O-][N+](=O)C1CCCC1,0.6607068777084351 +Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,0.9480036497116089 +OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,0.5679470300674438 +Cc1ccc(c2c1ccc1c2cccc1)C,0.7483295202255249 +c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,0.8887457847595215 +O=C1c2ccccc2-c2c1ccc1c2cccc1,0.8036099672317505 +O=CN(c1cccc(c1)Cl)O,0.6462216973304749 +CC(NC(=O)Nc1ccccc1)C,0.11837761104106903 +NNC(=O)CN(c1ccc2c(c1)cccc2)C,0.9129026532173157 +C[C@H](CN1C[C@@H](OC1=O)C)O,0.4157175123691559 +ClCC(=O)CCl,0.8395304679870605 +CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,0.3999015986919403 +NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,0.18553179502487183 +ONc1nc2[nH]c3c(c2cc1C)cccc3,0.7824574708938599 +[O-][N+](=O)/C=C/c1ccccc1,0.7983812093734741 +COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,0.8809067010879517 +O=C(c1ccccc1)OOC(=O)c1ccccc1,0.3183034658432007 +CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,0.2071864902973175 +CCc1cccc(c1NC(=O)C)CC,0.13664796948432922 +OC(=O)Cc1c[nH]c2c1cc(O)cc2,0.2807296812534332 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.13666747510433197 +Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,0.36260104179382324 +ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,0.5242716670036316 +N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,0.07881724089384079 +[O-][N+](=O)c1cc(O)c(cc1Cl)N,0.8547174334526062 +Clc1ccc(c(c1)Cl)C(=O)O,0.11232177168130875 +ClCC(=O)c1ccc(cc1)NC(=O)C,0.6290445923805237 +O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,0.15591663122177124 +COc1ccc(cc1)C(C=C)O,0.2326740026473999 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07143060863018036 +[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,0.9588826298713684 +Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,0.06473718583583832 +[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,0.8586540222167969 +CN1C=CN(C1/C=N/O)CCOCC#C,0.6097688674926758 +CCc1ccc(cc1)[N+](=O)[O-],0.7375707030296326 +CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,0.2710800766944885 +Nc1cccc(c1)S(=O)(=O)O,0.21727976202964783 +OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,0.8585450053215027 +CCCCO,0.09343650937080383 +CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,0.1252133846282959 +OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,0.14227895438671112 +OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,0.3403475880622864 +CC12OC1C1CCCCC1c1c2cccc1,0.5690267086029053 +OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,0.5871735215187073 +CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,0.04961886256933212 +O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,0.8760074377059937 +Oc1ccccc1c1ccccc1,0.24624507129192352 +COc1ccc(c(c1)C(C)(C)C)O,0.08780644834041595 +[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],0.9457257390022278 +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,0.960311233997345 +Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,0.8237230181694031 +Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,0.2885079085826874 +c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,0.8843612670898438 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,0.07270518690347672 +Nc1ccc(cc1)Br,0.6735423803329468 +CCCO,0.10358808189630508 +CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,0.19604408740997314 +Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,0.3732489049434662 +O=Cc1ccc(cc1)Cl,0.4693428575992584 +CC(=O)C,0.14756563305854797 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,0.8815661668777466 +CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,0.8862969279289246 +ClCC[N+](CCCl)(C)[O-].Cl,0.47729191184043884 +C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,0.5330849885940552 +CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,0.8414936065673828 +OC(=O)c1ccc(cc1)[N+](=O)[O-],0.6798683404922485 +Oc1nc(O)nc(c1)C(=O)O,0.11856802552938461 +OC(=O)c1ccc(cc1N)S(=O)(=O)C,0.21765032410621643 +Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],0.4237731993198395 +ClCCN(P1(=O)OCCC(=O)N1)CCCl,0.5489178895950317 +CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,0.4408124089241028 +Nc1c2cc(C)ccc2nc2c1cc(C)cc2,0.8560817837715149 +CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,0.5570393204689026 +OCc1c(N)cccc1[N+](=O)[O-],0.8459597826004028 +CCNc1nc(N)nc(n1)Cl,0.26829153299331665 +[O-][N+](=O)c1[nH]cnc1c1ccccc1,0.6527775526046753 +[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8501714468002319 +Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,0.8244882822036743 +CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,0.650417149066925 +Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,0.9448419809341431 +Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.7172485589981079 +OCCc1ccccc1[N+](=O)[O-],0.6295751333236694 +C=CC(=O)OCC(C)C,0.30459481477737427 +O=C/C=C\c1ccccc1,0.40318480134010315 +OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,0.12809939682483673 +COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],0.9081045985221863 +O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],0.9258666038513184 +O=NN1CCCC1,0.7746884822845459 +O1CCC2(CC1)CO2,0.22913818061351776 +Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],0.9583355784416199 +OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.327554315328598 +O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,0.30960631370544434 +OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,0.18940365314483643 +O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,0.27141454815864563 +CCOc1ccccc1C(=O)N,0.2316133975982666 +O=Nc1ncn(c1c1ccccc1)C,0.6225438714027405 +NCN,0.265468567609787 +C[n+]1c2ccccc2c(c2c1cccc2)N,0.876319408416748 +CNC(=O)Oc1cccc2c1cccc2,0.6184757351875305 +[O-][N+](=O)c1ccc2c(c1)CCN2,0.9136160612106323 +CN(C)C,0.13782161474227905 +[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,0.9215483665466309 +O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],0.6851825714111328 +OC(=O)COc1ccc(cc1)Cl,0.19878968596458435 +Clc1cccc(c1)Cl,0.116876982152462 +COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,0.4151833951473236 +Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,0.5421316623687744 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.2347041368484497 +ClCCCC(=O)N(c1snc2c1cccc2)C,0.6875624060630798 +CCCCCCOC(=O)C(=C)C,0.18201851844787598 +O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,0.8026543855667114 +CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,0.18572886288166046 +Nc1ncc2c(n1)nc[nH]2,0.5691845417022705 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,0.9483879804611206 +OCC(CBr)(CBr)CBr,0.5221859216690063 +CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,0.24482758343219757 +COc1cc(ccc1N)c1ccc(c(c1)OC)N,0.7621229290962219 +CCCO/C=C/C=C/C=C/C=C/C=C/CC,0.5411807298660278 +OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.053862519562244415 +CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,0.3753615617752075 +CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,0.47841930389404297 +ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,0.8767406344413757 +OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,0.8668465614318848 +Cc1cccc2c1nccc2,0.5514364242553711 +CS(=O)(=O)O,0.05552779883146286 +CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,0.7549890875816345 +O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,0.5395234227180481 +C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,0.5222338438034058 +CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,0.0813777819275856 +CCCCN(CCCC)CCO,0.14232470095157623 +OC(=O)Cn1cncn1,0.12561160326004028 +O=CCC(c1ccc(cc1)C(C)(C)C)C,0.07112526893615723 +CCS,0.18368320167064667 +ClCCCC(=O)N(c1snc2c1cccc2)CC,0.6373726725578308 +O=C1c2ccccc2-c2c3c1cccc3ccc2,0.7994499802589417 +Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,0.9100092053413391 +Nc1[nH]ccc2-c1c1ccccc1n2,0.6460801362991333 +CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.25429850816726685 +CNc1ccc(cc1)/N=N/c1ccccc1,0.7761603593826294 +[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,0.7185255289077759 +CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,0.501576840877533 +[O-][N+](=O)c1cc2c(N)snc2cc1,0.9572847485542297 +CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,0.16984684765338898 +[O-][n+]1cccc2c1C1OC1C=C2,0.7338421940803528 +Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],0.37253886461257935 +CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,0.06853440403938293 +O=C/C=C(/CCC=C(C)C)\C,0.36637601256370544 +Nc1ccc(c(c1)Cl)C,0.646541953086853 +O=CC[C@H](CCC=C(C)C)C,0.21869520843029022 +C1N2CN3CN1CN(C2)C3,0.34329745173454285 +CCN(C(=O)Cc1ccccc1)CC,0.3069358766078949 +CCN(CC)CC,0.2815832495689392 +NC[C@]1(C)C[C@H](N)CC(C1)(C)C,0.12074818462133408 +COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,0.46329301595687866 +OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,0.14822694659233093 +NC(C(=O)O)CSC(=O)NCCCl,0.7520309686660767 +Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.7860173583030701 +CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,0.83568274974823 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,0.4884451925754547 +CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,0.5953054428100586 +Oc1ccc(c(c1Cl)Cl)Cl,0.22316201031208038 +OCCN(CCO)C,0.15628603100776672 +Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],0.5962847471237183 +O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,0.19514018297195435 +Fc1cc2cccnc2c2c1cccn2,0.5170341730117798 +CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,0.23683395981788635 +CC12OOC2(C)Oc2c1ccc1c2nccc1,0.5240716934204102 +CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,0.12568072974681854 +NCc1ccc(cc1)CN,0.6489561796188354 +ONc1cccc(c1C)C,0.48986905813217163 +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.6189092993736267 +Cc1ccccc1Cl,0.15875650942325592 +CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,0.21285095810890198 +Nc1cnc2c(c1)c1ccccc1cc2,0.9129630923271179 +ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9473558664321899 +Nc1cccc2c1cc1ccccc1n2,0.9218802452087402 +NN(Cc1ccccc1)Cc1ccccc1,0.6335593461990356 +COc1c2ccc(cc2nc2c1cco2)O,0.7138084173202515 +N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,0.6393329501152039 +Nc1ccc(cc1)/C=C/c1cccc(c1)N,0.6967124938964844 +OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,0.06767584383487701 +OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,0.1836368441581726 +NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,0.08169476687908173 +CN1CCOCC1,0.29501381516456604 +CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,0.15299181640148163 +OC(=O)COc1ccc(cc1Cl)Cl,0.22729651629924774 +C=C[C@H](c1ccc(cc1)OC)OC(=O)C,0.20311906933784485 +OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,0.09190703928470612 +Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.9162986874580383 +c1ccc2c(c1)cccc2,0.5868265628814697 +CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,0.9606035947799683 +NNC(=O)c1ccncc1,0.5210752487182617 +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,0.8769655227661133 +OCc1ccccc1[N+](=O)[O-],0.6929067373275757 +O1COCOC1,0.24724259972572327 +[O-][N+](=O)CCO,0.6550014615058899 +ClCC(=O)NCc1ccccc1,0.6833537817001343 +O=NN(Cc1cccc(c1)Br)C,0.8766969442367554 +OC1C=Cc2c(C1O)nccc2,0.19940483570098877 +ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,0.8985932469367981 +OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,0.5208544731140137 +COC1OC1(C)C,0.5739368200302124 +O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],0.7935176491737366 +CC(=O)OCc1ccccc1,0.26009637117385864 +Nc1ccc(cc1O)c1ccc(c(c1)O)N,0.6883406639099121 +c1ccc2c(c1)ccc1c2c2C=CCc2cc1,0.8235079050064087 +ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,0.38469088077545166 +ONc1ccc(cc1)c1ccccc1,0.6787856817245483 +O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0.13027258217334747 +ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,0.7778699994087219 +c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,0.938191294670105 +OC(=O)c1n[nH]c(n1)S(=O)(=O)N,0.20036062598228455 +CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,0.22973580658435822 +Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,0.9098058938980103 +OC1OC(=O)C=C1CCl,0.6064027547836304 +CCC(=C)C=O,0.2879515290260315 +N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,0.8915403485298157 +OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,0.07505609095096588 +Oc1nc2NC(C(n2c(=O)n1)O)(C)C,0.12732496857643127 +COc1ccc2c(c1)nc(n2C)N,0.6478458046913147 +CN(CCOC(c1ccccc1)c1ccccc1)C,0.26357051730155945 +CCCCCC(=O)O,0.06590156257152557 +Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,0.43742942810058594 +Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,0.8650133013725281 +CCCCCCCC/C=C\CCCCCCCCN,0.2834942936897278 +COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.4664550721645355 +CN/N=N/C,0.7688761949539185 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,0.833657443523407 +Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,0.1139122024178505 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,0.8735939860343933 +Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.8698182106018066 +C[n+]1c2ccccc2nc2c1cccc2,0.7911831736564636 +Cn1ncc(c(c1=O)Cl)N,0.8116089701652527 +CNC(=O)ONC(=O)C,0.5795440673828125 +S1CCSCC1,0.14058558642864227 +CC(OC[C@@H]1OC1)C,0.6675719022750854 +C1NCCS1,0.3187698721885681 +O=C(C1(C)OC1)NCc1ccccc1,0.5723934173583984 +C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.05418776348233223 +ClCCBr,0.6238312721252441 +CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,0.3715958595275879 +c1ccc2c(-c3ccccc3C3C2O3)c1,0.8257136344909668 +CCCCCCCCCCCC(=O)C,0.12405840307474136 +Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,0.7938423752784729 +Cc1cc2-c3ccccc3Cc2cc1C,0.47793102264404297 +Nc1cc(N)c(cc1N=Nc1cccnc1)C,0.74871426820755 +ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,0.9165509939193726 +Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,0.7920850515365601 +Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,0.801817774772644 +OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,0.12424282729625702 +Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,0.21094007790088654 +[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.8935562372207642 +Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,0.8477473258972168 +ClCC[N+](C)(C)C,0.2188400775194168 +O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,0.8806349039077759 +Cc1cccc(c1)C(=O)O,0.1188451275229454 +CCCCCCOC(=O)c1ccccc1,0.17558209598064423 +BrC[C@H](Br)C,0.568556547164917 +Clc1ccc(cc1)S(=O)O,0.17955382168293 +CC(c1ccccc1)C,0.11518976837396622 +COC(=O)C1OC1c1ccccc1,0.5340548753738403 +CCCCOC(=O)C=C,0.2348429411649704 +Nc1ccc(cc1)/N=N/c1ccccc1,0.8345987200737 +O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,0.16049796342849731 +C[C@H]1CC(=O)O1,0.17044022679328918 +O=C/C=C/c1ccccc1,0.40318480134010315 +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0.48121827840805054 +CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,0.8832670450210571 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],0.9440048933029175 +CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,0.08516903966665268 +COc1cc(N=Nc2ccccc2)ccc1N,0.9218341708183289 +[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,0.9442219734191895 +C=CC(=O)OCC(COC(=O)C=C)(C)C,0.31336742639541626 +COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,0.06689781695604324 +CC(=O)C1(CCNCC1)c1ccccc1,0.0984683558344841 +O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],0.9140886068344116 +OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,0.3358325660228729 +OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.6289008259773254 +CCN1CCOCC1,0.18563631176948547 +OOC(c1ccccc1)(C)C,0.34039950370788574 +O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,0.4480181336402893 +OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,0.06164690852165222 +OC(C1CO1)CO,0.6878845691680908 +COC1=C(OC)C(=O)C(=CC1=O)C,0.3246360719203949 +c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,0.9452775716781616 +C/C(=C/C)/C#N,0.5466559529304504 +[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.967473030090332 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.1427004188299179 +Cc1cccc2c1cc1ccc3c(c1n2)cccc3,0.823589026927948 +C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.19690997898578644 +Clc1cc(N)c(c(c1)Cl)O,0.6877219080924988 +O=C(c1ccccc1)OOC(C)(C)C,0.30003249645233154 +O=Nc1ccc(cc1)O,0.5998371839523315 +Nc1cc(Cl)c(c(c1)Cl)N,0.6499435901641846 +Clc1cccc(c1O)Cl,0.18025581538677216 +OCCN1CCNCC1,0.13988646864891052 +CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.7763480544090271 +CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,0.5970476865768433 +O1C[C@@H]1c1ccccc1,0.6452375650405884 +Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,0.9415565729141235 +COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,0.1661989986896515 +NC(=O)c1c(F)c(F)ccc1C(F)(F)F,0.2134048491716385 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0.35511717200279236 +CCN(C#N)N=O,0.8904516100883484 +OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,0.1681775450706482 +[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,0.9634004831314087 +O=c1[nH]cc(cc1O)C(F)(F)F,0.1733517348766327 +ONc1ccccc1,0.4417170584201813 +CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.15948058664798737 +O=NOC(C)(C)C,0.5581667423248291 +CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],0.3753615617752075 +CC1=CC(=O)CC(C1)(C)C,0.0733390599489212 +COc1c2ccc(=O)oc2cc2c1cco2,0.7450269460678101 +O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,0.6310540437698364 +CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,0.09171983599662781 +CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,0.12741829454898834 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,0.5498982071876526 +c1ccc2c(-c3ccccc3C3C2N3)c1,0.839076042175293 +CCCCNc1snc2c1cccc2,0.45873627066612244 +C=CC(=O)OCCN(C)C,0.5147727727890015 +[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,0.8726310729980469 +Oc1ccc2c(c1)c(N)c1c(n2)cccc1,0.8393056988716125 +CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,0.05403415113687515 +[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],0.9762857556343079 +Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,0.3824980854988098 +Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,0.7286190986633301 +[O-][N+](=O)[C@@H](CC)C,0.6151394248008728 +Cc1ccc(c(c1)C)O,0.19237634539604187 +C/C=C/c1cc(OC)ccc1OC,0.5895802974700928 +N[C@H](C(=O)O)CS/C=C/Cl,0.7609440684318542 +CCNS(=O)(=O)c1ccc(cc1)C,0.2968909442424774 +Oc1ccc(c(c1)O)O,0.3521603047847748 +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,0.1863638460636139 +OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.6053459048271179 +[O-][N+](=O)c1cc2ccccc2cc1C,0.9115026593208313 +OCCSN=O,0.8271649479866028 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.21921434998512268 +C=CCOC(=O)c1ccccc1C(=O)OCC=C,0.3165128827095032 +O=C1OC2=CCO[C@H](C2=C1)O,0.26892900466918945 +Cc1ccc(c(c1)O)C(C)C,0.1079387292265892 +O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,0.1963515430688858 +Oc1nc2c(o1)cccc2,0.20103967189788818 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04803752899169922 +ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,0.9052466154098511 +O=NN(c1ccccc1)C,0.7382162809371948 +NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.16327062249183655 +CC1(C)C2CC3C(C1C2)(C)O3,0.1674499809741974 +Cc1ccc(cc1C)S(=O)(=O)O.[Na+],0.11594389379024506 +N[C@@H](C(=O)O)Cc1ccccc1,0.16935066878795624 +Clc1c(O)cccc1Cl,0.15389971435070038 +CCC(COC(=O)CCCCC(=O)O)CCC(O)C,0.045469291508197784 +COP1(=S)OCc2c(O1)cccc2,0.34308871626853943 +O=NN(C(=O)Oc1ccccc1OC(C)C)C,0.6435017585754395 +c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.911904513835907 +BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,0.5081343054771423 +Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,0.5870190262794495 +Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,0.4790998101234436 +CCNc1ccccc1,0.3210371434688568 +Cc1ccc2c(c1)c1cc(C)ccc1cc2,0.7428594827651978 +Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.8953112363815308 +BrCc1c2ccccc2cc2c1cccc2,0.9498597383499146 +CSCCC=O,0.4891974925994873 +CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,0.10949008166790009 +O=C1C=Cc2c(C1=O)cccc2,0.5274301767349243 +CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],0.6019830703735352 +O=C1NS(=O)(=O)c2c1cccc2,0.09577764570713043 +Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,0.4292936325073242 +O=C/C(=C(/C(=O)O)\Cl)/C,0.30139821767807007 +CCCCCCCCCCO,0.13944724202156067 +Cc1cc(C)c2c(n1)cc(c(c2)C)N,0.6848984360694885 +CN(c1nc(nc(n1)N(C)C)N(C)C)C,0.11720291525125504 +COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,0.5747467279434204 +COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,0.3350641429424286 +O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,0.4218021333217621 +CC(=O)/C=C\c1ccc2c(c1)OCO2,0.5371939539909363 +CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,0.2227642834186554 +[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,0.9509673118591309 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.4030637741088867 +OC(=O)C(c1ccc(cc1)Oc1nccs1)C,0.1062580794095993 +[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],0.971358597278595 +CCC(OS(=O)(=O)C)C,0.21972918510437012 +O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,0.7978560924530029 +C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,0.799096405506134 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.1013302430510521 +Nc1ccc(c(c1)N)C,0.4423367381095886 +CC(Cc1ccc(cc1)C(=O)C)C,0.17773716151714325 +CC(C#N)C=C,0.23632463812828064 +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,0.33273792266845703 +O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,0.5001466870307922 +CCN(c1cccc(c1)O)CC,0.2078930139541626 +Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,0.9424325227737427 +C=CC(=O)NCCC[N+](C)(C)C,0.1523565948009491 +C=CC(=C)CCC=C(C)C,0.11873911321163177 +CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.898385226726532 +C[n+]1c2ccccc2cc2c1cccc2N.Cl,0.9182548522949219 +Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,0.7455319166183472 +CCNC(=O)CCC(C(=O)O)N,0.31823283433914185 +Cn1c(N)nc2c1cc1ccccc1n2,0.8551732301712036 +OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,0.4956156313419342 +NCCCN,0.3895619213581085 +CCCCCCCCC=O,0.299382746219635 +[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],0.9521170854568481 +Oc1ccccc1Cl,0.18691691756248474 +CC(=O)Nc1cccc(c1)O,0.17850109934806824 +Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,0.14331242442131042 +OCCS,0.22490134835243225 +CC1(CO1)C1CO1,0.5468546152114868 +Nc1ccc(cc1)N=Nc1ccccc1,0.8345987200737 +Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,0.25704917311668396 +Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,0.23113438487052917 +COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,0.7072435617446899 +Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],0.9476549029350281 +OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,0.09567423909902573 +OC(=O)CCc1ccccc1,0.08704804629087448 +CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,0.627686619758606 +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.6567416787147522 +CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,0.1818971037864685 +O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,0.2493228018283844 +CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,0.7110072374343872 +CNC[C@@H](c1cccc(c1)O)O.Cl,0.2920910716056824 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,0.958526611328125 +N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,0.8442856073379517 +O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,0.15636290609836578 +C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,0.044356826692819595 +CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,0.9330533742904663 +O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,0.17034494876861572 +CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,0.782769501209259 +OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],0.32945579290390015 +CCNC(=N)N([N+](=O)[O-])N=O,0.75804603099823 +OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,0.5403745770454407 +SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.1415136456489563 +[O-][N+](=O)c1ccc(c(c1)O)N,0.905880331993103 +Cc1cccc2c1cccn2,0.46804943680763245 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.7296972870826721 +CCCCCCC=O,0.32471463084220886 +CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,0.6859304308891296 +CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,0.6588149070739746 +CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.49051445722579956 +NN(c1ccc(cc1)C)c1ccc(cc1)C,0.7805952429771423 +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9618512392044067 +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,0.8941278457641602 +Fc1cnc2c(c1)cc(c1c2cccc1)F,0.6833863258361816 +Clc1cc(Cl)c(c(c1)Cl)O,0.25007903575897217 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,0.9667152166366577 +OCCn1c(C)ncc1[N+](=O)[O-],0.5465154647827148 +OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,0.09567423909902573 +CC(=O)OCN(N=O)CCCl,0.9560357928276062 +C/C(=C\C)/CCl,0.6376599073410034 +BrCCCCBr,0.37330344319343567 +CC(C=O)CC,0.3542848229408264 +CC(=O)n1cncc1,0.2991865575313568 +Oc1ccnc(n1)O,0.14973214268684387 +CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.5466829538345337 +CNCCN(c1ccccn1)Cc1ccc(cc1)OC,0.5384503602981567 +Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,0.8490839004516602 +CN(CCCNc1c2ccccc2nc2c1cccc2)C,0.7735121846199036 +Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,0.7589041590690613 +ClCC(Cl)Cl,0.4805346131324768 +Nc1cnn(c(=O)c1Cl)c1ccccc1,0.7720194458961487 +O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,0.27281588315963745 +O(Cc1cccc2c1cccc2)C[C@H]1CO1,0.918243408203125 +O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9504345059394836 +Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,0.931989848613739 +OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,0.37717700004577637 +Clc1nnc(c(c1)O)c1ccccc1,0.14792512357234955 +ClCc1cccc2-c3c4c(-c12)cccc4ccc3,0.9427846670150757 +CCCN(c1snc2c1cccc2)C(=O)CCCl,0.5755917429924011 +c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,0.942570686340332 +CCc1cccc2c1nccc2,0.46818432211875916 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,0.576846718788147 +CN(c1ccc(cc1)/N=N/c1ccccc1)C,0.8017279505729675 +O=NN(C(=O)c1ccccc1)C,0.6855694651603699 +O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,0.8154508471488953 +C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,0.19732920825481415 +COC(=O)c1ccccc1,0.24135124683380127 +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9836346507072449 +O=NN(c1cccnc1)C,0.6387673616409302 +CC(COS(=O)(=O)c1ccc(cc1)C)C,0.23622198402881622 +[O-][N+](=O)OCCN([N+](=O)[O-])C,0.9430052638053894 +[N-]=[N+]=NC[C@H](C(=O)O)N,0.6845592856407166 +CC(=O)Nc1cccc2c1cccn2,0.34375056624412537 +c1ccc(cc1)c1ccccc1OCC1CO1,0.7319170236587524 +ClCCCN(COC(=O)C)N=O,0.9397508502006531 +ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,0.8288968801498413 +NCCS(=O)(=O)O,0.20351143181324005 +CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,0.2389393150806427 +C1CCC(CC1)NC1CCCCC1,0.2475120723247528 +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,0.21738621592521667 +O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,0.36305415630340576 +CNc1ccc(cc1)N=Nc1ccccc1,0.7761603593826294 +ClCC[N+](C)(C)C.[Cl-],0.2188400775194168 +CC(CCOS(=O)(=O)C)C,0.2828403115272522 +CC(c1ccc(c(c1)O)C)C,0.16777928173542023 +Cc1ccccc1C,0.1139122024178505 +Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,0.5693457722663879 +CCCC[C@H](CNC[C@@H](CCCC)CC)CC,0.18806596100330353 +CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.6172226071357727 +OC(=O)CCCC[C@H]1SSCC1,0.11485333740711212 +CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,0.054138876497745514 +O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,0.31854069232940674 +O=c1[nH]cc(cc1N)c1ccncc1,0.5055867433547974 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.19136938452720642 +Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9576889276504517 +CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,0.5361586213111877 +ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,0.9586607217788696 +[O-][N+](=O)c1ccc2c(c1)cccc2C,0.9235372543334961 +NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,0.5067121386528015 +ClCc1cccc(c1)CCl,0.6555870771408081 +O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,0.8649891018867493 +OC(=O)/C=C/c1ccccc1,0.18217353522777557 +[O-][N+](=O)c1ccccc1,0.6739807724952698 +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,0.5845041275024414 +O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],0.9654194712638855 +CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0.06590896844863892 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.8495141863822937 +Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,0.43174704909324646 +[O-][N+](=O)c1ccc2c(c1)NCC2,0.9366415143013 +COP(=O)(OC)C,0.234198659658432 +CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,0.14428158104419708 +Cc1ccc(c(c1)O)N,0.5383859872817993 +CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,0.5429061055183411 +Nc1c(C)cccc1O,0.5539804697036743 +O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,0.6170121431350708 +OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0.10939488559961319 +ONc1ncnc2c1ncn2C,0.4308772087097168 +OCc1cc2c([nH]1)c1ncccc1cc2,0.786166787147522 +COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,0.7726808786392212 +CCC/C=C(/C=O)\CC,0.32853949069976807 +COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,0.12469260394573212 +C=CC(=O)NCNC(=O)C=C,0.2552822530269623 +COCOC,0.25252121686935425 +CCCCCCCCCCCCC=C,0.06375429779291153 +ClCc1ccc2c3c1-c1ccccc1-c3ccc2,0.957160472869873 +CC(CNc1snc2c1cccc2)C,0.5942746996879578 +Cc1cccc2c1ccc1c2cccc1,0.8347050547599792 +CC(=O)c1ccc(c(c1Cl)Cl)Cl,0.3327624797821045 +Oc1cc(Cl)c(cc1Cl)O,0.18124109506607056 +COc1cccc(c1)N,0.4515755772590637 +Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,0.6141650676727295 +CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,0.7825173735618591 +CC(=O)Nc1ccc(cc1)Oc1ccccc1,0.3429689109325409 +SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,0.12411019951105118 +O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,0.6256759762763977 +ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,0.5402692556381226 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,0.6539267301559448 +[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,0.4886649250984192 +CCOc1cc(C=O)ccc1O,0.384581983089447 +Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,0.8214200735092163 +OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],0.3430863916873932 +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,0.3489150106906891 +CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.8848128318786621 +OC(=O)c1ccccc1N,0.14316818118095398 +[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],0.9366028904914856 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.08506834506988525 +CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7610106468200684 +CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,0.05595102906227112 +[O-][N+](=O)c1cc(C)c2c(c1)cccc2,0.9374960064888 +ONc1cnc2c(c1)nc1n2cccc1,0.8086145520210266 +C=CC(=O)OCCCCCC(C)C,0.17090019583702087 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.21603985130786896 +CC[C@H]([N+](=O)[O-])CO,0.4281351566314697 +OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,0.09498018026351929 +OCC(C(C(C(C=O)O)O)O)O,0.3656468987464905 +ONc1nc2c(n1C)ccc1c2cccn1,0.8403531312942505 +Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,0.08918457478284836 +CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.8023311495780945 +Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.8906380534172058 +CC(=C)C(=O)OC(C)(C)C,0.13980653882026672 +COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],0.29533785581588745 +[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,0.9595629572868347 +OC1=CC(=O)C1=O,0.6498547792434692 +OC(=O)C(Br)(Br)Br,0.5499482154846191 +CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.46111464500427246 +c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,0.9558626413345337 +Cc1cc(cc(c1)C)[N+](=O)[O-],0.579051673412323 +COc1ccccc1O,0.31297874450683594 +Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,0.3825990557670593 +CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,0.29532694816589355 +O=C(Nc1ccc(cc1)O)CC(=O)C,0.21379294991493225 +Clc1nncc2c1nccc2,0.5410001873970032 +[O-][N+](=O)c1cccc(c1N)C,0.8804076910018921 +COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,0.18377891182899475 +COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],0.7970837354660034 +ClCC(=C)Cl,0.5472510457038879 +Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],0.8909614682197571 +NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6050644516944885 +CCCCCNCCCCC,0.21197183430194855 +FCC(F)(F)F,0.32843881845474243 +BrCC(CBr)Cl,0.6905309557914734 +NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.9281870722770691 +Cc1cccc2c1cc1ccc3c(c1c2)cccc3,0.8709689378738403 +ClCCN([P@](=O)(O)N)CCCl,0.5840619802474976 +CCC(=O)NCc1ccccc1,0.17624369263648987 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,0.730654776096344 +CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,0.8086757659912109 +Cc1c(N)cccc1N=Nc1cccc(c1C)N,0.8226941227912903 +Cc1ccc2c(c1)c(N)sn2,0.774218738079071 +Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],0.9378529787063599 +O=c1[nH]c(=O)n(cc1F)C1CCCO1,0.24158839881420135 +O=NN(C(=O)N)CCC(=O)O,0.6404434442520142 +O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.6802971363067627 +O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,0.8574482798576355 +ClCCOP(OCCCl)OCCCl,0.532730758190155 +CCCSC(=O)Cl,0.2797733247280121 +O=NN(Cc1cccc(c1)C#N)C,0.8512724041938782 +O=C1C=CC(=O)C(=C1)C,0.5392510294914246 +CNC(=O)N(c1nc2c(s1)cccc2)C,0.6427618861198425 +Nc1ccccc1SCCSc1ccccc1N,0.4846404492855072 +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,0.7115567922592163 +ClCc1ccc(cc1)C(F)(F)F,0.28682100772857666 +OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,0.883876621723175 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.06278951466083527 +Brc1c(Br)c(Br)c(c(c1Br)Br)Br,0.045541323721408844 +OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.680442214012146 +CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,0.029322883114218712 +OCc1ccc(cc1)F,0.2696036994457245 +Cc1ccc(cc1)CC1OC1,0.576553225517273 +Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9626845121383667 +[O-][N+](=O)c1nc[nH]c1c1ccccc1,0.5607072114944458 +Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,0.8540514707565308 +CCCCCCCCCCOC(=O)C(=C)C,0.09473738819360733 +ICC[C@@H]1OC[C@H](O1)CO,0.4988130033016205 +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.4403549134731293 +CC(COC(=O)CCCCC(=O)OCC(C)C)C,0.22354109585285187 +Cc1cnc2c(c1)cccc2,0.4496585726737976 +CCCCCCCCCCCCCCCC(=O)O,0.04321127384901047 +Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,0.8382099270820618 +Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,0.860146164894104 +Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,0.6790177226066589 +COC(=O)c1ccccc1S(=O)(=O)N,0.46376386284828186 +O=NN(c1ccccc1)COC(=O)C,0.8032472729682922 +CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,0.7489581108093262 +NC1CC(C)(C)N(C(C1)(C)C)O,0.14523066580295563 +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,0.9080277681350708 +Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.7018311619758606 +O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,0.11016829311847687 +CC(OC(=O)CC(=O)OC(C)C)C,0.2399786412715912 +COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,0.08391054719686508 +BrCCCCCBr,0.43367332220077515 +OC[C@@H]1CO[C@H](O1)[C@@H](I)C,0.39856261014938354 +[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,0.9297211766242981 +CN(C#N)C,0.8299950361251831 +c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,0.9254350662231445 +CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,0.7984973192214966 +Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,0.6334865689277649 +CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0.3681553900241852 +BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.9508941769599915 +CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,0.6614476442337036 +CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,0.21862435340881348 +Cc1cccc2c1c1cc3ccccc3cc1cc2,0.8706012964248657 +OC(=O)CCP(=O)(O)C,0.12158067524433136 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,0.7407193779945374 +CC1=Nc2c(C1(C)C)cccc2,0.22788628935813904 +CNc1c(C)cc2c(c1N)cccn2,0.840693473815918 +Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,0.7988864779472351 +O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,0.7827163338661194 +BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,0.4464591145515442 +O=C1c2ccccc2-c2c1c1ccccc1cc2,0.813212513923645 +COc1ccc(cc1)/C(=C\C(=O)O)/Br,0.20750732719898224 +OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,0.9458147883415222 +O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,0.7081942558288574 +Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,0.9384092092514038 +[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,0.9523276090621948 +[O-][N+](=O)c1n(C)cnc1c1ccccc1,0.6010197401046753 +CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.11028605699539185 +Cc1ccc2c(c1)nccc2,0.39069801568984985 +C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,0.6877711415290833 +COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.9281162023544312 +O=Cc1cccc(c1)[N+](=O)[O-],0.83152836561203 +CCN(C(=S)SCC(=C)Cl)CC,0.18948383629322052 +CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,0.3922145962715149 +COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,0.5919011831283569 +CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.3498743176460266 +CN(C(=O)Cl)C,0.6770403981208801 +c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0.10792241245508194 +Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,0.07200772315263748 +[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,0.7701757550239563 +O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],0.8956723213195801 +ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,0.4638332426548004 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9354655146598816 +Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,0.47107547521591187 +CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,0.09627028554677963 +CC(=O)/C=C\c1ccccc1,0.3344172537326813 +C/C(=N/O)/C(=O)C,0.5229741930961609 +CCNc1nc(NC(C)C)nc(n1)Cl,0.09049546718597412 +CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,0.36621809005737305 +OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,0.7873876094818115 +O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,0.8380905389785767 +CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,0.21666140854358673 +CCCCOCCOCCOCCCC,0.20555582642555237 +COC(=O)C(Cc1ccc(cc1)Cl)N,0.3525311052799225 +CCC/C=C/C=O,0.4189310073852539 +CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,0.7070116996765137 +CCCCCCCCCCCCCCCCCC(=O)O.[Li+],0.04221899062395096 +CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.8244911432266235 +CCNS(=O)(=O)c1ccccc1C,0.24450688064098358 +[O-][N+](=O)c1cccc(c1C)C,0.6182637810707092 +ONC(=O)c1ccccc1O,0.2963857054710388 +CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,0.7756447792053223 +Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9078041911125183 +[O-][N+](=O)c1scc(c1)C(=O)N,0.8520716428756714 +CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,0.14641772210597992 +CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,0.20325644314289093 +CN(CCOC(=O)C(=C)C)C,0.4399896562099457 +O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,0.7788534760475159 +[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,0.8842010498046875 +OC1C=Cc2c(C1O)ccc1c2cccn1,0.7033365964889526 +Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,0.9694579243659973 +Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,0.578563392162323 +O=c1[nH]ncc2c1cccc2,0.5006498098373413 +CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,0.863032341003418 +Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.8593997955322266 +O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,0.4201568067073822 +O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,0.7680339813232422 +CC(=O)N(c1ccc(cc1)c1ccccc1)O,0.5921066999435425 +Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.6525825262069702 +C=C1CCC2CC1C2(C)C,0.01580600067973137 +CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,0.20800337195396423 +COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,0.779183030128479 +O[C@@H]1OC(=O)C=C1CCl,0.6384468078613281 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.21257075667381287 +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,0.06201140210032463 +CC(CN1CC(OC1=O)C)O,0.4305395185947418 +OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,0.12258778512477875 +CCCCC(=C)C=O,0.17480677366256714 +C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],0.5575335025787354 +O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,0.2890843451023102 +O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,0.7769538164138794 +CC(=O)Oc1cccc2c1nccc2,0.4858478903770447 +ClCc1c2ccccc2c(c2c1cccc2)Cl,0.9444673657417297 +CCC[C@H]([C@H](CO)CC)O,0.04353674501180649 +[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,0.7514320611953735 +[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,0.9344406127929688 +OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,0.3494470715522766 +CN(/N=N/c1[nH]cnc1C(=O)N)C,0.43812474608421326 +O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],0.9315392374992371 +CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,0.7261251211166382 +CCC(=O)C=C,0.21570733189582825 +Cc1ccc(cc1)c1nc2c(o1)cccc2,0.5468555688858032 +CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,0.35989946126937866 +CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,0.5295500755310059 +CCCCCCCCCCCCCC=C,0.045894671231508255 +COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,0.267455130815506 +Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,0.6979854106903076 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,0.0846017450094223 +N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,0.7934531569480896 +[O-][N+](=O)c1ccc(c(c1)N)N,0.922022819519043 +[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,0.9692890048027039 +O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,0.3079823851585388 +O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.701461136341095 +OCc1ccc(cc1)NNC(=O)C,0.23117533326148987 +ClCC(=O)N(c1snc2c1cccc2)C,0.7946992516517639 +O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,0.1765775978565216 +O(CC1OC1)CCOCC1OC1,0.7965294122695923 +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,0.7564272880554199 +[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],0.9455835223197937 +COc1nsc2c1ccc(c2)OCC1CO1,0.8174014091491699 +CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,0.13307324051856995 +OC(=O)CNCP(=O)(O)O,0.21870532631874084 +OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,0.2795690894126892 +CNC(=O)N(c1ccccc1)c1ccccc1,0.24061033129692078 +NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.07541757822036743 +[N-]=[N+]=NCCc1ccccc1,0.7508828639984131 +CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,0.10219480097293854 +Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],0.5718883275985718 +O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,0.12893305718898773 +ClCCC(=O)N(c1snc2c1cccc2)CC,0.6983643770217896 +N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,0.6854575872421265 +OC(=O)c1ccc(cc1)Cl,0.18059468269348145 +C[C@@H]1CC[C@H](C(=O)C1)C(C)C,0.06925084441900253 +CN(C1Cc2cccc3c2c(C1)ccc3)C,0.5717391967773438 +COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,0.210744708776474 +ONc1ccc(c(c1)[N+](=O)[O-])C,0.8318914175033569 +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.6231546401977539 +ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,0.9090886116027832 +CN1CCC(=CC1)c1ccccc1,0.20642980933189392 +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,0.39523792266845703 +COc1c(Cl)cc(c(c1C(=O)O)Cl)O,0.09453778713941574 +OCc1occ(c(=O)c1)O,0.46815213561058044 +Cc1cccc2c1-c1ccccc1[C@@H]2C,0.3659975528717041 +CCCCCOC(=O)C(=C)C,0.18971383571624756 +OC(CN=N#N)CN=N#N,0.8035082817077637 +O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,0.2933380603790283 +Fc1ccc2c(c1)sc(n2)O,0.28365105390548706 +Cc1ccco1,0.36085566878318787 +OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],0.7469050288200378 +C[C@H](CCl)O,0.692524790763855 +CCCC[C@H](COC(=O)CCCCC(=O)O)CC,0.05030582472681999 +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.5598493814468384 +OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,0.1523084044456482 +CCC=O,0.39842358231544495 +O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,0.14305415749549866 +CC(OC(=O)C)C,0.1450640708208084 +O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,0.6295673847198486 +Cc1ccnc2c1cccc2,0.45470625162124634 +Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,0.6407105922698975 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.22389526665210724 +Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,0.6874570846557617 +CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,0.3449656665325165 +OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.2402515709400177 +Oc1nncc2c1cccc2,0.3871217370033264 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.35288745164871216 +C=CCCC1CO1,0.7486268877983093 +OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,0.45969051122665405 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.20334377884864807 +[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,0.7799524664878845 +O=C1COC(=C1O)C,0.46674686670303345 +NC(=N)N,0.4323967397212982 +C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.7909955382347107 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.12720313668251038 +N#N=Nc1nc2c(n1C)c1cccnc1cc2,0.9332281351089478 +COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,0.8145920038223267 +CCCCOO,0.37995782494544983 +CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,0.8859079480171204 +Oc1cc2c(c3c1cccc3)ccc1c2cccc1,0.7816497087478638 +COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,0.33765652775764465 +COc1cccc2c1nc(s2)N,0.7899330854415894 +Nc1ccc(cc1)N=Nc1cccc(c1N)N,0.9007166028022766 +CCCCCCCCCCCC(=O)O,0.05506647378206253 +CC1=CC2CCCCC2c2c1cccc2,0.38730746507644653 +OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,0.631842851638794 +Oc1ncc(cc1N)c1ccncc1,0.4967321455478668 +COc1ccn(c(=O)n1)CC(CN=N#N)O,0.7691698670387268 +CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,0.7686759233474731 +CCCCC(CCCC)(CCC)S,0.040050894021987915 +CN(c1ccccc1)C,0.4644138813018799 +CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,0.1980084478855133 +Nc1ncnc2c1ncn2Cc1ccccc1,0.6711544990539551 +NC(=O)c1cccnc1,0.21036557853221893 +N#Cc1ccc2c(c1)nc(n2C)N,0.7036873698234558 +OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.0379648394882679 +c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,0.8243141174316406 +CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,0.9413957595825195 +CCOc1ccc(cc1N)NC(=O)C,0.4883517324924469 +Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,0.5399875640869141 +O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,0.5803727507591248 +CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,0.5959068536758423 +Clc1ccc(c(c1)Cl)O,0.25858157873153687 +CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,0.3942689299583435 +C/C=C\C=C,0.22600789368152618 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.1327551305294037 +CCN(c1ccccc1)Cc1ccccc1,0.4435059130191803 +Nc1ccc(cc1)N.Cl.Cl,0.5609761476516724 +O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],0.8563231229782104 +C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,0.8757144808769226 +OC(CO)CN=N#N,0.7942432165145874 +CNC(=O)ON(C(=O)NC)C(=O)NC,0.6577881574630737 +COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,0.4032631814479828 +CCOc1ccccc1[N+](=O)[O-],0.5506444573402405 +OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,0.24294929206371307 +[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,0.2788791060447693 +CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,0.06578810513019562 +BrC[C@H]1CO1,0.9610190391540527 +CCCON(C(=O)c1ccccc1)OC(=O)C,0.3779747486114502 +COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,0.5239205360412598 +Nc1ccc(c(c1)N)[N+](=O)[O-],0.8386152982711792 +Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,0.1818632036447525 +Clc1cccc2c1cc1ccccc1c2,0.8506588935852051 +COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],0.6434334516525269 +CN1CCN=N1,0.7737686038017273 +Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,0.22643332183361053 +O=NN(C(=O)N)CCCC(=O)O,0.6553557515144348 +Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,0.7103154063224792 +CCOS(=O)(=O)c1ccc(cc1)C,0.2772461771965027 +OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.03541943058371544 +Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.5681858062744141 +O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,0.846455454826355 +O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],0.6937718987464905 +CCCC(=O)OCCC(C)C,0.2169053554534912 +O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,0.575117290019989 +c1ccc(cc1)Cn1cncc1,0.4940871298313141 +CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,0.2096337080001831 +ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,0.4575711786746979 +COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,0.8476454019546509 +Nc1ccccn1,0.34001269936561584 +OCCc1ccc(cc1)N(C)C,0.1663261204957962 +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],0.9551753997802734 +CCCCCCC1OC1,0.6861570477485657 +COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,0.2706913650035858 +c1ccc(cc1)[Se][Se]c1ccccc1,0.2399294674396515 +COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,0.5881493091583252 +CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,0.3661595582962036 +CC(=C)[C@@H]1CC=C(C(=O)C1)C,0.08434320241212845 +COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,0.3387681841850281 +OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,0.22890380024909973 +CCCCC,0.058361150324344635 +CCSCSP(=S)(OCC)OCC,0.3468669056892395 +CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.09894561767578125 +Oc1cccc2c1OC(C2O)(C)C,0.23240704834461212 +Cc1ccc2c(c1)cccc2,0.5458592176437378 +CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.11032940447330475 +O=NN1CCC[C@@H]1c1cccnc1,0.3536435663700104 +CCCCCN(CCCC)N=O,0.7100766897201538 +N/N=c/1\sc2c(n1C)cccc2.Cl,0.6849061846733093 +CC/N=[N+](/CC)\[O-],0.6994897127151489 +CCCCN(CCC(=O)O)N=O,0.41374579071998596 +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9718542098999023 +COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.5598493814468384 +Cc1cscc1,0.38821208477020264 +OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,0.6063352227210999 +Clc1cnc2c(c1C)cccc2,0.5053082704544067 +OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.7961663603782654 +CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,0.2323886901140213 +CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,0.43263474106788635 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.08993954956531525 +O=Cc1ccc(o1)[N+](=O)[O-],0.7977844476699829 +[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],0.8310101628303528 +O=C1NC(=O)C(=C1Cl)Cl,0.3665953278541565 +O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,0.8723127245903015 +Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,0.8553987741470337 +Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.8189422488212585 +OCCN(N=O)CC,0.8231441378593445 +CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],0.81023108959198 +Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9229252934455872 +O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,0.6060776710510254 +C/C(=N/O)/CC,0.4478628635406494 +ClCC[N+](CCCl)(C)[O-],0.46913233399391174 +O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,0.10001065582036972 +OC(=O)CCCc1c[nH]c2c1cccc2,0.1342463195323944 +C/C=C/c1ccc(c(c1)OC)O,0.480337530374527 +Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],0.9465925097465515 +O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],0.9387346506118774 +OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.4352075457572937 +NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,0.5653126835823059 +COc1nsc2c1cccc2OCC1CO1,0.7909945249557495 +CCOC(=O)C(Br)C,0.677034318447113 +[O-][n+]1ncc2c(c1)ccnc2,0.6773120164871216 +CC(=C)C(=O)OCC(C)(C)C,0.12504486739635468 +OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,0.12934350967407227 +CCCCC1CO1,0.7009245157241821 +Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.31074628233909607 +COc1ccccc1N=Nc1c(O)ccc2c1cccc2,0.8023117780685425 +OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.6278400421142578 +Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,0.3047240972518921 +CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,0.24717190861701965 +Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.5573757886886597 +CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,0.286261647939682 +O=C(c1cnccc1C(F)(F)F)NCC(=O)O,0.10989938676357269 +Nc1ccc2c(c1)nc(c(n2)C)C,0.7606468200683594 +Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,0.8494217991828918 +OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,0.18958911299705505 +[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.9827243685722351 +CCCSP(=O)(SCCC)OCC,0.25302019715309143 +O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,0.4054068624973297 +Nc1ccc2c(n1)[nH]c1c2cccc1,0.8165653944015503 +O=C1CCc2c1c1ccc3c(c1cc2)cccc3,0.6769163012504578 +CCCCCN(CCCCO)N=O,0.7015079855918884 +O=NN(CCN(C)C)C,0.8329211473464966 +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,0.4392075538635254 +N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.8863123059272766 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.1474986970424652 +Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,0.25672900676727295 +ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,0.3853631615638733 +Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.6331452131271362 +COP(=O)(N1CCOCC1)OC,0.4236818253993988 +NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,0.6710591316223145 +OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,0.39996200799942017 +SC[C@@H](C(=O)O)NC(=O)C,0.17339155077934265 +Nc1ccc(c(c1)Cl)Cl,0.6794203519821167 +O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],0.35010069608688354 +CCCCCCc1ccc(cc1O)O,0.05084465816617012 +CCOc1snc(n1)C(Cl)(Cl)Cl,0.09076932817697525 +O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,0.397033154964447 +CCCCCCCCCCCCOS(=O)(=O)O.[Na+],0.07919996976852417 +CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,0.8963777422904968 +c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,0.855038046836853 +Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.9182519912719727 +O=CC(=O)c1ccccc1,0.3412194848060608 +OCCNc1ccc(cc1[N+](=O)[O-])N,0.8999152183532715 +COc1nsc2c1cc(OC[C@H]1CO1)cc2,0.8131427764892578 +CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,0.7984973192214966 +Cc1cccc2c1c1ccc3c(c1cc2)cccc3,0.7856465578079224 +CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.8630082011222839 +OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,0.20592811703681946 +ClC(=O)CCc1ccccc1,0.23090441524982452 +OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,0.25966379046440125 +Cc1c(N)c(C)c(c(c1C)N)C,0.4978266656398773 +CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,0.7344567775726318 +Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,0.9694579243659973 +OC(=O)c1cccc(c1)[N+](=O)[O-],0.6447242498397827 +CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,0.6978298425674438 +c1ccc(cc1)/C=C/c1ccccc1,0.3264908194541931 +CCC(C)C,0.0781104788184166 +OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,0.09365065395832062 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,0.9762340784072876 +S=C=Nc1cccc2c1cccc2,0.6606963872909546 +CCOC(=O)C(=C)C,0.26785075664520264 +O=CC(C)C,0.5021234750747681 +CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,0.9180275797843933 +ClC(c1ccccc1)(Cl)Cl,0.19400547444820404 +Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,0.8592439889907837 +c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,0.871544361114502 +CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,0.052738744765520096 +CCN(c1ccccc1)CC,0.23802927136421204 +O/N=C(/c1ccccc1)\N,0.5790252685546875 +Nc1cccc2c1cccn2,0.6441910862922668 +c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,0.9694615602493286 +N#Cc1cccc2c1cccc2[N+](=O)[O-],0.8656604886054993 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.9764060974121094 +CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0.2774960994720459 +Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.22927239537239075 +Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,0.8601959943771362 +NC(=O)c1c(Cl)cccc1Cl,0.3129369616508484 +O=C(Nc1ccc(cc1)C)CC(=O)C,0.16146934032440186 +COc1ccccc1[N+](=O)[O-],0.5830446481704712 +OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,0.8702553510665894 +c1ccc(nc1)c1cccc(n1)c1ccccn1,0.2820543646812439 +Nc1cc([N+](=O)[O-])c(cc1Cl)N,0.8315631747245789 +CC(=C)C(=O)O,0.12383375316858292 +CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.6185357570648193 +CC(Cl)Cl,0.37090253829956055 +ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,0.9551782608032227 +Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.929530143737793 +COP(=O)(O)O,0.18125216662883759 +NC(=O)NO,0.7406944036483765 +O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,0.9459912180900574 +CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],0.61236572265625 +C=CCc1cc(OC)c2c(c1)OCO2,0.23932389914989471 +C/C=C/C=C/C=O,0.575371265411377 +O=C=Nc1cccc2c1cccc2N=C=O,0.7296781539916992 +O=C1C=CC(=O)O1,0.49853652715682983 +O=NN(CC(=O)C)COC(=O)C,0.8646267056465149 +Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],0.9587678909301758 +CC(NCC(c1ccc(c(c1)O)O)O)C,0.38953226804733276 +[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,0.8059847950935364 +CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,0.5559340119361877 +c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,0.9643456339836121 +[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],0.9513953924179077 +C=CC=O,0.47761115431785583 +O=C(Nc1ccc(cc1)Cl)CCC(=O)O,0.18598201870918274 +Clc1cc(Cl)c2c(c1O)nccc2,0.5427212715148926 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,0.7057056427001953 +CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,0.027923479676246643 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.2479569911956787 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.06305336207151413 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.13782837986946106 +Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,0.6142135262489319 +O=C(Cc1ccccc1)OCc1ccccc1,0.24716193974018097 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],0.12400968372821808 +ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,0.7079800367355347 +CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],0.09667962789535522 +O=C1C=CC(=O)C(=C1)C(C)(C)C,0.15849992632865906 +CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,0.5117959976196289 +N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,0.2803519368171692 +ClC[C@H](O[C@@H](CCl)C)C,0.35899272561073303 +[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],0.9699180722236633 +O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,0.10348129272460938 +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,0.09597413241863251 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,0.4791394770145416 +OCC(C1OC(=O)C(=C1O)O)O,0.3456692695617676 +C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0.12823492288589478 +Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,0.9595810174942017 +CCCCN(C[C@@H](CCO)O)N=O,0.5278498530387878 +O=N#Cc1cc(C)cc(c1)C#N=O,0.3161064684391022 +CCN(c1ccccc1)N,0.7066646218299866 +O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,0.6988774538040161 +[O-][N+](=O)c1cccc2c1snc2Cl,0.8118392825126648 +CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,0.521418035030365 +O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,0.3364066481590271 +c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,0.8966061472892761 +O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,0.13560496270656586 +CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,0.6855711936950684 +ClC(C(Cl)Cl)Cl,0.43487825989723206 +Cc1cccc(c1N)C,0.5341274738311768 +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],0.9703512191772461 +COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,0.19875860214233398 +Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,0.5488556027412415 +Cc1ncc(nc1)C,0.1531849056482315 +Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,0.0603804886341095 +OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,0.909243106842041 +COCCc1ccc(cc1)OCC(CNC(C)C)O,0.09668798744678497 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.562218964099884 +c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,0.945903480052948 +CC(=O)OCc1ccccc1[N+](=O)[O-],0.8325269818305969 +[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,0.04680541157722473 +Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,0.1688496321439743 +Cc1cccc(c1N)C,0.5341274738311768 +Cc1cnc2c(n1)ccc1c2nc(n1C)N,0.9048994183540344 +CCOO,0.5517460703849792 +O=CN(c1ccc(cc1)[N+](=O)[O-])O,0.877209484577179 +CCOC(=O)c1ccccc1N,0.4525884985923767 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,0.977098286151886 +[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9644088745117188 +O=Cc1ccccc1O,0.1998106688261032 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.06021203473210335 +COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,0.5037733316421509 +[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,0.9626781344413757 +c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,0.8371914029121399 +CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,0.07307959347963333 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.15195076167583466 +CN(C(=O)OCC)N=O,0.8848519325256348 +OC(=O)[C@@H](CCl)Cl,0.6260776519775391 +C=COc1ccc(cc1)[N+](=O)[O-],0.6948907971382141 +CNC(=O)O/N=C/C(SC)(C)C,0.5223871469497681 +C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,0.21862435340881348 +O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.34131497144699097 +CC(COS(=O)(=O)C)C,0.3793291449546814 +C[C@@]1(CO1)C=C,0.7517936825752258 +Nc1cc2ccccc2cc1N,0.897805392742157 +Brc1cccc(c1)c1ccccc1,0.39706069231033325 +CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,0.2203361690044403 +OC(=O)CC(C(=O)O)N,0.2327696830034256 +OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],0.6712633371353149 +CC(COC(=O)C=C)O,0.2948433756828308 +O=C1c2ccccc2Cc2c1cccc2,0.5733684301376343 +O1CCOCCOCCOCCOCCOCCOCC1,0.28010010719299316 +CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,0.02526821196079254 +O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,0.4002018868923187 +CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],0.3742228150367737 +CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,0.02613358199596405 +NCC(C)C,0.31991666555404663 +CCCCCCCCCCCCc1ccccc1,0.04885696992278099 +OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,0.4642722010612488 +Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,0.4274578094482422 +Clc1c2ccc3c(c2cc2c1cccc2)cccc3,0.8388441205024719 +NN(C(=O)C)C(=O)C,0.6469846367835999 +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,0.909243106842041 +OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],0.7844775915145874 +COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,0.24607443809509277 +CC(=C)c1ccccc1,0.08605879545211792 +OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,0.16827434301376343 +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],0.7446965575218201 +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],0.9871292114257812 +COc1cccc(c1)/C=C/c1ccc(cc1)N,0.7485853433609009 +CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.8273168802261353 +CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,0.27955400943756104 +O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,0.724260151386261 +CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,0.437136173248291 +ClCC=CCCl,0.7633653879165649 +Nc1c(C)cccc1N,0.6896630525588989 +O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,0.28841060400009155 +CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,0.325120210647583 +COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.77360999584198 +S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.7214980125427246 +[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,0.34468933939933777 +Nc1[nH]cc2-c(n1)ncn2,0.3346567153930664 +C=C[Si](Cl)(Cl)C,0.1280396282672882 +CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,0.2193426638841629 +Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.7510703802108765 +C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,0.05679996684193611 +[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,0.9571183919906616 +[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],0.7387586832046509 +CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,0.7448566555976868 +NC(=O)C=C,0.5113584399223328 +CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,0.5131102800369263 +Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,0.6892951726913452 +OC(=O)C1=CC(N(C1(C)C)O)(C)C,0.18960776925086975 +[O-][N+](=O)/C=C/c1ccco1,0.6756443381309509 +ClCC(=O)c1ccc(cc1Cl)Cl,0.5299252271652222 +O=NN(CC(=O)COC(=O)C)C,0.9107083082199097 +CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,0.6814111471176147 +ClC(=C1OC(=O)C(=C1)Cl)Cl,0.4102100431919098 +O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,0.250750333070755 +COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,0.39088302850723267 +COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],0.8538599014282227 +ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,0.9402955174446106 +[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],0.9623647928237915 +C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,0.7406119704246521 +O=C1CCc2c1ccc1c2ccc2c1cccc2,0.713284969329834 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,0.5958752632141113 +Clc1ccc2c(c1)c(N)sn2,0.7296085953712463 +N#N=Nc1nc2c(n1C)cccc2,0.8981353640556335 +Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.37541013956069946 +C=CS(=O)(=O)C,0.2231164425611496 +ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,0.33448055386543274 +CCO[Si](OCC)(OCC)C,0.07549667358398438 +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],0.9814895391464233 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,0.21219997107982635 +OCc1c(CO)cnc(c1O)C.Cl,0.13072291016578674 +CC(C(=O)O)Cl,0.5055967569351196 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,0.22606471180915833 +Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,0.831270694732666 +Cc1nccc2c1[nH]c1c2cccc1,0.5858122110366821 +O=C1CCc2c(O1)cccc2,0.24210527539253235 +BrCC(=O)N(Cc1ccccc1)C,0.6980258226394653 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.2889803349971771 +Nn1nnc2-c(c1O)nc1c2cccc1,0.8654338717460632 +COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,0.4055684208869934 +ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,0.04932604730129242 +OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,0.3525637984275818 +ClCC(=O)Nc1snc2c1cc(Cl)cc2,0.7926433086395264 +CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,0.8787728548049927 +CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,0.6813283562660217 +CCCN(CCC)CCC,0.16349677741527557 +c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,0.9631951451301575 +CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,0.6016316413879395 +O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],0.8972814679145813 +[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],0.7620788216590881 +CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.44350141286849976 +OC(=O)[C@H](O)C,0.15530088543891907 +ClC(=O)c1ccc(cc1)C(=O)Cl,0.19562914967536926 +COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,0.13461068272590637 +ClC(=O)c1ccccc1F,0.1386972963809967 +CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,0.8954877853393555 +CNS(=O)(=O)c1ccc(cc1)NC(=O)C,0.2568788528442383 +[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,0.7618451714515686 +OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,0.6970794796943665 +CNC=O,0.541146993637085 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,0.39267486333847046 +[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,0.9292669296264648 +ClCC(C(Br)(C)C)Br,0.2518739402294159 +COC(=O)c1ccc(cc1)C=O,0.33170613646507263 +ClC1=CC(=O)C(C1=O)(Cl)Cl,0.42336517572402954 +C[C@@H]1CN(N=O)[C@H](CN1N=O)C,0.6259546875953674 +ClNc1nc(NCl)nc(n1)NCl,0.17553964257240295 +CN(c1[nH]cnc2-c1ncn2)C,0.2501743733882904 +C[C@H]([C@@H](CBr)Br)Cl,0.6708751320838928 +O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,0.7257717847824097 +CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,0.9814866185188293 +COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,0.49409404397010803 +NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,0.8302803039550781 +O=c1cn[nH]c(=O)[nH]1,0.19528506696224213 +CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,0.030892694368958473 +CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,0.3163614869117737 +O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,0.12254714965820312 +CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,0.3308616876602173 +CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,0.5715453624725342 +OC(=O)CCl,0.6141077280044556 +CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,0.17746803164482117 +CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,0.09562293440103531 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.2814720571041107 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,0.8508332371711731 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,0.02664262428879738 +C[C@H](C=O)CC,0.3222975432872772 +ICCc1ccccc1,0.5211869478225708 +Cc1c(NC)ccc2c1nccn2,0.6461496353149414 +NC1CCCCC1,0.17791898548603058 +Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,0.8755174875259399 +ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,0.7178266644477844 +O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,0.07067746669054031 +ClC(C[C@@H]1OC1)(Cl)Cl,0.5962132215499878 +Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.9178120493888855 +Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,0.6067231893539429 +Ic1ccc2c(c1)c(N)c1c(n2)cccc1,0.8907192945480347 +Nc1cc(Cl)cc(c1)Cl,0.3748350441455841 +O/N=C/C1N(CCCN(C)C)C=CN1C,0.7123205065727234 +COC(=O)c1sccc1S(=O)(=O)N,0.31125158071517944 +ONc1ccc(cc1)[N+](=O)[O-],0.7806960344314575 +CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,0.3717317283153534 +NC(=O)Nc1ccc(cc1)C,0.598585844039917 +OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,0.6549673080444336 +OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,0.20888710021972656 +BrCC(=O)c1ccc(cc1)Br,0.5666314959526062 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,0.8493816256523132 +CCN=NO,0.6869059205055237 +O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,0.7637378573417664 +C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,0.8515344858169556 +c1ccc2c(c1)ccc1c2nccc1,0.8394849896430969 +CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.05359584093093872 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,0.32299184799194336 +O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,0.23689040541648865 +CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,0.6326278448104858 +CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,0.44110196828842163 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.20488381385803223 +CCCCOP(=O)(OCCCC)OCCCC,0.16017240285873413 +OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,0.951849102973938 +CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,0.6971235871315002 +COc1nsc2c1cccc2OC[C@H]1CO1,0.7909945249557495 +c1ccc2c(c1)nc1c(c2)cccc1,0.7999523878097534 +OC1C2OC2c2c(C1O)c1cccnc1cc2,0.8351367115974426 +Fc1ccc(c(c1)[N+](=O)[O-])F,0.4917116165161133 +OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,0.24720177054405212 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,0.7988746762275696 +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,0.650389552116394 +O=C1NCNC(=O)N1,0.11930298805236816 +[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],0.9603005647659302 +NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,0.3761889338493347 +OCCOCCOCC,0.25243833661079407 +O=C/C=C/c1ccc(cc1)N(C)C,0.5993713140487671 +Oc1ccc(cc1)C(=O)O,0.09249204397201538 +CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,0.17139337956905365 +C/C(=N\O)/CC,0.4478628635406494 +OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.9505931735038757 +CCCC(=O)Nc1snc2c1ccc(c2)Cl,0.22692322731018066 +O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.8510505557060242 +CCC(=O)C(=O)CC,0.1409021019935608 +C1CCCC1,0.2269953042268753 +Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],0.474692165851593 +Nc1ccc2c(c1S(=O)(=O)O)cccc2,0.2812848687171936 +COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,0.20945540070533752 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,0.17072400450706482 +c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,0.9415744543075562 +CC1=C(C)C(=O)C(=C(C1=O)C)C,0.19829675555229187 +CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.062252312898635864 +Cl[C@@H](C(F)(F)F)Br,0.21880988776683807 +Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,0.5142103433609009 +CCCCCCCCCCCCCC(=O)O,0.04376447573304176 +c1ccc2c(c1)Oc1c(O2)cccc1,0.4899623990058899 +OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,0.07501867413520813 +CCCCCN1C2C1c1ccccc1-c1c2cccc1,0.790673017501831 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.26556652784347534 +Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,0.8533920049667358 +Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],0.9445170164108276 +N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,0.383332222700119 +NNc1nncc2c1nccc2,0.8660678863525391 +Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,0.5691747665405273 +Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,0.36957472562789917 +c1cc2ccc3c4c2c(c1)ccc4cnc3,0.8871521949768066 +O=C1C=CC(=O)C(=C1)Cl,0.4910295605659485 +Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,0.5578077435493469 +OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,0.07395203411579132 +N#CCC[C@](C#N)(CBr)Br,0.6596221923828125 +C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,0.5029072761535645 +C=CCOC[C@H]1CO1,0.7980451583862305 +O=c1nc[nH]c2c1cccc2,0.338773638010025 +COC(=O)CCC(=O)OC,0.4437052607536316 +OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,0.0233360193669796 +NC(=O)NCC(=O)O,0.6034412384033203 +N#N=NCC(C(C(C(C(=O)O)O)O)O)O,0.5055943131446838 +Clc1ccc(c(c1)[N+](=O)[O-])N,0.8200590014457703 +CC1=NNC(=O)N(C1)N,0.7461890578269958 +Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,0.8763023614883423 +BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.9558895230293274 +Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.09716100990772247 +Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,0.8440637588500977 +Cc1c2ccc3c(c2nc2c1cccc2)cccc3,0.7676084041595459 +CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,0.18885435163974762 +OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,0.13558682799339294 +CCc1c2ccccc2cc2c1c1ccccc1cc2,0.7650700211524963 +CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,0.195283442735672 +COc1nsc2c1c(ccc2)[N+](=O)[O-],0.6990275979042053 +c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,0.9643456339836121 +Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,0.43375253677368164 +Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],0.7603926062583923 +CNC(=O)Oc1ccccc1OC(C)C,0.2728273272514343 +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,0.08660876005887985 +OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],0.7858811020851135 +COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,0.2531130909919739 +O=C1CC=C(O1)C,0.24525316059589386 +CCCCC=C,0.06759888678789139 +COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],0.27259159088134766 +OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,0.06621266156435013 +c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,0.8031225204467773 +Clc1ccc2c(c1)cccc2,0.5934818983078003 +N1[C@H]([C@H]1c1ccccc1)c1ccccc1,0.6051166653633118 +COc1ccc(cc1)N,0.6208170652389526 +CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,0.45589980483055115 +c1ccc2c(c1)c(ccc2)C[C@H]1CO1,0.9056671857833862 +[O-][N+](=O)c1ccc(c(c1)N)O,0.8862083554267883 +CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.22643165290355682 +CCCCN(CCCC)CCCC,0.15068653225898743 +ClCc1ccc(cc1)Br,0.7442136406898499 +CN(N=O)C[C@H](O)C,0.8683643341064453 +COP(=S)(SCC(=O)N(C=O)C)OC,0.6416335105895996 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.23444399237632751 +OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,0.33794039487838745 +Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,0.8382571339607239 +CCCCCCC(=O)OCC,0.20329447090625763 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.25727203488349915 +NC(C(=O)O)CS/C=C/Cl,0.711463987827301 +ClCN1C(=O)c2c(C1=O)cccc2,0.5890976190567017 +COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,0.5765771269798279 +c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,0.6881024241447449 +COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,0.3971189558506012 +CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,0.3359402120113373 +Br/C(=C\c1ccccc1)/[N+](=O)[O-],0.7774137258529663 +c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,0.9664756059646606 +CCCCN(CC[C@H](O)C)N=O,0.5491018295288086 +ONC(=O)c1ccccc1,0.19624385237693787 +OC(=O)c1cc(O)c2c(n1)cccc2,0.4492042660713196 +[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,0.8634165525436401 +Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,0.928611159324646 +Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,0.764846682548523 +CCN1CCN=N1,0.84074866771698 +O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,0.8673533201217651 +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,0.7004979848861694 +CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,0.7274923324584961 +BrC(C=O)CBr,0.9097970724105835 +Nc1nc(O)c2c(n1)nn[nH]2,0.43731433153152466 +OC(=O)/C=C\C1C(C1(C)C)C(=O)O,0.226300910115242 +C[N+](Cc1ccccc1)(C)C,0.044366754591464996 +N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,0.16497084498405457 +[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,0.5444170236587524 +OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.9276664853096008 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,0.47887498140335083 +c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,0.8487836122512817 +C/C=C\c1cc(OC)c(cc1OC)OC,0.33450761437416077 +Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,0.920861542224884 +OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,0.8416379690170288 +CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,0.6340004205703735 +CCC(OC)(C)C,0.15567587316036224 +Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9043711423873901 +CCSC(=O)Cl,0.40322914719581604 +C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,0.4908658564090729 +Clc1ccc(c(c1)N)O,0.6351178884506226 +OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,0.8732464909553528 +Nc1nc2c(s1)cccc2,0.6904786825180054 +O=NN1CC(=O)NC1=O,0.7675532698631287 +CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,0.39386218786239624 +CCCN(C(=O)N)N=O,0.8095868825912476 +CC(CC(C)(C)C)(CC(C)(C)C)S,0.016171693801879883 +CC(=S)N,0.6968923807144165 +OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,0.0502946674823761 +OCCCN(N=O)CC,0.728706955909729 +Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,0.8857632875442505 +[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,0.5190285444259644 +N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,0.43836742639541626 +Clc1ccccc1C(F)(F)F,0.08715852349996567 +COCCOCCOCCOC,0.2663753926753998 +Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.7917625904083252 +N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,0.921046257019043 +BrCCC(CCBr)(CO)CO,0.5641298294067383 +CC(Nc1nc(N)nc(n1)Cl)C,0.16862176358699799 +Nc1cccc(c1)c1ccccc1,0.5501435995101929 +ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.5690981149673462 +OC(=O)C(CSC(=C(Cl)Cl)Cl)N,0.40179723501205444 +COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,0.8616353273391724 +CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.8552123308181763 +OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,0.20077411830425262 +NC(=O)c1ccccc1C(=O)N,0.43570154905319214 +O=C(c1cnccc1C(F)(F)F)NCC(=O)N,0.4075230658054352 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,0.26097169518470764 +O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,0.4651866555213928 +C=Cc1cccnc1,0.15877100825309753 +COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,0.4814798831939697 +[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],0.977558970451355 +OC(=O)Cc1ccc(cc1)[N+](=O)[O-],0.3775077164173126 +O/N=C(/c1cc(O)c(c(c1)O)O)\N,0.7443296313285828 +CCCCc1cc(C)cc(c1O)CCCC,0.0999244675040245 +OC(=O)C/C(=C\C(=O)O)/C(=O)O,0.21879605948925018 +COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,0.044863760471343994 +CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.291226327419281 +Brc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9156075716018677 +Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,0.5015950202941895 +Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],0.5885912775993347 +O=C1CCC(N1C)c1cccnc1,0.1712203323841095 +Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,0.8807799220085144 +CC(=O)Nc1ccc(cc1)O,0.2987540364265442 +Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,0.7944937944412231 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,0.8994818925857544 +CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,0.440441370010376 +CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,0.44250378012657166 +[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],0.9339323043823242 +O=c1[nH][nH]c2c1cccc2,0.36679941415786743 +CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,0.038817428052425385 +C[Si](O)(C)C,0.09868855029344559 +C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,0.20295262336730957 +Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.9550617933273315 +Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.8463913798332214 +[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],0.8815180659294128 +O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,0.6837167143821716 +COc1ccc(cc1)CCC1OC1,0.758987545967102 +CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,0.32706594467163086 +OCC(Cc1ccccc1)CN=N#N,0.7604877948760986 +CCOc1ccc(cc1)[N+](=O)[O-],0.7398980855941772 +Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],0.9580146074295044 +C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,0.040584929287433624 +O=C1c2cc3ccccc3cc2-c2c1cccc2,0.7807139158248901 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,0.11970023065805435 +[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,0.8481488227844238 +CCCCNCC,0.18097952008247375 +[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,0.8861848711967468 +O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,0.985373318195343 +CN(c1nc2c(n1C)ccc1c2cccn1)C,0.8437368273735046 +CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,0.15043123066425323 +OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,0.8603115081787109 +CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,0.03767098858952522 +Oc1ccc(cc1)/C=N/c1snc2c1cccc2,0.6964404582977295 +CCCCCCCCOc1ccc(cc1)C(=O)O,0.035151414573192596 +Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,0.8520952463150024 +COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,0.9097610712051392 +Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,0.09871182590723038 +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,0.9440706968307495 +N1CCNCC1,0.12863659858703613 +CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,0.03954245522618294 +COc1cccc2c1C1(C)OOC1(O2)C,0.13268856704235077 +CC1(CO1)C(=O)N,0.7940931916236877 +Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,0.7282613515853882 +CSc1cc(SC)c(c(c1N)C)N,0.3245258927345276 +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.4298160672187805 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.10447853803634644 +c1ccc2c(c1)c1ccccc1c1c2cccc1,0.8267295956611633 +ClCC(Cl)(Cl)Cl,0.26051056385040283 +O=C1NS(=O)(=O)Cc2c1cccc2,0.1879090666770935 +CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.932280421257019 +CC(=O)CCl,0.8197944760322571 +COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.11244936287403107 +Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,0.2089824676513672 +c1ccc2c(c1)cnnc2,0.532636821269989 +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.520268440246582 +CCN(N=O)C=O,0.9309533834457397 +OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,0.07327453792095184 +O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,0.5390690565109253 +O=C([C@@H]1OC1)Nc1ccccc1,0.7463343739509583 +[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],0.9746986627578735 +Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,0.2071254551410675 +COc1ccc(cc1)C[C@@H]1OC1,0.6234124898910522 +Clc1cc2c(c3c1cccc3)ccc1c2cccc1,0.824573814868927 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,0.6226925849914551 +[O-][N+](=O)c1ccc(o1)C(=O)OC,0.8065212965011597 +ONc1ccc2c(n1)n1cccc(c1n2)C,0.8183614611625671 +COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,0.8444405794143677 +Oc1cc(O)c2c(n1)cccc2,0.2950894236564636 +OCNC(=O)NCO,0.11140547692775726 +Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.7921923398971558 +CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],0.3822264075279236 +CNC[C@@H](c1ccc(c(c1)O)O)O,0.3731366991996765 +Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,0.25646305084228516 +C[C@@]1(CO1)[C@H]1CO1,0.5323292016983032 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,0.702121913433075 +FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,0.6315794587135315 +O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,0.6850026845932007 +O=NN(CC(=O)C)C[C@H](O)C,0.5874625444412231 +Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,0.8445798754692078 +[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,0.9489995837211609 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.1777503341436386 +Oc1cccc(c1)Nc1ccccc1,0.27861133217811584 +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,0.05203934758901596 +NCC(=O)O.Cl,0.3414810597896576 +COc1c2oc(=O)ccc2cc2c1occ2,0.6926778554916382 +[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,0.9308068156242371 +ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9673455953598022 +[O-][N+](=O)C(C(O)C)C,0.5986244082450867 +COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,0.3746579587459564 +Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,0.9263986349105835 +CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,0.13464820384979248 +[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],0.90343177318573 +CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,0.8385915756225586 +CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,0.32795846462249756 +ON1C(C)(C)CC(C1(C)C)C(=O)N,0.23704957962036133 +O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,0.8510318994522095 +Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,0.8474024534225464 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,0.6793893575668335 +C/C=C\C=C/C(=O)O,0.2804899513721466 +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,0.12872865796089172 +OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.5458868145942688 +c1ccc2c(c1)scn2,0.5808979272842407 +CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,0.7699785828590393 +C([C@@H]1OC1)C[C@@H]1OC1,0.5712537169456482 +CCCC=O,0.33199355006217957 +OC1CC(C)(C)N(C(C1)(C)C)O,0.09918523579835892 +C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,0.04486384242773056 +COP(=S)(SC(C(=O)O)CC(=O)O)OC,0.12327369302511215 +OC(=O)COc1ccc2c(c1)cccc2,0.42080220580101013 +Nc1cc([N+](=O)[O-])c(c(c1C)C)N,0.827684223651886 +Nc1ccccc1Cl,0.5295712947845459 +CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0.015372117981314659 +N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,0.16778308153152466 +CNC(=O)N(C(=O)C)O,0.4141194224357605 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,0.8232361674308777 +O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],0.7227595448493958 +OCNC(=O)c1ccc(cc1)Cl,0.1623867154121399 +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,0.5336436033248901 +NCCc1c[nH]c2c1cc(O)cc2,0.6421945691108704 +c1ccc(cc1)Nc1ccccc1,0.4292027950286865 +[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],0.6622210144996643 +ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,0.40124693512916565 +COc1ccccc1C[C@H]1CO1,0.6585279703140259 +Nc1ccnc2c1cccc2,0.6186684370040894 +CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,0.6922879219055176 +COc1cc(N)c(cc1N)OC,0.5071740746498108 +O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,0.5217028856277466 +C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,0.2178119719028473 +COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,0.625538170337677 +COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,0.4808379113674164 +Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,0.35001853108406067 +NCCc1c[nH]c2c1cccc2.Cl,0.7067354917526245 +COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,0.49618783593177795 +Cc1ccc2-c3c(Cc2c1)cc(cc3)C,0.4229498505592346 +Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,0.8610434532165527 +O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.7605966925621033 +C[C@H]1CO1,0.6819947957992554 +Cl/C=C/CSCC(C(=O)O)N,0.7009502649307251 +OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.8873394727706909 +O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,0.8608993291854858 +N#Cc1cc(c2ccncc2)c([nH]c1=O)C,0.20003660023212433 +N#CCc1cn(c2c1cccc2)N=O,0.8253887295722961 +O=C1NCCN1c1ncc(s1)[N+](=O)[O-],0.8523651361465454 +CN(c1nc(C)c(c(n1)O)C)C,0.10737913846969604 +OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,0.5748583674430847 +OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,0.9606366157531738 +[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,0.8337501287460327 +OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.24688465893268585 +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,0.06699608266353607 +CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,0.8687135577201843 +COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,0.6673319935798645 +OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,0.256334125995636 +[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,0.9000528454780579 +Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,0.22203412652015686 +CCCCCCCCCC=C,0.061302680522203445 +O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.7884173393249512 +CCOC(=O)CC(=O)CCl,0.6219512224197388 +C=Cc1ccc(cc1)N,0.4454270303249359 +OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,0.7398186326026917 +[O-][N+](=O)c1ccccc1S(=O)(=O)O,0.3177763521671295 +Nc1ccccc1SCSc1ccccc1N,0.48981183767318726 +CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,0.05700449272990227 +CCC/C=C(\C=O)/CC,0.2876294255256653 +Oc1cccc(c1)Cl,0.17240658402442932 +[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],0.9160106778144836 +O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,0.4577507972717285 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.26311302185058594 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,0.720140814781189 +[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,0.7670096755027771 +N#N=NCC(C(C(C(CO)O)O)O)O,0.7694653272628784 +O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,0.02730775997042656 +CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,0.5502998232841492 +Cc1cc(C)c(c(c1N)C)N,0.48795127868652344 +CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,0.17552876472473145 +COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,0.09581540524959564 +OC(=O)c1cccc(c1)C(=O)O,0.12155493348836899 +COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,0.21300525963306427 +O[C@H](C(=O)c1ccccc1)c1ccccc1,0.2121119499206543 +C/C=C/1\C[C@H]2C[C@@H]1C=C2,0.18926399946212769 +OCCCCCCCCCCCCCCCCCC(=O)O,0.06127697229385376 +NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,0.292542964220047 +[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],0.951995849609375 +OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,0.5905395746231079 +Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],0.8022187948226929 +COc1nncc2c1cccc2,0.5363152027130127 +OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,0.06989417970180511 +OC(=O)CC[C@@H](C(=O)O)N,0.2435186803340912 +COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,0.23869185149669647 +CN1CCN(CC1)C,0.12935853004455566 +NNc1nncc2c1cccc2,0.8635242581367493 +OC(=O)c1cccc(c1Cl)Cl,0.08850808441638947 +ClCC(=C)Br,0.6216017007827759 +CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,0.3656490743160248 +Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,0.7463913559913635 +CCOc1ccccc1N,0.5416355729103088 +[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,0.7785466909408569 +OC(=O)Cc1c[nH]c2c1cccc2,0.1829967051744461 +C[n+]1cccc(c1)OC(=O)N(C)C.Br,0.1647995412349701 +CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,0.09771241992712021 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,0.8453032374382019 +Clc1nncc2c1cccn2,0.5527499318122864 +Clc1ccc(c(c1)[N+](=O)[O-])C,0.7340472340583801 +OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,0.09505634009838104 +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,0.9108583331108093 +O=C([C@@H]1OC1)NCc1ccccc1,0.6478272080421448 +O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,0.17213016748428345 +CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,0.7237799167633057 +Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,0.320567786693573 +OC(COc1cccc2c1OCC(C2)O)CNC(C)C,0.17873883247375488 +CCC(=O)n1ncc(c(c1=O)Cl)Cl,0.600614070892334 +O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,0.028340205550193787 +C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,0.17139485478401184 +O(Cc1cccc2c1cccc2)CC1CO1,0.9172784090042114 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,0.4249592423439026 +COc1cc2c(cc1OC)nc1c(c2O)cccc1,0.6709851026535034 +O=CCC(C)C,0.2814745008945465 +O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,0.7646650075912476 +OC1C=CC=CC1O,0.23787876963615417 +CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,0.11760443449020386 +O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,0.12476930767297745 +[O-][N+](=O)c1ccc2c3c1cccc3CC2,0.8398107290267944 +CC(Cc1ccc(cc1)C(C(=O)O)C)C,0.03842412680387497 +COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.8499542474746704 +CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,0.21362319588661194 +O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.05624691769480705 +NCCCN(CC)CC,0.3246656358242035 +Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,0.1101202592253685 +Nc1nnc(s1)S,0.6068702936172485 +[O-][N+](=O)c1cc2c(cc1)ncn2C,0.8431313633918762 +CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,0.08013378083705902 +BrC(C(C)(C)C)C(=O)Nc1ccccc1,0.14365148544311523 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,0.7852906584739685 +Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,0.8490206599235535 +CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,0.5195069313049316 +O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,0.8280521631240845 +OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.9026089906692505 +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,0.7964027523994446 +O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,0.31169208884239197 +O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,0.7317824363708496 +[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,0.8963394165039062 +O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],0.9739606976509094 +O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,0.7898937463760376 +OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.875257134437561 +Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,0.17421434819698334 +Clc1cc(Cl)c(c(c1Cl)Cl)Cl,0.12356653064489365 +Cc1cc(N)c(cc1N)C,0.5100000500679016 +CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,0.5380842685699463 +O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,0.614091694355011 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,0.4944636821746826 +CCc1cc(cc(c1N)CC)c1ccccc1,0.506867527961731 +O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],0.779055118560791 +OCc1ccc2c3c1-c1ccccc1-c3ccc2,0.8206102252006531 +OC(COc1cccc2c1cc[nH]2)CNC(C)C,0.20611819624900818 +OC(=O)/C=C/C=C/C(=O)O,0.28481560945510864 +OCc1cccc(c1)Oc1ccccc1,0.4786950647830963 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.3882298469543457 +C1CC2=CC3C(C=C(C1)O2)O3,0.5070236921310425 +ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,0.9034841656684875 +CCN(c1ccc(cc1)N)CC,0.7208182215690613 +Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,0.39384275674819946 +O1C[C@@H]1Cc1ccccc1,0.5232535004615784 +CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,0.5772050619125366 +Clc1ccc2c3c1ccc1c3c(cc2)ccc1,0.8714890480041504 +Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,0.6373335719108582 +Fc1c(N)cc(c(c1Cl)F)Cl,0.5690677165985107 +O=C1C=C(O)c2c(C1=O)cccc2,0.3825238347053528 +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,0.8971599340438843 +CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,0.0640290379524231 +[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,0.8908499479293823 +[O-][N+](=O)c1nc2c([nH]1)cccc2,0.8970584869384766 +C=Cc1ccccn1,0.1738549917936325 +CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,0.5173230171203613 +NC(C(=O)O)CSC(C(Br)Br)(F)F,0.3067350387573242 +Clc1cnc2c(c1)cccc2,0.44839295744895935 +ClN1C(=O)N(C(C1=O)(C)C)Cl,0.3160019516944885 +[O-][N+](=O)c1c(N)cccc1O,0.7219341993331909 +Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],0.9462922215461731 +OC(=O)/C=C/C(=O)O,0.21761658787727356 +[O-][N+](=O)c1ccc(c(c1)C)C,0.6791979670524597 +ClC1=C(Cl)C(=O)OC1,0.546002984046936 +CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,0.09054408967494965 +CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,0.1650015115737915 +Oc1cc(Cl)c(c(c1)Cl)Cl,0.15227238833904266 +OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,0.624002993106842 +CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,0.12327969074249268 +Cc1ccc2c(c1)c(C)c1c(c2)cccc1,0.7402111291885376 +CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,0.48098224401474 +CC[C@H](N)C,0.22207479178905487 +[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,0.8898369073867798 +Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,0.6359507441520691 +COc1ccc(cc1)N.Cl,0.6208170652389526 +CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,0.9061273336410522 +CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,0.22679392993450165 +Clc1ccc2c(c1)nc([nH]2)C,0.46833300590515137 +OC1C(O)C=Cc2c1cccn2,0.14716818928718567 +CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,0.6370356678962708 +O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,0.03601038455963135 +Clc1c(O)cc(c(c1Cl)Cl)Cl,0.15670792758464813 +CC(CC(O)C)C,0.05097882077097893 +OCCn1c(CO)ncc1[N+](=O)[O-],0.4339142441749573 +Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,0.04701530560851097 +FC(CCc1ccccc1S(=O)(=O)N)(F)F,0.1445656716823578 +O=C1C=CC(=[N+]=[N-])C=C1,0.7411586046218872 +Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],0.796671986579895 +O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,0.2952321767807007 +c1ccc2c(c1)Sc1c(N2)cccc1,0.7456629872322083 +Cc1cccc(c1O)C,0.18148188292980194 +C=CCOC(=O)c1ccccc1N,0.4755059778690338 +[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,0.6990543007850647 +Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,0.7324619293212891 +O=Nc1ccc(cc1)C(=O)C,0.7905129790306091 +CN(CC(=O)O)C.Cl,0.08341801166534424 +OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.5455002784729004 +CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.28477272391319275 +CCOC(=O)C[n+]1csc2c1cccc2,0.5477451682090759 +CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0.21817061305046082 +O=C/C=C/c1ccco1,0.5073913931846619 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,0.12694324553012848 +N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,0.0796666145324707 +Fc1ccc2c(c1)c1ncccc1cc2,0.7185882329940796 +Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],0.9542962312698364 +O=C1C(=O)c2c3c1cccc3ccc2,0.5329207181930542 +ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9461730718612671 +OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,0.34956270456314087 +NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,0.1558525264263153 +ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,0.9586417078971863 +CN(/C=N/c1ccc(cc1C)Cl)C,0.641332745552063 +O=C/C=C\c1ccccc1OC,0.416959285736084 +Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,0.7885330319404602 +Nc1ccc(c(c1)C(F)(F)F)Cl,0.34279727935791016 +Nc1ccc(c2c1cccc2)S(=O)(=O)O,0.40650051832199097 +O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,0.16207903623580933 +CCCCCCCCCCCCCCCCCC(=O)N,0.13886359333992004 +OC(=O)c1cc2ccccc2cc1O,0.36187681555747986 +COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,0.7805749177932739 +ClCC(CCl)(CCl)CCl,0.22165994346141815 +CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,0.1213415116071701 +Clc1cc(N)c(c(c1)C(=O)O)Cl,0.2697933316230774 +O=C/C=C/c1ccccc1Cl,0.5395522117614746 +CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.3259391784667969 +Cc1ccccc1N,0.5516636371612549 +CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,0.02625623345375061 +O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,0.1734270602464676 +OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.6620408892631531 +ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,0.9709873199462891 +O=NN(Cc1ccc(cc1)Cl)C,0.8522611856460571 +OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,0.14036715030670166 +CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,0.15473021566867828 +CCN=[N+](C)[O-],0.7417962551116943 +CCOS(=O)(=O)C,0.35667452216148376 +NCCC(N)C,0.3055679500102997 +OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,0.05629028007388115 +Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.5320853590965271 +C=CC(=O)OCCCCCCOC(=O)C=C,0.1302078366279602 +OC(=O)Cc1ccccc1[N+](=O)[O-],0.3635224997997284 +[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,0.7751823663711548 +O=C1CCCN1c1ncc(s1)[N+](=O)[O-],0.7879296541213989 +O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,0.8346096277236938 +CC(=O)NS(=O)(=O)c1ccc(cc1)N,0.31651362776756287 +OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,0.6401277780532837 +Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,0.0639011561870575 +[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],0.954425036907196 +CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,0.13543923199176788 +O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,0.2882319390773773 +c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,0.817416787147522 +CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,0.5336436033248901 +Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,0.43267861008644104 +c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,0.9469707608222961 +COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.15913823246955872 +c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,0.9338794946670532 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.5704242587089539 +Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,0.8164899945259094 +C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,0.025863025337457657 +CN1CCNCC1,0.2535003423690796 +C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,0.2920181155204773 +C1CCC2C(C1)c1ccccc1CC2,0.31696996092796326 +Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,0.14344528317451477 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,0.920562744140625 +Nc1ccc(cc1C)NOS(=O)(=O)O,0.6176604628562927 +O=S1(=O)OCCCO1,0.26728734374046326 +NC(=O)CN1C[C@@H](CC1=O)O,0.3554874360561371 +COC(=O)Nc1nc2c([nH]1)cccc2,0.27790597081184387 +Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,0.9180381894111633 +C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,0.13620862364768982 +CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.7063237428665161 +CC(CN(CC(C)C)N)C,0.5924324989318848 +OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],0.9320051074028015 +O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,0.5580460429191589 +Clc1ccc(cn1)Cl,0.07787857949733734 +c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,0.8777137994766235 +Fc1cccnc1,0.12033364921808243 +COc1cc(N)ccc1NC(=O)C,0.5086263418197632 +Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,0.21811409294605255 +OC(=O)CBr,0.5146118402481079 +O=S1(=O)CC=CC1,0.5710358619689941 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,0.7283312678337097 +O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],0.6516423225402832 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.09575982391834259 +O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,0.30642470717430115 +NC(C(=O)OC(C)(C)C)CN=N#N,0.6909688711166382 +CCOC(=O)C1C(C1(C)C)C=C(C)C,0.291226327419281 +OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],0.31559744477272034 +CC(C(CCl)Br)Br,0.6010363101959229 +CCCC(=C)C=O,0.18352094292640686 +O=Nc1ccccc1C,0.7765247821807861 +OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,0.4395994246006012 +[O-][N+](=O)c1cccc(c1)C(F)(F)F,0.4550229012966156 +CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.13709791004657745 +Oc1cc(Cl)cc(c1)Cl,0.08460374176502228 +OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,0.2683887481689453 +COC(=O)Nc1nc2c([nH]1)ccc(c2)O,0.260240375995636 +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,0.5873996019363403 +O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,0.22801189124584198 +Nc1ccc(cc1N)c1ccc(c(c1)N)N,0.7573369145393372 +O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,0.40547555685043335 +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,0.08521060645580292 +C/C=C/C1OC(=O)C=CC1O,0.1946094036102295 +OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,0.7982756495475769 +OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,0.20180754363536835 +O=c1oc2c([nH]1)cccc2,0.3010093867778778 +ClCCN(P(=O)(OCCC(=O)O)N)CCCl,0.6508318185806274 +Oc1ccccc1c1ccccc1O,0.23776927590370178 +CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,0.17681947350502014 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,0.028838256374001503 +CCCCON(C(=O)c1ccccc1)OC(=O)C,0.3517346978187561 +OCCOC(=O)C=C,0.5176666975021362 +OCCCc1ccccc1,0.24657711386680603 +CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,0.3293456435203552 +O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,0.10480321943759918 +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,0.3847042918205261 +CC(=O)[C@H](O)C,0.2804866433143616 +NNc1ccc(cc1)C(=O)O,0.39538663625717163 +CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,0.6055437326431274 +CC(=O)NO,0.33165451884269714 +O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,0.7653473019599915 +OCC1CCCO1,0.2713795602321625 +N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,0.09596920758485794 +c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,0.8791616559028625 +O=C1C=C(N)c2c(C1=O)cccc2,0.7232489585876465 +CC(=N)S,0.3236387372016907 +CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,0.10030261427164078 +Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,0.6850833892822266 +OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,0.3209953308105469 +COC(=O)C1=C(CC)C(OC1=O)C,0.14711721241474152 +ClCC1=C(Br)C(=O)OC1,0.8272892236709595 +NNc1nncc2c1ccnc2,0.9136873483657837 +Cc1cc2ncccc2c2c1n(C)c(n2)N,0.81788170337677 +O=C1OCC1(C)C,0.23116818070411682 +Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,0.8468130826950073 +Nc1ccc(c(c1Cl)Cl)Cl,0.6197047829627991 +OC(=O)CCCOc1ccc(cc1Cl)Cl,0.12780573964118958 +CC1CCCO1,0.18422921001911163 +Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,0.1752004623413086 +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,0.570422887802124 +C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,0.05664690583944321 +CN(CC[C@H](c1ccccn1)c1ccccc1)C,0.14319434762001038 +NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,0.20966634154319763 +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],0.9723736643791199 +[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],0.6346012949943542 +C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,0.07445840537548065 +OCCc1cc(N)cc(c1N)[N+](=O)[O-],0.7450372576713562 +[O-][N+](=O)c1ccc(c(c1)C)N,0.8739947080612183 +C/C=C\c1ccc(c(c1)OC)O,0.4307281970977783 +Clc1ccccc1,0.20977739989757538 +O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,0.47858554124832153 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.23287959396839142 +Nc1ccc(cc1)Sc1ccc(cc1)N,0.4979453682899475 +C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,0.49248290061950684 +CC(=O)O,0.09904412180185318 +Cc1ccc(c(c1)O)C,0.20076462626457214 +c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,0.9575710296630859 +CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,0.6643880605697632 +CCOc1nc(ns1)C(=O)O,0.2786444127559662 +CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,0.2154848873615265 +CC(=O)Nc1cccc(c1)C,0.20122520625591278 +CCNc1cc2oc(=O)cc(c2cc1C)C,0.3835887312889099 +OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,0.06710915267467499 +[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,0.955707848072052 +BrCC(=O)NCc1ccccc1,0.6156387329101562 +c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,0.9233523607254028 +O=C(OC(C)(C)C)CN=N#N,0.7408819198608398 +OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,0.7871047258377075 +BrCCCCCCCC(=O)O,0.22171247005462646 +CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.13682720065116882 +N#CCc1ccc(cc1)Cl,0.20639796555042267 +CCN(N=O)CC,0.842599093914032 +OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,0.8932941555976868 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.23461902141571045 +O=c1c2cccc3c2c2c(c1=O)cccc2cc3,0.7719446420669556 +O=S1CCOC(=C1C(=O)N)C,0.24167218804359436 +[O-]P(=O)(OC)O,0.2936856746673584 +c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,0.9216040372848511 +Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.7501546740531921 +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,0.22155551612377167 +CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],0.38171619176864624 +NC(C(=O)NCC(=O)O)CS,0.3762989640235901 +CNC[C@H](c1ccc(c(c1)O)O)O.Cl,0.3731366991996765 +Clc1ccc(cc1)Br,0.18682825565338135 +CCN(c1ccccc1)N=O,0.7844751477241516 +COc1nsc2c1ccc(c2)OC[C@H]1CO1,0.8276786804199219 +O=C(c1ccccc1N)OCCc1ccccc1,0.2863486409187317 +OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,0.29700154066085815 +Cc1ccc(cc1)S(=O)(=O)OCC1OC1,0.7154026031494141 +Cc1cccc2c1ccc1c2cc2c(c1)cccc2,0.8566767573356628 +OC1C=CC2C(C1O)O2,0.7577790021896362 +OC(=O)/C=C/c1ccccc1[N+](=O)[O-],0.5960047841072083 +COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.5516915917396545 +[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.8566383123397827 +C=CCN(CC=C)N=O,0.6596460938453674 +[O-][N+](=O)c1ccc2c3c1cccc3C=C2,0.8921376466751099 +ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,0.28638505935668945 +Oc1c(O)cccc1O,0.299329936504364 +O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,0.49296408891677856 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.035863447934389114 +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,0.5706977248191833 +N[C@@H]1CCC[C@H](C1)N,0.14932410418987274 +NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.26453009247779846 +Nc1cccc2c1cc1ccccc1c2,0.9270626306533813 +CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,0.1319696009159088 +Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,0.469940721988678 +N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,0.1289770007133484 +Oc1cc2ccccc2c2c1c1ccccc1cc2,0.6486854553222656 +[O-][N+](=O)c1ccccc1C,0.7514120936393738 +O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,0.18922516703605652 +O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,0.36494776606559753 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.06191179156303406 +ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9491913914680481 +Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.25694990158081055 +Cn1nc(c(c1)C(=O)O)C(F)F,0.29038044810295105 +ClCc1cccnc1,0.5475160479545593 +O=c1nc[nH]c(=O)[nH]1,0.24382904171943665 +OC(=O)C(F)(F)F,0.09148244559764862 +Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.8061345815658569 +COc1c2cc3OCOc3cc2nc2c1cco2,0.7046940922737122 +Nc1ccc2c(c1)cccc2,0.7442761659622192 +CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.5228818655014038 +CNC(=O)ONC(=O)NC,0.4766836166381836 +c1ccc2c(c1)nccn2,0.5584369897842407 +[O-][N+](=O)c1cccc(c1O)N,0.8584165573120117 +CC(=O)N(c1ccccc1C)O,0.48559603095054626 +O=C(Nc1ccccc1)CC(=O)C,0.15204177796840668 +ClC(=O)c1ccccc1Cl,0.1815476268529892 +Nc1ccccc1S,0.41200119256973267 +N#CCCC#N,0.24729633331298828 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.17477241158485413 +[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.936886191368103 +Nc1c2ccccc2nc2c1cccc2,0.8241410255432129 +[S-]C(=S)NC.[Na+],0.6554531455039978 +C1CCO1,0.2928774058818817 +[O-][N+](=O)c1cnc(s1)NC(=O)NCC,0.6674709916114807 +Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,0.35271868109703064 +CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,0.2907361388206482 +Cc1ccc(c(c1)C)[N+](=O)[O-],0.7378510236740112 +Oc1nsc2c1cccc2,0.33010250329971313 +[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,0.9207518696784973 +[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.621759295463562 +O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,0.4378989636898041 +NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,0.14221222698688507 +BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9309137463569641 +OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.05103733018040657 +Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.8251387476921082 +OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,0.78783118724823 +CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,0.11859600245952606 +C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,0.3385462164878845 +SCC(C(=O)O)NC(=O)C(S)(C)C,0.0981852188706398 +COP(=S)(OC)OC,0.26124221086502075 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.06386451423168182 +CCc1c(Br)c(Br)c(c(c1Br)Br)Br,0.07927992194890976 +CC(=O)NNc1ccccc1,0.3069192171096802 +COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,0.11346913874149323 +OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.703606128692627 +O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,0.209457665681839 +c1cccs1,0.40268129110336304 +CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,0.594756007194519 +CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,0.8346807360649109 +[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,0.6196278929710388 +CCCON=O,0.6733142137527466 +Cc1ccc2c(c1C)cccc2,0.46783891320228577 +Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,0.6680667400360107 +CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,0.4870530962944031 +O=C/C=C/c1ccccc1[N+](=O)[O-],0.8333903551101685 +ONc1ccc(c(c1)Cl)Cl,0.48192453384399414 +C1CCCCNC1,0.24658147990703583 +ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,0.9241348505020142 +Fc1ccccc1,0.2463347166776657 +CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,0.05584314465522766 +C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,0.03062434121966362 +O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,0.13424618542194366 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.0971093624830246 +OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,0.0421040840446949 +[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,0.7277837991714478 +CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.1184314712882042 +Nc1cccc2c1nc1CCCCc1c2,0.7737330198287964 +[O-][N+](=O)c1ccc2c(c1)cns2,0.8346871137619019 +[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9552950859069824 +OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.4663879871368408 +O=NN(Cc1cccc(c1)C(F)(F)F)C,0.48428454995155334 +CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,0.9007570147514343 +CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.7869194746017456 +OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,0.6270630359649658 +Nc1ccc(c(c1)O)[N+](=O)[O-],0.7533303499221802 +[O-][N+](=O)c1ccccc1C(=O)N,0.7921993136405945 +CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,0.2930219769477844 +ClCC=C,0.6114813685417175 +[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],0.920749306678772 +CN(CC[C@@H](N(C)C)C)C,0.14079228043556213 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,0.5133383274078369 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],0.9649965167045593 +CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,0.1542971432209015 +Cc1ccccn1,0.1587584763765335 +CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.39668792486190796 +Clc1ccc(c(c1)Cl)Cl,0.14261946082115173 +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,0.5417138934135437 +Cc1c(N)ccc(c1C)N,0.5056310892105103 +Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,0.7173512578010559 +[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,0.8540712594985962 +[O-][N+](=O)c1ccccc1C(=O)Cl,0.6642006635665894 +O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.9422138333320618 +CCCCCC(=O)OCC,0.21012231707572937 +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,0.053767550736665726 +CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],0.884173572063446 +[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],0.674125075340271 +CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,0.054954517632722855 +OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,0.06240595504641533 +OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,0.5131047368049622 +COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],0.8525293469429016 +CCOC(=O)C(CS)N,0.3683803677558899 +COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,0.8693291544914246 +c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,0.7212586998939514 +Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,0.5962014198303223 +O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,0.5592918992042542 +Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,0.511642336845398 +c1ccc(cc1)N(c1ccccc1)c1ccccc1,0.3656984269618988 +ClC(=O)c1ccccc1,0.26044097542762756 +CCCC[C@H](COCCC#N)CC,0.14362946152687073 +Oc1ccc(cc1)Cc1ccccc1O,0.1857798844575882 +Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,0.7814027070999146 +C=C1[C@H]2CC[C@@H](C1(C)C)C2,0.017086908221244812 +Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,0.9516887664794922 +Clc1cccc(c1)[N+](=O)[O-],0.7256937026977539 +CCCCCc1cc(O)cc(c1)O,0.11803030967712402 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,0.18237237632274628 +Cc1c(C)ccc(c1C)C,0.061049915850162506 +[O-][N+](=O)[C@@H](CC)Cl,0.929125964641571 +NNc1ccc(cc1)[N+](=O)[O-],0.8960620164871216 +Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,0.34212809801101685 +OC[C@@H]1SCCN1N=O,0.9153715372085571 +CC1(OC1)c1ccccc1,0.4322459101676941 +OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,0.4179867208003998 +OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0.04579873010516167 +COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.7958506941795349 +CC(C(=O)N)Br,0.7773544788360596 +O=Nc1n(C)cnc1c1ccccc1,0.6768220663070679 +ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,0.35146403312683105 +CCc1nc2c(nc1CC)ccc(c2C)NC,0.3956280052661896 +CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,0.06794693320989609 +OCC(C(C(C(C(=O)O)O)O)O)O,0.13519668579101562 +[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,0.9517053365707397 +CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.7904530763626099 +Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,0.8058489561080933 +Cl[C@@H](C=C)CCl,0.5395181179046631 +Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,0.09441813826560974 +CCCCCCCC[C@H]1CO1,0.6625891923904419 +Sc1nc2c(s1)cccc2,0.39385268092155457 +CC(=O)c1cccc2c1OC1(C2(C)OO1)C,0.13319674134254456 +Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.20944344997406006 +ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,0.42549484968185425 +Oc1c2ccccc2cc2c1ccc(c2O)O,0.8603636026382446 +BrCCOC(=O)C(=O)OCCBr,0.7204306125640869 +Clc1ccccc1Cl,0.1461362987756729 +Nc1cccc2c1c(O)nnc2O,0.6580050587654114 +[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],0.9119256138801575 +ClCCN([P@]1(=O)NCCCO1)CCCl,0.7096769213676453 +c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,0.9330461621284485 +N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,0.48440471291542053 +c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,0.8069183230400085 +O=C1CCCCCCCCCCCCCCO1,0.28958120942115784 +BrCc1c2ccccc2cc2c1c1ccccc1cc2,0.9472771883010864 +Cc1cc(ccc1N)N=Nc1ccccc1C,0.9148418307304382 +C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,0.11084626615047455 +C/C=C/CC#N,0.37963518500328064 +CCOc1ccc(cc1)NC(=O)C[C@H](O)C,0.16983582079410553 +Cc1nc2c(s1)cccc2,0.4446546137332916 +c1cc2ccc3c4c2c(n1)ccc4ccc3,0.890759289264679 +BrCC(c1ccccc1)Br,0.6343082785606384 +C=Cc1ccccc1Cl,0.1119571104645729 +Cc1cncc(n1)C,0.2276664674282074 +Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.34263214468955994 +CCOc1ccc(cc1)NC(=O)N,0.5039879679679871 +ClC(=C)C=O,0.5208806991577148 +CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,0.06676361709833145 +CCCC[N+](=O)[O-],0.41095033288002014 +O=NN1CCSC1C(C(C(C(O)C)O)O)O,0.6874330639839172 +Nc1ccc(cc1)N,0.5320149660110474 +CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,0.059612978249788284 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.11504713445901871 +ClCCSCc1ccccc1,0.700944721698761 +[O-][N+](=O)c1ccc(c2c1cccc2)C,0.9160568118095398 +OCc1cc2ccc3c4c2c(c1)ccc4ccc3,0.900261402130127 +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,0.04807163029909134 +c1ccc(cc1)/C=N/c1snc2c1cccc2,0.6336601972579956 +NC(=O)c1cccc(c1)[N+](=O)[O-],0.7794580459594727 +NC(=S)NNC(=S)N,0.8252615928649902 +OC(=O)Cc1cccc2c1cccc2,0.1977594494819641 +CC(COC(=O)C(=C)C#N)C,0.13175907731056213 +CC([N+](=O)[O-])(Cl)C,0.65309077501297 +COc1cc2cccnc2c(c1)[N+](=O)[O-],0.7498515248298645 +OCCN(C(=O)OCC)N=O,0.7053073644638062 +CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,0.7592505216598511 +Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,0.8189474940299988 +COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.8635560870170593 +O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,0.9326578378677368 +CCC(=O)Nc1snc2c1cc(C)cc2,0.45432162284851074 +CCCCCCCCn1sccc1=O,0.3662969172000885 +Cc1cc(ccc1N=Nc1ccccc1)N(C)C,0.7925800681114197 +Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,0.6423068642616272 +ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.6519478559494019 +COC(=O)COc1ccc(cc1Cl)Cl,0.388060063123703 +c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.15601304173469543 +[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,0.882941722869873 +O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.49070364236831665 +CC(Nc1snc2c1cccc2)C,0.5974261164665222 +ONc1nc(N)nc2c1[nH]cn2,0.5147123336791992 +c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,0.8535100817680359 +C1CCC2(CO1)CO2,0.2850200831890106 +O=C1c2ccccc2-c2c1cccc2,0.4567064642906189 +CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,0.11728115379810333 +C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,0.06278456747531891 +CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,0.0933690220117569 +CO/C(=C\C(=O)O)/C(=O)C(=C)C,0.1471697986125946 +CCCCOC(=O)c1ccc(cc1)O,0.14248856902122498 +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,0.4846406877040863 +ClC(C1=C(Cl)C(=O)OC1O)Br,0.7148159146308899 +C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,0.1148766428232193 +Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,0.385522723197937 +ClC[C@@H](CBr)Cl,0.6744933128356934 +Clc1c(Cl)cccc1Cl,0.13332268595695496 +COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.917113184928894 +OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,0.0859980508685112 +FC(OC(C(Cl)F)(F)F)F,0.37094295024871826 +OC(=O)c1c(Cl)cccc1Cl,0.06736982613801956 +C/C=C/c1cc(OC)c(cc1OC)OC,0.35569751262664795 +Oc1ccc(cc1N)S(=O)(=O)C,0.45270293951034546 +CCC(CC(CC(Cl)C)Cl)Cl,0.29629573225975037 +O/N=C/C(=O)Nc1ccccc1,0.4404384195804596 +O=S1(=O)CCCO1,0.26032060384750366 +O=C1NCC(=O)N1,0.34695085883140564 +CCCC(=O)C,0.15620124340057373 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.25277870893478394 +[O-][N+](=O)c1ccc2c(c1)cn[nH]2,0.8088801503181458 +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,0.9355505704879761 +CCOS(=O)(=O)OCC,0.2881688177585602 +N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],0.6073647737503052 +N[C@@H]1CC[C@H](CC1)N,0.22738246619701385 +CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,0.3889797031879425 +Oc1cc2ccccc2c(c1)O,0.27680522203445435 +Cc1ccc(c(c1)[N+](=O)[O-])C,0.6605758666992188 +CN(CCN(c1ccccn1)Cc1cccs1)C,0.20761391520500183 +Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,0.5055017471313477 +COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,0.23679077625274658 +O1C(C1c1ccccc1)c1ccccc1,0.5394692420959473 +OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,0.6769682168960571 +O=C(C(Br)(C)C)Nc1ccccc1,0.1908671259880066 +COC(=O)C(=C)C,0.2551531195640564 +CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,0.3742141127586365 +COc1ccc2c(c1)sc(n2)N,0.8203261494636536 +Nc1ccc(cc1)N=Nc1ccc(cc1)N,0.7822200655937195 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],0.976052463054657 +ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,0.9093719720840454 +CN(N)C,0.6929858922958374 +Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,0.7668917179107666 +CC(O)(C)C,0.07721482217311859 +BrCc1ccccc1[N+](=O)[O-],0.9099437594413757 +O=c1[nH]cc(cc1Cl)C(F)(F)F,0.1360418200492859 +BrC/C=C\CBr,0.765506386756897 +COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,0.7192143201828003 +[O-][N+](=O)c1ccccc1O,0.6298738718032837 +CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.8329324722290039 +OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],0.8237775564193726 +[O-][n+]1c2ccccc2nc2c1cccc2,0.83570796251297 +CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,0.1042143851518631 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,0.6225478649139404 +CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,0.4809363782405853 +CCc1cnccn1,0.21512286365032196 +O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,0.5387890338897705 +OCC=O,0.61735999584198 +COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,0.4079550802707672 +OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],0.2940535247325897 +ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.9586106538772583 +Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.6998627781867981 +N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,0.5974224805831909 +ClC(C(=O)C(Cl)(Cl)Cl)Cl,0.7223412990570068 +CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,0.38039377331733704 +Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,0.8437660336494446 +Nc1cnc2c(c1)nc1n2cccc1,0.7334352731704712 +CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,0.22687101364135742 +CC(=O)OCc1ccco1,0.21778449416160583 +O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,0.5526320338249207 +[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,0.8665717840194702 +CN=NO,0.6333425641059875 +CCNc1nc(NC(C)C)[nH]c(=O)n1,0.12632104754447937 +c1ccc(cc1)c1ccccc1,0.27595195174217224 +Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.8144428133964539 +OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7717618346214294 +C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,0.7904998064041138 +CC(CN(CC(C)C)CC(C)C)C,0.15649059414863586 +CCCC[C@H](COCCCN)CC,0.17603424191474915 +COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,0.09913704544305801 +C=COC(=O)C=C,0.3913138806819916 +Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,0.6625909805297852 +O=NN(C)C,0.9087675213813782 +COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0.413247287273407 +CC(=O)C(Cl)(Cl)Cl,0.2730501592159271 +Cc1cc(ccc1N)c1ccccc1C,0.6844189167022705 +CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],0.5163033604621887 +O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,0.36232441663742065 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.16221220791339874 +CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,0.2685745656490326 +CC(c1ccccc1)CN=N#N,0.5838640332221985 +CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,0.7270311117172241 +O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,0.2770330309867859 +OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,0.32925572991371155 +OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,0.7928708791732788 +CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,0.13398024439811707 +Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.22181959450244904 +CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,0.12266411632299423 +c1ccc2c(n1)c1c(cc2)CCC2C1O2,0.7912100553512573 +O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,0.713197648525238 +CCCCCCCCOC(=O)C(=C)C,0.08321599662303925 +Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],0.9506915807723999 +CCCCCO,0.12224020808935165 +CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.40968912839889526 +CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,0.029095346108078957 +N#N=Nc1nc2c([nH]1)cccc2,0.8420443534851074 +C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,0.11603591591119766 +COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,0.45779353380203247 +OC(=O)CN(CC(=O)O)CC(=O)O,0.11483395099639893 +O=NN1CCC=CC1,0.7325888276100159 +COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,0.7571405172348022 +Cc1cccc(c1)[N+](=O)[O-],0.757864236831665 +Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],0.8846133947372437 +ONc1ccc(cc1)/N=N/c1ccccc1,0.7462835311889648 +NC(=O)/N=N/C(=O)N,0.7483772039413452 +CCCC/C=C/C=C/C=C/C=C/C=C/OC,0.5329683423042297 +Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,0.7804869413375854 +CN(N=Nc1ccc(cc1)C(=O)O)C,0.3519766926765442 +[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],0.9074649810791016 +Nc1ccc(cc1C)S(=O)(=O)O,0.17617669701576233 +CC1=NNC(=O)N(C1)N=Cc1cccnc1,0.5137981176376343 +CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,0.4997088313102722 +CN[C@@H]([C@H](c1ccccc1)O)C,0.16346010565757751 +NC(=O)Nc1nc(C)nc(n1)C(=O)C,0.31521010398864746 +C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,0.5711389183998108 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],0.9326692819595337 +OC[C@H]([C@H](CO)O)O,0.2018853724002838 +OCc1nc(Nc2ccccc2)nc(c1)C1CC1,0.4052383005619049 +[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],0.788476288318634 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,0.8387736082077026 +Cc1nsc(c1)N,0.4702010750770569 +O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,0.47997745871543884 +O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,0.7540918588638306 +N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,0.19593296945095062 +ONc1cc[n+](c2c1cccc2)[O-],0.756186842918396 +CCOc1cccc2c1nccc2,0.5796586871147156 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.028377342969179153 +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,0.764033317565918 +FC(C(F)(F)F)(Cl)F,0.028355831280350685 +OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0.14242208003997803 +[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],0.9677948951721191 +CC1=CC[C@H]2C[C@@H]1C2(C)C,0.03290881961584091 +N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.6657768487930298 +ONc1ccccc1c1ccccc1,0.4590476155281067 +[O-][N+](=O)c1ccc2c(c1)snc2Cl,0.8525217771530151 +CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.10358218848705292 +O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,0.08917329460382462 +COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,0.5191095471382141 +Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,0.46986445784568787 +OC(=O)c1cc(O)c2c(n1)c(O)ccc2,0.3947194814682007 +Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,0.12513203918933868 +N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,0.18062931299209595 +CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,0.0808626264333725 +NC(=O)C(c1cccc2c1OC(O2)(F)F)O,0.2862361669540405 +CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,0.8749048113822937 +OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,0.6695414781570435 +O=C1NS(=O)(=O)c2c1scc2,0.09097425639629364 +Cc1ccc2c(c1)cccn2,0.41601133346557617 +ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,0.637094259262085 +Oc1ccccc1c1ccccc1,0.2339801788330078 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.22194251418113708 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,0.777424156665802 +OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,0.09238331764936447 +CCCCC=O,0.28101691603660583 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],0.9471136331558228 +O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,0.7300580143928528 +[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],0.9262064099311829 +Nc1ccc2c(n1)no[n+]2[O-],0.8355652093887329 +CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,0.20474672317504883 +COC(=O)c1occ(c1c1ccccc1)c1ccccc1,0.1657841056585312 +CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,0.206047922372818 +OCC(C)C,0.16363918781280518 +CC(C(=O)Nc1ccccc1)Br,0.5734161138534546 +COC1OC(=O)C(=C1C(Cl)Cl)Cl,0.6282142400741577 +Nc1ccc(cc1)c1ccc(cc1)Cl,0.6310125589370728 +[O-][N+](=O)c1ccc2c(c1)csn2,0.7740239500999451 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.04788896441459656 +COc1ccc(c(c1)OC)N.Cl,0.49282321333885193 +Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,0.5352669954299927 +Nc1ncnc2c1nc[nH]2,0.36539167165756226 +OC(=O)c1ccccc1C(=O)O,0.13874712586402893 +Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,0.60441654920578 +CCCCOc1ccc(cc1)CC(=O)NO,0.23713910579681396 +OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,0.8571267127990723 +COc1ccc(cc1N)[N+](=O)[O-],0.9437249898910522 +COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,0.7006751298904419 +[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],0.7670415043830872 +c1ccc2-c3ncsc3CCc2n1,0.5539060831069946 +O=CNc1ccccc1,0.2428334653377533 +OCCN(CCO)CCO,0.19064365327358246 +CC(C(=O)Nc1ccccc1)C,0.19972258806228638 +CCS(=O)(=O)c1cccnc1S(=O)(=O)N,0.26467961072921753 +CC1CCCC1,0.07626916468143463 +C[C@H](CBr)O,0.6458922624588013 +CN(CCN(c1ccccn1)Cc1ccccc1)C,0.20738916099071503 +OCCN(c1ccc2c(c1)cccc2)CCO,0.6564685106277466 +CC(OOC(C)(C)C)(C)C,0.21280090510845184 +C1CCCC2C(CC1)O2,0.4446871280670166 +OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,0.320596307516098 +N#Cc1ccccc1[N+](=O)[O-],0.5881624817848206 +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,0.7741954922676086 +O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,0.46831637620925903 +OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,0.5602100491523743 +OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,0.8313787579536438 +OC(CN=[N+]=[N-])CN=[N+]=[N-],0.6656858325004578 +CC[C@H](OS(=O)(=O)C)C,0.20679064095020294 +CCCCCCOC(=O)C=C,0.1516694277524948 +C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,0.3817364275455475 +CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,0.16847804188728333 +CCOC(=O)[C@@H](O)C,0.27134159207344055 +OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,0.9094797968864441 +ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],0.9502792358398438 +CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,0.33231908082962036 +O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,0.09427084028720856 +O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,0.10704182088375092 +NCCCl,0.8911444544792175 +COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,0.7099533081054688 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5134644508361816 +c1ccc(cc1)C(c1ccccc1)c1ccccc1,0.20234310626983643 +OC(=O)C(Oc1cccc2c1cccc2)C,0.32058635354042053 +O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,0.12187405675649643 +ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,0.16947299242019653 +OS(=O)(=O)O.Nc1ccc(c(c1)C)N,0.5743434429168701 +OC(=O)C(CCS(=O)(=N)C)N,0.09799104183912277 +CCNC(=O)NC(=O)/C(=N/OC)/C#N,0.4423084259033203 +O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,0.19188815355300903 +COC(=O)C1=C(C)C(OC1=O)C(C)C,0.15647561848163605 +CCC([N+](=O)[O-])CC,0.5333260893821716 +CCN(/C(=N/O)/C=O)N=O,0.8669420480728149 +CN(N=Nc1ccccc1)C,0.7037174105644226 +NC(=N)NC#N,0.5347772836685181 +OCc1c(CO)cnc(c1O)C,0.12376642227172852 +OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,0.8926237225532532 +CNC(=O)O/N=C(/C(=O)N(C)C)\SC,0.7095863223075867 +OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,0.49572187662124634 +COC(=O)C(Cl)Cl,0.805458664894104 +CC(Br)(C)C,0.02934965118765831 +[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,0.9485599398612976 +COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,0.22865507006645203 +C[n+]1c2ccccc2cc2c1cccc2.Cl,0.7922382354736328 +CCCCCC/C=C\CCCCCCOC(=O)C,0.1887180209159851 +OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,0.10294681787490845 +Cc1c2ccccc2cc2c1c1ccccc1cc2,0.8135350942611694 +CC(=O)Nc1snc2c1cccc2,0.4184585213661194 +Cc1ccccc1,0.16335931420326233 +CC(COC(=O)Cc1ccccc1)C,0.1780376136302948 +ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,0.5812231302261353 +OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.44566720724105835 +Fc1ccccc1c1ccccc1,0.20970658957958221 +CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,0.5757653117179871 +[O-][N+](=O)c1c(C)ccc2c1cccc2,0.8625786900520325 +Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],0.4446493685245514 +Clc1ccc(c(c1Cl)O)Cl,0.11491258442401886 +[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],0.8274270296096802 +c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,0.868002712726593 +CCCC[C@H](COC[C@H]1CO1)CC,0.6162274479866028 +Cc1ccc2c(n1)cccc2,0.34901827573776245 +Nc1nc2c(n1C)ccc1c2nccc1,0.8474552035331726 +CCCCOCC=O,0.4158986210823059 +CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,0.13996849954128265 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,0.488116592168808 +OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,0.14881634712219238 +O=Cc1ccc2-c1cc(ccc2C)C(=C)C,0.5865787267684937 +CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,0.36994996666908264 +c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,0.8802757263183594 +COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.8306311368942261 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,0.47384557127952576 +O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,0.1414157897233963 +OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,0.049042683094739914 +OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,0.952914834022522 +Clc1cccc(c1)C(F)(F)F,0.06858609616756439 +CCOC(=O)c1cccc2c1nccc2,0.5571607351303101 +O=C/C(=C\c1ccccc1)/C,0.3615937829017639 +Clc1ccc2c(c1)c(N)c1c(n2)cccc1,0.8893430829048157 +ClCCOC(=O)C=C,0.7231540679931641 +OCCN(C)C,0.16471584141254425 +N/N=c/1\sc2c(n1C)cccc2,0.6918535828590393 +O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,0.3971603512763977 +NCC1(C)CC(N)CC(C1)(C)C,0.10758105665445328 +O(C[C@@H]1OC1)CCOC[C@@H]1OC1,0.7118092179298401 +O=Cc1ccccc1,0.32976266741752625 +ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.21348758041858673 +CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,0.45004430413246155 +BrCC(CBr)Br,0.3624500632286072 +Fc1cccc2c1cccn2,0.269292414188385 +CCCCCCCCCCCCN(N=O)C,0.6076229810714722 +O1CCN(CC1)SSN1CCOCC1,0.45547419786453247 +O=NN(C(C(=O)C)OC(=O)C)C,0.8518602252006531 +COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,0.5847803354263306 +C=CCOc1ccccc1OCC(CNC(C)C)O,0.09732256829738617 +COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],0.4574315547943115 +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,0.9531478881835938 +OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,0.07184096425771713 +N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,0.46602195501327515 +C/C=N/N(C=O)C,0.8954383730888367 +c1cc(cc(c1)c1ccccc1)c1ccccc1,0.2706010639667511 +OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,0.8387120962142944 +OC(=O)CN=N#N,0.5244234800338745 +Oc1cccc2c1ccc1c2ccc2c1cccc2,0.7516964673995972 +CCC(=O)/C=C/C1C(=CCCC1(C)C)C,0.1039513573050499 +CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,0.9457356333732605 +Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.8366121053695679 +OC(=O)c1ccc(c(c1)N)C,0.27117401361465454 +CCOc1ccc(cc1)N(C(=O)C)O,0.4897679388523102 +[O-][N+](=O)NC(=N)N(N=O)CCCCC,0.7791701555252075 +[N-]=[N+]=NCC(C(=O)O)(N)C,0.5344422459602356 +CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6056492328643799 +c1ccc(cc1)CN1CCN=N1,0.6759433150291443 +CCCCN,0.20719508826732635 +CCN(C(=N)N[N+](=O)[O-])N=O,0.8447100520133972 +Cc1c(C)cccc1O,0.17404359579086304 +OC(=O)c1ccccc1O,0.0741221234202385 +CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,0.04738907888531685 +c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,0.37815061211586 +OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,0.0270928293466568 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.5724536776542664 +Nc1ccc2c(c1)c1ccccc1cc2,0.8935467600822449 +n1ccc(cc1)c1ccccn1,0.31008273363113403 +CCCCCCCC/C=C\CCCCCCCC(=O)OC,0.1802719533443451 +OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,0.4885551333427429 +OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,0.28301548957824707 +CC(CCCCCCCOC(=O)C(=C)C)C,0.08111913502216339 +O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,0.19307391345500946 +OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,0.3188707232475281 +NCCS,0.4690134525299072 +C[C@@H](c1ccccc1)Br,0.36184412240982056 +O=C(c1ccccc1N)OC/C=C/c1ccccc1,0.3977808952331543 +Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,0.8530680537223816 +[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,0.8185890913009644 +COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,0.8232511281967163 +Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6313165426254272 +O=NN(C(=O)O/N=C(\SC)/C)C,0.8571545481681824 +CC(=O)Nc1ccc(c(c1)N)C,0.4611227512359619 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.5492888689041138 +OC(=O)CCCC(=O)O,0.08764474093914032 +O=c1[nH]cnc2c1cccc2,0.24084511399269104 +N#Cc1ccccc1C#N,0.1868176907300949 +ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,0.25392651557922363 +Cc1ccc(cc1)C,0.11372485011816025 +CCSCC[C@@H](C(=O)O)N,0.3204275667667389 +Cc1ccc2c(c1C)c1ccccc1cc2,0.7484267950057983 +CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],0.08920443058013916 +C/C=C/c1ccc2c(c1)OCO2,0.5108034014701843 +OC(c1ccccc1)CN=N#N,0.7286325693130493 +BrCc1cccc2-c3c4c(-c12)cccc4ccc3,0.9502226114273071 +CC(CNCC(C)C)C,0.22364063560962677 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,0.9378256797790527 +Brc1cccc(c1)[N+](=O)[O-],0.6361913681030273 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.15780867636203766 +O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.9078214764595032 +CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,0.05962177366018295 +[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,0.912604033946991 +c1cc2Cc3c4c2c(c1)ccc4ccc3,0.5145036578178406 +O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,0.15985563397407532 +c1cc(OCC2CO2)c2c(c1)cns2,0.7496907114982605 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.15064050257205963 +[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,0.8666532635688782 +CC(=O)c1ccco1,0.2772541046142578 +OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.4273662567138672 +OC(=S)c1ccccc1,0.27454617619514465 +C[C@H]([C@@H](CCl)Br)Br,0.5936077237129211 +Clc1ccc(cc1)CC[C@@H]1OC1,0.7313257455825806 +Clc1cccc(c1)NC(=O)N(C)C,0.321642130613327 +O=NN(Cc1ccc(cc1)F)C,0.8104513883590698 +BrCC(=O)c1ccccc1,0.6404094099998474 +BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,0.6073826551437378 +NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,0.9700587391853333 +c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,0.35496845841407776 +COc1ccc2c(c1)C1CCCCC1C1C2O1,0.806489109992981 +NC(=O)NNC(=O)N,0.6326806545257568 +OCc1nc(N)nc(c1)C1CC1,0.37387722730636597 +Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,0.7638390064239502 +O=NN1C[C@H](C)C(=O)NC1=O,0.5373464226722717 +Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,0.2827226519584656 +Nc1cc([N+](=O)[O-])c(cc1C)N,0.8135173916816711 +O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,0.6911150217056274 +Nc1ccc(c(c1)[N+](=O)[O-])C,0.876641571521759 +c1cc2ccc3c4c2c(c1)ccc4ccc3,0.819340705871582 +CC(Br)C,0.1581372320652008 +CCOP(=O)(OCC)OCC,0.15800949931144714 +O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],0.5588201880455017 +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,0.8365405797958374 +O[C@@H]1COC(=C(C1=O)O)C,0.1709207445383072 +Nc1ccccc1O,0.37641996145248413 +O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,0.04379667714238167 +Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,0.6507078409194946 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,0.7638337016105652 +Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9850984811782837 +O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,0.3527013659477234 +CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,0.08130987733602524 +Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,0.7650197148323059 +CNc1ccc(cc1)N=Nc1ccc(cc1)NC,0.7261697053909302 +CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,0.460667222738266 +OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,0.8217471241950989 +c1ccc2c(c1)cc1c3c2cccc3C=C1,0.797559380531311 +c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.8485006093978882 +C1CC[C@@H]2[C@@H](C1)CCCC2,0.03354354947805405 +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,0.6239967942237854 +O=Cc1cccc(c1)Cl,0.35969457030296326 +COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.22980523109436035 +O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,0.42650270462036133 +Cc1ccc2-c3c([C@H](c2c1)C)cccc3,0.3936203420162201 +N#Cc1c(Cl)cccc1Cl,0.2165611982345581 +OC(=O)C[N+](C)(C)C,0.036168597638607025 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,0.488116592168808 +O=C(c1cccc2c1nccc2)OCc1ccccc1,0.30223560333251953 +Cc1ccncc1,0.2063167542219162 +COP(=O)(NC(=O)C)SC,0.5685413479804993 +Clc1ccc(c(c1)Cl)[N+](=O)[O-],0.5782796144485474 +[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,0.9564758539199829 +CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,0.5616382956504822 +ClCC1=C(Cl)C(=O)O[C@H]1O,0.5852879285812378 +OCCN(N=O)CCO,0.6295706033706665 +CCCN=NC(OO)(C)C,0.5523635745048523 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,0.3567937910556793 +CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,0.09962473064661026 +Brc1ccc2c(c1)C1OC1C1C2CCCC1,0.9015544652938843 +Cc1ccccc1OC[C@H]1CO1,0.7680476903915405 +CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.41430172324180603 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0863543450832367 +OCC(C(CO)O)O,0.2018853724002838 +BrCCCBr,0.34345611929893494 +C1OC(=O)C=C1,0.4366687834262848 +OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,0.11321304738521576 +N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,0.20507946610450745 +CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,0.4658966660499573 +O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,0.5568554401397705 +CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,0.179122656583786 +CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,0.09634480625391006 +NNc1scc(n1)c1ccc(cc1)N,0.8169568777084351 +c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,0.9548260569572449 +COc1cccc2c1nc1occc1c2OC,0.5772081613540649 +O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,0.16921068727970123 +CCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.7707324624061584 +CC(=C)C(=O)OC[C@@H](CBr)Br,0.28747057914733887 +C=CC=C,0.2858232855796814 +OC(=O)Cc1ccc(cc1)Cl,0.0908125564455986 +O=NN1CC[C@@H]([C@H](C1)Br)Br,0.9235892295837402 +Clc1cccc2c1oc1c2cccc1,0.49520474672317505 +CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,0.0888928771018982 +ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,0.9087464213371277 +OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,0.40617719292640686 +O=C/C(=C/c1ccccc1)/Br,0.5004803538322449 +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,0.036781225353479385 +COC(=O)N,0.6266153454780579 +OC/C=C(/CCC=C(C)C)\C,0.1643199324607849 +O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,0.1231381893157959 +O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,0.15747888386249542 +Fc1cc2cccnc2c2c1nccc2,0.47777122259140015 +ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,0.4718204438686371 +OC/C=C/c1ccccc1,0.452220618724823 +CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,0.06476620584726334 +CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,0.7369455099105835 +N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,0.6552709937095642 +O=Cc1ccc(cc1Cl)Cl,0.3012791574001312 +CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,0.4960915148258209 +Nc1cc(N)c(cc1N=Nc1ccccc1C)C,0.8342466354370117 +O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,0.13735300302505493 +[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,0.9606581926345825 +CCOc1ccc2c(c1)sc(n2)N,0.8318213224411011 +C1CCNC(=O)N1N=O,0.6729162335395813 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.029423046857118607 +COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,0.5980334877967834 +OCc1c2ccccc2c(c2c1cccc2)C,0.7045585513114929 +CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,0.10920543968677521 +BrCCSC[C@@H](C(=O)OC)NC(=O)C,0.5872231721878052 +COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,0.27719467878341675 +O=Cc1ccc(cc1)O,0.3108864724636078 +CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,0.07060134410858154 +[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,0.7775272130966187 +CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,0.09774626791477203 +O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,0.8667208552360535 +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,0.4039490818977356 +O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,0.07929469645023346 +CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,0.25125157833099365 +C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,0.03219995275139809 +C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,0.11910407245159149 +O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,0.6880698800086975 +OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.2312755137681961 +COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,0.7355749607086182 +O=C1CCCc2c1ccc1c2ccc2c1cccc2,0.7100893259048462 +BrCC1=C(Cl)C(=O)OC1,0.7963569164276123 +COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,0.6288888454437256 +[O-][N+](=O)c1nccn1C[C@H](COC)O,0.6819337010383606 +CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,0.24727916717529297 +O=CN(C(=O)N(C)C)C,0.5025376081466675 +Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.9318522214889526 +ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,0.28865113854408264 +OC(=O)[C@H](Br)Cl,0.7784372568130493 +OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.8232961893081665 +O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.27768102288246155 +C=Cc1ccc(cc1)[N+](=O)[O-],0.5879982113838196 +CCCC(=O)OCC,0.2531546950340271 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,0.9560345411300659 +ON(c1ccc(cc1)Cl)C(=O)C,0.47129788994789124 +[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9151718020439148 +N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,0.5377871990203857 +Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,0.23948852717876434 +c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,0.8818529844284058 +Clc1cc(Cl)nc(n1)N,0.3410951495170593 +C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,0.7063308954238892 +Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,0.6500528454780579 +O=C1C=CC(=O)c2c1cccc2,0.4356100559234619 +CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.6069250702857971 +CCC(C(=O)NC(=O)N)(CC)Br,0.2922232747077942 +[O-][N+](=O)CCC,0.5783418416976929 +OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,0.8108728528022766 +O=c1cn[nH]c(=O)[nH]1.OCCNCCO,0.26139354705810547 +CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,0.5216047167778015 +[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],0.9695526361465454 +ClC(=O)OCc1ccccc1,0.31487077474594116 +OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,0.9142261743545532 +Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.6303004026412964 +OC1=NS(=O)(=O)c2c1cccc2.[Na+],0.13040193915367126 +OC(=O)c1ccccc1Cl,0.07458005100488663 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,0.39250048995018005 +OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,0.31969693303108215 +Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,0.5576995015144348 +CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.6684356927871704 +ClCc1ccc(cc1)C,0.5430533289909363 +O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,0.1232716292142868 +NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.6657768487930298 +O=NN(CCCC(=O)c1cccnc1)C,0.45524293184280396 +OC(=O)c1ccccc1O.[Na+],0.0741221234202385 +[O-][N+](=O)c1ccc2c(c1)nc[nH]2,0.7447473406791687 +COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],0.7646549940109253 +Nc1ccc(c(c1)C(=O)O)O,0.30709853768348694 +c1ccc2c(c1)nccc2,0.5037615895271301 +Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.6549775004386902 +C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,0.3758727014064789 +CCCCCC(=O)N,0.21225714683532715 +Cc1cccc(c1)O,0.17708617448806763 +COc1nncc2c1cccn2,0.5706599354743958 +C/C=C/c1cccc(c1OC)OC,0.45706257224082947 +COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],0.5815285444259644 +OCCCCCl,0.5088897943496704 +NCCNCC,0.5664324760437012 +CCc1nccc(c1)C(=S)N,0.34386882185935974 +O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,0.451993465423584 +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,0.8682788014411926 +O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,0.5723217725753784 +Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,0.7873953580856323 +COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,0.4713059067726135 +O=Nc1ccc(cc1)Oc1ccccc1,0.7366737127304077 +Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,0.2017081081867218 +C1COC1=O,0.31150245666503906 +CCC(C)(C)C,0.023436006158590317 +CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,0.040994368493556976 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,0.8630372285842896 +CC1=CC(O)C2CC1C2(C)C,0.03913870081305504 +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,0.7609593868255615 +C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,0.17866964638233185 +NC(=O)Nc1nc2c([nH]1)cccc2,0.5521823167800903 +C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0.09581208229064941 +[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,0.9479196667671204 +CC1c2ccccc2-c2c1cc(C)c(c2)C,0.41890230774879456 +CC1=CC(=O)c2c(C1=O)cccc2O,0.45210012793540955 +[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,0.940287709236145 +COC1=CC(=O)C=CC1=O,0.4136672914028168 +O=CN(c1ccc(c(c1)Cl)Cl)O,0.5753757953643799 +Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,0.04774116352200508 +[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],0.48544663190841675 +COCCCN,0.3560526371002197 +COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,0.7038682699203491 +OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,0.06726475059986115 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,0.5617038011550903 +Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,0.31919190287590027 +Oc1cc(O)c2c(c1)oc(=O)cc2C,0.3161191940307617 +C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,0.6327201724052429 +OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,0.1042894572019577 +OC(=O)C(Cn1cncc1)N,0.12236356735229492 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.5481611490249634 +Clc1ccc(c(c1)N)N,0.6930673718452454 +Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,0.5614203214645386 +N/C(=N\OS(=O)(=O)O)/c1ccccc1,0.4992089867591858 +CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,0.8887447118759155 +Clc1ccc(c(c1)N)C,0.586326003074646 +Nc1cccc2-c3c(Cc12)cccc3,0.7193543314933777 +CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,0.2709154486656189 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.037115078419446945 +O=C1CCCN1C,0.46431389451026917 +CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,0.040092796087265015 +ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,0.632020890712738 +Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.8267790675163269 +Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,0.505132794380188 +Oc1cccc(c1)O,0.10715050995349884 +CSSC,0.1518421471118927 +Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,0.8064095377922058 +CCc1nn(c(c1Cl)C(=O)N)C,0.07427488267421722 +Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.2661888599395752 +COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,0.7843834757804871 +ClCc1cnc(nc1Cl)Cl,0.38571757078170776 +O=C/C=C/C(O)C,0.3653523027896881 +c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,0.8991338610649109 +O=C1NC(=O)c2c1cccc2,0.1188274621963501 +C/C=C\C=O,0.5382013320922852 +COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,0.22254511713981628 +Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,0.9126423597335815 +N#Cc1ccc(cc1)[C@]1(C)OC1,0.7803131341934204 +c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,0.8911833763122559 +O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.19159415364265442 +Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,0.8122994303703308 +Cc1ccc(c(c1)N)N,0.6320182681083679 +CCN(C(=O)c1cccc(c1)C)CC,0.41135573387145996 +COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,0.11421694606542587 +C[C@@H]1O[C@H]1c1ccccc1,0.5395365953445435 +O=Nc1ccc(cc1)c1ccccc1,0.7436395883560181 +Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,0.4041145443916321 +CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,0.2852485477924347 +CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,0.31412553787231445 +CC(Cc1nccs1)C,0.08323828876018524 +O=CC1=CC[C@H](CC1)C(=C)C,0.16889150440692902 +OC(=O)CS.[Na+],0.1416497528553009 +ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,0.09974495321512222 +OC(=O)C1CC1,0.3099871873855591 +CC(C(=O)OC)CN=N#N,0.8139464259147644 +Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7393673658370972 +CNc1ccc(cc1)O,0.3598083257675171 +O=P1(OCc2c(O1)cccc2)Oc1ccccc1,0.22407075762748718 +OCCCCN(N=O)CC,0.7989758253097534 +BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,0.34366509318351746 +NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.963594913482666 +NCCCN1CCN(CC1)CCCN,0.23792335391044617 +CCN(N(N=O)O)CC,0.8217272758483887 +c1ccc2c(c1)Sc1c(O2)cccc1,0.5028093457221985 +OCCN(C(=O)Nc1ccccc1)C,0.2571904957294464 +ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,0.5872632265090942 +[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,0.8366754651069641 +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,0.5796061754226685 +Nc1nc(N)c2c(n1)nc[nH]2,0.4922252595424652 +c1ccc[nH]1,0.24568477272987366 +CC(=O)OCc1ccc2c(c1)OCO2,0.41981402039527893 +c1ccc2c(c1)[nH]c1c2ccnc1,0.5576512217521667 +O=c1cc(n(n1c1ccccc1)C)C,0.4834384322166443 +Clc1ncccc1Cl,0.14268970489501953 +Cc1cc(N)cc(c1)N,0.45431795716285706 +Cl/C=C(\SCc1ccccc1)/Cl,0.6243756413459778 +CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,0.6975375413894653 +[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],0.9723688960075378 +OC(=O)[C@@H]1CSCN1,0.15156830847263336 +ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.626986026763916 +CCBr,0.20671911537647247 +CN(c1ccc(cc1)/N=N/c1cccnc1)C,0.7057235836982727 +[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,0.802248477935791 +CCC1(C)CO1,0.6204806566238403 +CC1=CC1,0.4497109055519104 +COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,0.8090945482254028 +Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.8531076312065125 +[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,0.6665583252906799 +Nc1ccc(cc1)C(=O)N,0.34836238622665405 +O=NN1CCCCCCCCCCCC1,0.7681258916854858 +CNC(=O)C1=NN=C([CH]1)Br,0.6605755090713501 +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,0.9673005938529968 +CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,0.9104477763175964 +C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,0.068597212433815 +NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.2372206747531891 +Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,0.8259652256965637 +CCN(CC)N,0.7038723826408386 +Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,0.31752151250839233 +Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,0.09302373230457306 +Cc1cc(C)cc(c1)O,0.09886552393436432 +ClC(=O)c1cccc(c1)[N+](=O)[O-],0.6135533452033997 +OCCc1ccc(cc1)[N+](=O)[O-],0.6599688529968262 +O=C1CC(=NN1c1ccccc1)C,0.5106590986251831 +C1CN1c1nc(nc(n1)N1CC1)N1CC1,0.5290576815605164 +Nc1ccc2c3c1-c1ccccc1-c3ccc2,0.8878220319747925 +Clc1cc(Cl)c(cc1Cl)Cl,0.06238491088151932 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,0.8597936630249023 +C1CCC=CC1,0.11383567005395889 +Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],0.9400185346603394 +CCCCCl,0.36370164155960083 +COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,0.3537203073501587 +CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.7650482058525085 +COP(=S)(OC)Cl,0.3201417326927185 +Clc1ccc2c(c1)cccn2,0.4365728497505188 +Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,0.40781283378601074 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.19346165657043457 +ClC=C(C)C,0.6496915817260742 +COc1ccc(cc1N)C,0.529477596282959 +ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,0.4185197949409485 +c1ccc(cc1)NN=Nc1ccccc1,0.7255058884620667 +O1CCN(CC1)Sc1nc2c(s1)cccc2,0.448460191488266 +CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,0.17436723411083221 +C=CC(=O)OCCCCOC(=O)C=C,0.20971903204917908 +ClCCCCN(COC(=O)C)N=O,0.9293400049209595 +Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.8617615699768066 +O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],0.9268425703048706 +CCc1ccccc1[N+](=O)[O-],0.6557401418685913 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.14355093240737915 +CCCCCCCCCC[C@@H]1OC1,0.601242184638977 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,0.6045013666152954 +ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.21348758041858673 +C/C=N\O,0.5459754467010498 +CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,0.6026540994644165 +CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.1799754798412323 +CNC,0.22712735831737518 +CN1CCC=C2C1CCc1c2nc(s1)N,0.6245402693748474 +OCC=C,0.22729019820690155 +C1CCC2C(C1)c1ccccc1C=C2,0.3517845869064331 +Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],0.8487087488174438 +[O-][N+](=O)c1ccnc2c1cccc2,0.7961834669113159 +O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,0.42983904480934143 +CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],0.19298210740089417 +CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0.1074826717376709 +Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.20381894707679749 +CC(=O)N1CNC(=O)N(C1=O)C(=O)C,0.21106286346912384 +CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,0.043412934988737106 +CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,0.8553457260131836 +Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.6610431671142578 +O=NN(Cc1cccc(c1)C)C,0.7813234925270081 +ONc1ccc(cc1C)C,0.44815048575401306 +ClCCOP(=O)(OCCCl)OCCCl,0.563027560710907 +OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,0.6425158977508545 +Clc1cccc2c1cccn2,0.34185630083084106 +COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,0.48138728737831116 +CCCC(=O)OCc1ccccc1[N+](=O)[O-],0.7099140882492065 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],0.9364059567451477 +O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.0251308586448431 +[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],0.7296380400657654 +CSCC(C(=O)O)NC(=O)C(SC)(C)C,0.10945896804332733 +BrCC(=C)Br,0.4514140188694 +CC(=C)C(=O)OC[C@H]1CO1,0.5435532927513123 +CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,0.13454535603523254 +C=CCc1ccccc1OCC(CNC(C)C)O,0.13496766984462738 +CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,0.5495132803916931 +[O-][N+](=O)c1ccc(c(c1)N)C,0.9147946238517761 +CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,0.20062601566314697 +OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,0.04104766249656677 +CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,0.16719572246074677 +CNC(=O)c1cccnc1S(=O)(=O)N,0.25398439168930054 +O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0.050746213644742966 +CC(=O)c1ccccc1,0.21556930243968964 +CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0.3587791323661804 +Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,0.8360334634780884 +Cc1ccc2c(c1)ccc(=O)o2,0.46736153960227966 +OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,0.2417902648448944 +NNc1nnc(c2c1cccc2)NN,0.8108728528022766 +CC(CC1NC(=O)CNC1=O)C,0.1173916608095169 +O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,0.40220221877098083 +Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],0.8611974716186523 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,0.5643640756607056 +OC(=O)c1c(N)cccc1N,0.2408183068037033 +Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,0.9438408017158508 +OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,0.348743736743927 +OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,0.4215000569820404 +C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,0.6135353446006775 +CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,0.06053351238369942 +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.21004155278205872 +OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.3407667577266693 +O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,0.11201856285333633 +c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,0.8204313516616821 +CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,0.4996231198310852 +Nc1sc2c(n1)c(Cl)ccc2,0.7065939903259277 +Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.5724536776542664 +CC[S@@](=O)CCSP(=O)(OC)OC,0.47041526436805725 +CCOC(=O)CBr,0.6925972104072571 +Fc1ccc2c(c1)cccn2,0.3183085322380066 +O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,0.5498937964439392 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.2282206267118454 +O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,0.3079816699028015 +CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,0.3212442100048065 +NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,0.9473811388015747 +O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,0.5331758260726929 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.09117178618907928 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.16067656874656677 +OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.8500980138778687 +O=C(Nc1ccccc1C)CC(=O)C,0.21342360973358154 +CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,0.7651013135910034 +Fc1cc2ccccc2c2c1cccn2,0.49489039182662964 +CCCCCCCCCCCCCO,0.11183192580938339 +C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,0.333904504776001 +CCCCCC(/C=C/C=O)O,0.3016163408756256 +[O-][N+](=O)NC(=N)N(N=O)CCCC,0.8388606905937195 +ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,0.3210374712944031 +Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.5533949732780457 +Fc1c(F)c(F)c(c(c1Cl)F)Cl,0.06544823944568634 +Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9338110089302063 +Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],0.9206717610359192 +ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,0.9726832509040833 +N#CC(N=NC(C#N)(C)C)(C)C,0.43372756242752075 +OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,0.6613113880157471 +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,0.46970564126968384 +OC(=O)CCCCCCCCC(=O)O,0.04955483600497246 +COc1cc2nc3cc(N)ccc3nc2cc1N,0.9573270082473755 +O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,0.41424351930618286 +[O-][n+]1cccc2c1cccc2,0.6357927322387695 +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],0.035302795469760895 +CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,0.3186589479446411 +COC(=O)c1oc(c(c1Cl)Cl)N,0.4092181324958801 +CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,0.4357985556125641 +OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,0.21771521866321564 +CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.5552743077278137 +CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,0.024149984121322632 +COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,0.8017171025276184 +CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,0.058255456387996674 +Nc1nc(NC2CC2)nc(n1)N,0.547846794128418 +NC(=S)N,0.4862223267555237 +ClCC(CCl)O,0.7039843797683716 +COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,0.38364261388778687 +NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.1263902187347412 +CCOc1ccc(cc1N)N,0.7521628141403198 +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,0.19135889410972595 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,0.16435888409614563 +COc1nccc(c1S(=O)(=O)N)C(F)(F)F,0.17497391998767853 +OCc1ccc(cc1)OC(=O)C,0.2226567268371582 +CC(N1C(=O)SCN(C1=O)c1ccccc1)C,0.11015595495700836 +O=NN(Cc1cccc(c1)OC)C,0.9150691032409668 +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,0.6370137929916382 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,0.718664824962616 +ONc1cc(C)ccc1C,0.4949442446231842 +CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,0.7946875691413879 +CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.6637125015258789 +CN(C=O)N,0.9208787083625793 +CCCCCCCC(=O)Nc1snc2c1cccc2,0.20975708961486816 +Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,0.32927650213241577 +Clc1ccc(cc1)c1nc2c(o1)cccc2,0.20320916175842285 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.8669086694717407 +ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,0.27582883834838867 +COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,0.29402926564216614 +c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,0.9267243146896362 +O=Cc1ccccc1Cl,0.2902778387069702 +CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,0.709682822227478 +CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,0.2679367959499359 +OCCCCCCC/C=C/C=C/C,0.2656432092189789 +[O-][N+](=O)c1cc(ccc1C)C(=O)O,0.5308823585510254 +CCCCCCCCC,0.08427544683218002 +c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,0.9418826103210449 +CN(NC(=O)CCC(=O)O)C,0.30782103538513184 +O1C[C@@H]1COc1ccccc1,0.7235118746757507 +CC(c1ccccc1)Br,0.36184412240982056 +CCCCCCCCCCCCCCCCCC1=NCCN1CCO,0.17855286598205566 +COc1nsc2c1cccc2[N+](=O)[O-],0.7836561799049377 +OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,0.3021603524684906 +O=c1ccc2c(o1)cccc2,0.32503193616867065 +O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,0.8908708691596985 +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,0.24532774090766907 +CCOc1ccccc1OCC1CNCCO1,0.2206559181213379 +OCCN(c1ccc(cc1)C)CCO,0.2672194838523865 +CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,0.6828117966651917 +Nc1ccc2-c3c(Cc2c1)cccc3,0.8160408139228821 +OC[C@@H](CCl)O,0.7607793807983398 +COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.8832453489303589 +O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,0.8144887089729309 +OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,0.11077137291431427 +N#Cc1cc(Br)c(c(c1)Br)O,0.2494085729122162 +Cc1ncc2c(n1)CCC2,0.17400607466697693 +NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,0.19856731593608856 +[N-]=[N+]=CC(=O)NCC(=O)NN,0.8534818887710571 +OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,0.06265202164649963 +Nc1nc(N)c2c(n1)[nH]cn2,0.4114615321159363 +ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,0.07077667117118835 +OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,0.17403143644332886 +O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],0.9599761962890625 +CCCCCOC(=O)C=C,0.15487106144428253 +OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,0.27575522661209106 +c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,0.9230284690856934 +O=CC1C=COC=C1,0.3798115849494934 +CCCCN(CCC(=O)OC)N=O,0.7744432687759399 +C1CC[C@@]2(CO1)CO2,0.29924672842025757 +CC(=O)Nc1ccc2c(c1)cccn2,0.5087707042694092 +Nc1cccc2c1snc2,0.6595991253852844 +C[C@H](C(=O)N)Br,0.7912064790725708 +[O-][n+]1ncc2c(c1)nccc2,0.6517243385314941 +CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,0.5441141128540039 +Clc1ccc(c(c1)[N+](=O)[O-])Cl,0.5475304126739502 +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,0.3180786073207855 +Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,0.8781805038452148 +O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,0.25508007407188416 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.0786566287279129 +[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,0.8755890727043152 +S=C(Nc1ccccc1)Nc1ccccc1,0.20852546393871307 +O=NN(C(=O)N)CC(=O)O,0.702488899230957 +CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],0.7031797170639038 +ClCc1ccc(cc1)F,0.43720778822898865 +O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9674583673477173 +O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,0.7825301289558411 +[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],0.82928866147995 +c1ccc(nc1)c1cccnc1,0.28787797689437866 +Cc1ncc[nH]1,0.1291685700416565 +OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,0.09725133329629898 +CNC(=O)Nc1ccc(cc1)C(C)C,0.20256133377552032 +Cc1ccc2c(c1)ccc1c2cccc1,0.8145574331283569 +CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,0.4342300295829773 +O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,0.07902456820011139 +CCOC(=O)CNC(=O)CBr,0.6677125096321106 +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.4101877212524414 +COc1cc(OC)c2c(c1)OC1C2C2OC2O1,0.6702558398246765 +CC(=O)CCOOCCC(=O)C,0.5399896502494812 +Nc1ccc(cc1)/C=C/c1ccccc1,0.698043704032898 +O=NN(c1ccncc1)C,0.5982345938682556 +[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],0.9666913747787476 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.12041498720645905 +BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],0.9189043045043945 +[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.6374468803405762 +CON(C(=O)Nc1ccc(cc1)Br)C,0.5466625094413757 +Nc1ccc2c(c1)nccc2,0.6908599138259888 +Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,0.3713507056236267 +O=c1oc2cccc3c2c2c1cccc2cc3,0.7551132440567017 +Clc1ccc(c(c1)N)[N+](=O)[O-],0.8178105354309082 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.1162429228425026 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,0.6636048555374146 +Nc1ccc(cc1)S(=O)(=O)N,0.29390937089920044 +Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.48897266387939453 +O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,0.22804959118366241 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.16942070424556732 +Brc1c2ccc3c(c2cc2c1cccc2)cccc3,0.8635085225105286 +Cc1cccc(c1)C,0.14028652012348175 +COC(=O)C1=C(C(OC1=O)C)c1ccccc1,0.1985861361026764 +CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,0.5821214318275452 +Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,0.7252820134162903 +N#CCc1ccccc1[N+](=O)[O-],0.6515569686889648 +COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9387347102165222 +n1ccc2c(c1)cnnc2,0.6140638589859009 +CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,0.32476791739463806 +CCc1cccc(c1N)C,0.47532111406326294 +ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,0.9095081090927124 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],0.8101300001144409 +C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,0.5120512247085571 +CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,0.542750358581543 +CCCCCCCCCCCC=C,0.05834542587399483 +Cc1ccc(cc1)Cc1ccccc1,0.19997069239616394 +C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,0.7213292121887207 +OC(=O)C1(N)CCCC1,0.11910207569599152 +C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,0.3399128317832947 +OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,0.5762735605239868 +OC(=O)c1cccc2c1OC(O2)(F)F,0.09253676980733871 +[O-][N+](=O)c1ccccc1c1ccccc1,0.7372797727584839 +COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,0.6206822395324707 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.32310110330581665 +BrC(=C)C=O,0.4985720217227936 +Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,0.23246994614601135 +ON=C1CCCCC1,0.3793296217918396 +[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,0.8994409441947937 +CCCCN(CCO)N=O,0.7623163461685181 +C/C(=C/COC(=O)C)/CCC=C(C)C,0.3788319528102875 +CCc1cccc(c1N)CC,0.34043532609939575 +O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,0.09855081886053085 +CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.5132282972335815 +CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,0.8994911909103394 +CC(CC(=O)Nc1snc2c1cccc2)C,0.2458622008562088 +FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,0.20503051578998566 +C[Si](O[Si](C)(C)C)(C)C,0.05999172851443291 +[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,0.836796760559082 +Oc1ccccc1/C=N/c1snc2c1cccc2,0.6308375597000122 +CCc1ccccc1N,0.44632095098495483 +OC(=O)c1ccc(o1)[N+](=O)[O-],0.6326054930686951 +CC(=O)N(c1ccc(c(c1)Cl)Cl)O,0.6180607080459595 +C[C@@H](c1ccccc1)N(C)C,0.21575304865837097 +OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,0.7753812074661255 +C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.8689753413200378 +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,0.5753454566001892 +OCCOc1cc(Cl)c(cc1Cl)Cl,0.3988268971443176 +CNC1Cc2cccc3c2c(C1)ccc3.Cl,0.45405831933021545 +BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.9581435322761536 +C=CC(=O)NC(CC(=O)C)(C)C,0.10051359236240387 +[O-][N+](=O)c1ccc(cc1)COc1ccccc1,0.7866966128349304 +NCCc1c[nH]cn1,0.20294196903705597 +O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,0.261862576007843 +C1CCOCO1,0.09122546017169952 +NNc1ccccc1[N+](=O)[O-],0.8848090171813965 +OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.24882087111473083 +C[C@]1(N)CC[C@H](CC1)C(N)(C)C,0.10768286138772964 +Cc1cc2ccccc2c(c1)C,0.48353147506713867 +CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,0.12732160091400146 +CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,0.38589632511138916 +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,0.4085805416107178 +Cc1n[nH]c(=O)[nH]c1=O,0.30953970551490784 +CCCCOC(=O)C,0.23872682452201843 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.5175818800926208 +CC[P@](=S)(Sc1ccccc1)OCC,0.08662788569927216 +Cc1cc(O)nc(n1)S,0.0711188092827797 +Oc1ccc2c(n1)ccc1c2nc(n1C)N,0.8099308013916016 +Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,0.6110783219337463 +Cc1ccccc1S(=O)(=O)N,0.273296594619751 +C/C(=C\C=O)/Cl,0.5576591491699219 +CCCCCC[C@@H]1OC1,0.7090819478034973 +[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,0.9112337231636047 +Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.4128032326698303 +CCCCSCCC(C(=O)O)N,0.26748019456863403 +O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,0.9612159729003906 +CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,0.206294447183609 +ClCc1ccccc1CCl,0.5849730968475342 +OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],0.23628416657447815 +Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.7143139243125916 +Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,0.42625898122787476 +c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,0.8789941072463989 +Oc1ccc2c(c1N)cccc2,0.7429655194282532 +CCN(S(=O)(=O)c1ccc(cc1)N)CC,0.5052025318145752 +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,0.8186637163162231 +COc1ccc(cc1)CC1OC1,0.6945466995239258 +CCC(=O)N(c1ccc(cc1)c1ccccc1)O,0.43532848358154297 +Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,0.7014747858047485 +C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],0.6850979328155518 +COc1c2ccccc2[n+](c2c1cco2)[O-],0.8670074343681335 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.2751941382884979 +CCCCC/C=C\C=C/C=O,0.5612164735794067 +CCN([N+](=NO)[O-])CC,0.9300047755241394 +Fc1cccc(n1)F,0.06631426513195038 +Clc1ccc(cc1)C[C@@H]1OC1,0.6641880869865417 +O=S1(=O)CCCCO1,0.1566382199525833 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.21736228466033936 +[O-][N+](=O)c1c2ccccc2cc2c1cccc2,0.8918754458427429 +O/N=C/C=N/O,0.6187225580215454 +NC(=O)c1ccc(cc1)[N+](=O)[O-],0.8384149670600891 +CC(C(C)(C)C)OP(=O)(Cl)C,0.19472864270210266 +Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,0.44031602144241333 +CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,0.5237600207328796 +CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,0.30076107382774353 +OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],0.6190568804740906 +O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0.43820691108703613 +Clc1ccc(c(n1)C(=O)O)Cl,0.05942423269152641 +O=C1CCCCCCCCCCCC(=O)OCCO1,0.37992918491363525 +Fc1ccc2c(c1)sc(n2)C(=O)C,0.4495750367641449 +Fc1ccc2-c3c(C(c2c1)C)cccc3,0.33676645159721375 +OCNC(=O)CCl,0.7197732925415039 +C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.23889970779418945 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0.1456267535686493 +Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,0.7836507558822632 +[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,0.9648186564445496 +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,0.23385171592235565 +OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,0.921849250793457 +[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9600028991699219 +ONC(=O)c1ccc(c(c1)O)O,0.5085391402244568 +NC(=O)c1ccccc1C(F)(F)F,0.2282506227493286 +Cc1ccc(c2c1cccc2)C,0.56269371509552 +O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,0.3004970848560333 +O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,0.34518328309059143 +N#CCCNCCC#N,0.49813348054885864 +Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,0.5353965759277344 +c1ccc2c(n1)c1CCC3C(c1cc2)O3,0.9195451736450195 +CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,0.09850490838289261 +Clc1ccc2c(c1)c1ccccc1o2,0.6605592966079712 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,0.7084661722183228 +OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,0.23274901509284973 +c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,0.9196209907531738 +OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,0.425478458404541 +c1ccco1,0.3505306839942932 +C=CC(=O)OCC(C)(C)C,0.21496149897575378 +COCC(=O)O,0.20699064433574677 +CCCCOc1ccc(cc1)N=O,0.7028695344924927 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.11947192251682281 +O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,0.24083276093006134 +NNC(=O)CNc1ccc2c(c1)cccc2,0.8254206776618958 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.22475095093250275 +O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],0.1493166834115982 +COC(=O)c1ccc(cc1)CN(N=O)C,0.8073775172233582 +Nc1cccc(n1)N,0.28931936621665955 +O=C=Nc1ccc(cc1)N=C=O,0.41699185967445374 +ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,0.9201863408088684 +OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.8103419542312622 +ClCCN(c1ccc2c(c1)cccc2)CCCl,0.9217338562011719 +COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,0.5031028985977173 +OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,0.7172735929489136 +NCCN1CCNCC1,0.4366661608219147 +Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,0.8026156425476074 +O=NN1CCN(CC1)C,0.6468939781188965 +c1ccc2c(c1)cc(cc2)[C@@H]1CO1,0.9518033862113953 +[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,0.6431028246879578 +C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,0.1623089760541916 +OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,0.9429997205734253 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.893897533416748 +Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,0.3965432047843933 +c1cnc2c(c1)ccc1c2cccn1,0.7902620434761047 +BrCCC(Br)Br,0.5322695970535278 +CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,0.42407840490341187 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,0.8056010007858276 +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,0.7988358736038208 +Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,0.6213651299476624 +CC([N+](=O)[O-])C,0.7338162660598755 +NCCCNCCCCN(N(N=O)O)CCCN,0.8167741894721985 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.30880147218704224 +O=C1C=CC(=O)C1(Cl)Cl,0.4222434461116791 +Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,0.17486266791820526 +C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,0.078484445810318 +COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,0.4053459167480469 +c1ccc2c(c1)c(OCC1CO1)ns2,0.7590609192848206 +O=C(C1OC1)NCc1ccccc1,0.699257493019104 +c1ccc2c(c1)occ2,0.5099073648452759 +CNC(=O)ON(C(=O)NC)C(=O)C,0.5970717668533325 +Nc1ccc2-c3c(Cc2c1)cc(cc3)N,0.7337278723716736 +Cc1ccc(cc1)Br,0.3034411072731018 +Nc1[nH]nc(n1)N,0.3084680736064911 +O=C/C(=C/c1ccccc1)/C,0.3778660297393799 +O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,0.4271489977836609 +CN[C@H](Cc1ccccc1)C,0.15451887249946594 +Cc1c[nH]cn1,0.2898848056793213 +O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,0.5640546083450317 +Cc1ccccc1N=Nc1ccc(cc1)N(C)C,0.8572874069213867 +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,0.8263313174247742 +CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,0.2756125330924988 +[N-]=[N+]=C1C=NC(=O)NC1=O,0.44566887617111206 +c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,0.9063666462898254 +CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,0.7806675434112549 +O=NN1CCCCC1,0.5716812014579773 +Oc1cc(=O)[nH]c(n1)N,0.3410707116127014 +CCCCOC[C@H]1CO1,0.692572295665741 +O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.12234922498464584 +COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,0.7343161106109619 +C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,0.1521516740322113 +O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,0.2923136055469513 +Nc1ccccc1S(=O)(=O)O,0.10017342865467072 +C=CCOC(=O)CC(C)C,0.1544623076915741 +Nc1nc(N)nc(n1)N,0.46575289964675903 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.30037206411361694 +Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,0.603825032711029 +Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,0.08821059763431549 +Cc1ccc(cc1)C(C)(C)C,0.053868841379880905 +Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.8572874069213867 +CC(=C)C1CO1,0.7029861211776733 +ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,0.4605743885040283 +[O-][N+](=O)c1ccccc1C(=O)O,0.51505446434021 +CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,0.029273003339767456 +Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,0.9223867654800415 +BrCC1=C(Br)C(=O)OC1,0.8680211901664734 +[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],0.9801968336105347 +O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],0.6139578819274902 +OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.10971260070800781 +COc1ccccc1c1ccccc1,0.34741756319999695 +CC1=CC[C@@H](CC1)C(=C)C,0.030146006494760513 +ClC(C(=O)O)Cl,0.6252410411834717 +O=Nc1cccc(c1)c1ccccc1,0.7089738249778748 +Cc1cc2cccnc2c(c1)C(=O)O,0.19359128177165985 +COc1ccc(cc1)CC[C@@H]1OC1,0.7679997086524963 +OC(=O)CCc1c[nH]c2c1cccc2,0.16085410118103027 +O=NN1CN2CN(C1)CN(C2)N=O,0.7255151271820068 +O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,0.4891805052757263 +O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,0.2566526234149933 +COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,0.7047713994979858 +Brc1cccc2c1cc1ccc3c(c1c2)cccc3,0.8617528080940247 +COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,0.2931322455406189 +CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,0.15047694742679596 +[N-]=[N+]=NCc1ccccc1,0.8329987525939941 +c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,0.9734743237495422 +CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,0.7784009575843811 +Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,0.3609922528266907 +OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,0.31228452920913696 +O=C1C=C/C(=N/C(=O)C)/C=C1,0.679898738861084 +CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,0.731833815574646 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18042661249637604 +c1ccc2c(c1)c(OCC1CO1)ccc2,0.9118492007255554 +Nc1ccc(cc1)[N+](=O)[O-],0.8244878053665161 +CNc1ccc2c(c1N)cccn2,0.8345590829849243 +COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,0.3542504906654358 +NCCC#N,0.43685778975486755 +COc1ccc(cc1)N=O,0.7809257507324219 +Cc1ccc(cc1)C[C@@H]1OC1,0.6302809119224548 +OC(=O)CCC(=O)O,0.08833231776952744 +OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,0.668627142906189 +CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,0.7747774720191956 +OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,0.7281563878059387 +O=NN1CC[C@H](C1)O,0.8419097065925598 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.7225956916809082 +COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,0.6764975786209106 +N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.08845216035842896 +CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.08520587533712387 +O=C(C(Br)(C)C)NCc1ccccc1,0.20151083171367645 +CC1=CC(C)(C)Nc2c1cccc2,0.2291053831577301 +O=C(C(C)C)Nc1snc2c1cccc2,0.4802452027797699 +O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,0.9104690551757812 +O=C1C=C(C)C(=O)C(=C1)C,0.41873008012771606 +[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,0.9427310824394226 +[O-][N+](=O)N(C(=N)NN=O)CCC,0.8293532133102417 +CC(=O)c1ccc2c(c1)cccc2,0.8151403665542603 +CCCCOC(=O)C(=C)C,0.2626485228538513 +CC/C=C/1\OC(=O)c2c1cccc2,0.2850708067417145 +Clc1ccc(c(c1)C)N,0.7558131217956543 +Oc1ccc2c(c1)nc([nH]2)N,0.2859609127044678 +COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.8757769465446472 +NC(=O)C1CO1,0.8610413670539856 +ClCC(=O)c1ccccc1,0.6792277097702026 +OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,0.16009916365146637 +O=CC(=C(Cl)Cl)Cl,0.5189405083656311 +CC(COC(=O)C(=C)C)O,0.28998884558677673 +CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0.01870775781571865 +CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,0.4860852360725403 +CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,0.8496753573417664 +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,0.4710293412208557 +COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,0.40980997681617737 +Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8518082499504089 +CNC(=O)CSP(=O)(OC)OC,0.5211713314056396 +[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],0.6345974802970886 +ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,0.6335464715957642 +COc1cc(Cl)c(cc1Cl)OC,0.20682084560394287 +CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,0.1352444440126419 +COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,0.5287593603134155 +N#Cc1ccccc1C,0.355064332485199 +[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,0.8097870945930481 +COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,0.27604228258132935 +Oc1cccc2c1OC(C2)(C)C,0.09613613039255142 +[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,0.881508469581604 +O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,0.7613995671272278 +CC(=O)Nc1ccccc1C,0.28413158655166626 +CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,0.1000509038567543 +CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,0.2652316093444824 +OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,0.8058999180793762 +CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,0.43922415375709534 +CC(c1cc(ccc1N)c1ccccc1)C,0.5679047107696533 +OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,0.2361379861831665 +CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,0.21278199553489685 +O=C1c2ccccc2C(=O)c2c1cccc2,0.634175181388855 +CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,0.46127161383628845 +[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,0.688310444355011 +CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,0.40669241547584534 +CCn1c(N)nc2c1ccc1c2cccn1,0.8832584619522095 +CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,0.12842071056365967 +O=CCC=O,0.5176025629043579 +BrC(C1=C(Cl)C(=O)OC1O)Br,0.7815648913383484 +C=C1CC[C@H]2C[C@@H]1C2(C)C,0.020577434450387955 +Oc1cccc(c1)[N+](=O)[O-],0.691158652305603 +C=CCNCC=C,0.3698251247406006 +CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,0.014422168023884296 +[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.6618658304214478 +N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.34476137161254883 +OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,0.2353852242231369 +ClCCOC/C(=C\Cl)/Cl,0.8132594227790833 +OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],0.1457512378692627 +Oc1c2ccccc2nc2c1cccc2,0.5382997989654541 +CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,0.10145974159240723 +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,0.8222869634628296 +Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,0.18340304493904114 +CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0.0588526725769043 +N1C(=O)C(=N#N)C=NC1=O,0.5855203866958618 +Clc1nncc2c1ccnc2,0.5670390725135803 +COc1nsc2c1ccc(c2)N,0.86255943775177 +O=C1CCCC=C1,0.2787235677242279 +COc1nsc2c1cc(N)cc2,0.7417386174201965 +CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],0.7339817881584167 +ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,0.9668318033218384 +Clc1nncc2c1cncc2,0.5121931433677673 +Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.4308496415615082 +Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,0.8539706468582153 +[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,0.8349583745002747 +N/N=C/1\N=NC=C2[C@H]1C=CC=C2,0.9195523262023926 +NS(=O)(=O)c1cccc2c1nccc2,0.33816346526145935 +OCc1ccc(cc1)C,0.2950272262096405 +ONc1ccc(cc1C(C)(C)C)c1ccccc1,0.28637319803237915 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.10978695005178452 +C[C@@H]1CCC(=C(C)C)C(=O)C1,0.10590870678424835 +C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,0.6850979328155518 +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,0.7421960234642029 +N#CC1(O)CCCCC1,0.04614384099841118 +Oc1ccccc1,0.14447247982025146 +COc1ccc2c(c1)ccc(c2)CCC(=O)C,0.627769947052002 +c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,0.8741996884346008 +COc1ccc(c(c1)OC)N,0.5688524842262268 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,0.7975698709487915 +OC(=O)c1ccccc1.[Na+],0.08362428843975067 +Cn1cnc(c1c1ccccc1)[N+](=O)[O-],0.6104670166969299 +CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,0.7622261047363281 +CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.7342455983161926 +COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,0.40698179602622986 +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,0.8201236724853516 +Cc1ccc(cc1)N(C(=O)C)O,0.6261076927185059 +COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,0.9234517812728882 +CCC#N,0.30025339126586914 +O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.6728124022483826 +CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,0.9334918856620789 +CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.287058025598526 +Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.8919559717178345 +O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.09755468368530273 +CCOc1nc(NC)nc(n1)N,0.30222344398498535 +CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,0.08797385543584824 +OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,0.10997065156698227 +NC(=S(=O)=O)N,0.7040745615959167 +N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,0.2846756875514984 +OC(=O)Cc1cccc(c1)[N+](=O)[O-],0.4068947434425354 +Ic1cc2cccnc2c(c1)C(=O)O,0.16396746039390564 +C=Cc1ccccc1C=C,0.08270283788442612 +CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,0.23943042755126953 +OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,0.7755872011184692 +CCCCCCCC/C=C/CCCCCCCC(=O)O,0.02637004293501377 +CN(C(=O)c1cccnc1S(=O)(=O)N)C,0.3963889479637146 +ClCC(C(=C)Cl)Cl,0.4386924207210541 +O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,0.8324486017227173 +On1nnc2c1cccc2.O,0.5787749886512756 +NC(=O)CNC(=O)C=N#N,0.9365484118461609 +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,0.06231517344713211 +OC1c2cc3ccccc3c3c2c2c1cccc2cc3,0.7199472188949585 +[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,0.937750518321991 +CCOC(=O)C,0.31406310200691223 +OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,0.7782098054885864 +Clc1ccc(c(c1)C(=O)O)O,0.15744487941265106 +Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.7354405522346497 +Nc1nc(nc(n1)Cl)NC(C)(C)C,0.12499743700027466 +CCN([N+](=O)[O-])CCO[N+](=O)[O-],0.9288031458854675 +[O-][N+](=O)c1ccc2c(c1C)cccc2,0.9506272077560425 +[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],0.681147038936615 +ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,0.8870056867599487 +O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,0.7399311065673828 +COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,0.6698721647262573 +O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,0.8134838342666626 +Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.6054109334945679 +CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,0.18786214292049408 +COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,0.12315987050533295 +CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,0.8638838529586792 +CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,0.6764792203903198 +CCCCCCC[C@@H]1CCC(=O)O1,0.22469420731067657 +CCNC(=S)NCC,0.26423168182373047 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.542951226234436 +O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,0.2118607461452484 +OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.46637773513793945 +OCC1=CCN2[C@H]1[C@H](O)CC2,0.3793484568595886 +COc1cc(C=C)ccc1O,0.26473933458328247 +CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,0.15154890716075897 +Brc1ccccc1c1ccccc1,0.3998571038246155 +O=CCC(CCC=C(C)C)C,0.20350602269172668 +CCCCCCCCC=C,0.05394096300005913 +Clc1cccc(c1)Br,0.2165105789899826 +Cc1ccc(c(c1)O)O,0.27421826124191284 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.26658493280410767 +O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,0.8308809995651245 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.6842391490936279 +CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,0.2744080722332001 +C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,0.02905169501900673 +CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,0.2962081730365753 +[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,0.41480106115341187 +Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,0.14148464798927307 +Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,0.5276995301246643 +O=NN1CCNC1=O,0.8411146402359009 +Oc1nc2c(C)cccc2nc1O,0.5028352737426758 +O=NC([N+](=O)[O-])(C)C,0.8852623105049133 +Cc1cc(C)cc(c1)C,0.10275955498218536 +Clc1cc(Cl)c(c(c1Cl)O)Cl,0.10591393709182739 +OCCOCC,0.3001255989074707 +CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.6790598630905151 +N1CC1,0.7494188547134399 +OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,0.6950327157974243 +Oc1ccc(c2c1c(O)c1ccccc1c2O)O,0.6879103183746338 +Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,0.4002348482608795 +COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,0.8994911909103394 +CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0.6147462129592896 +OS(=O)(=O)ONNCCc1ccccc1,0.16687236726284027 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.1808549463748932 +BrCCC(=O)N1CCN(CC1)C(=O)CCBr,0.7015267610549927 +CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,0.5483590364456177 +OCCc1c[nH]c2c1cccc2CC,0.3846431374549866 +O=NN1C[C@H](C)N([C@@H](C1)C)N=O,0.7254284620285034 +Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,0.5637890100479126 +OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,0.7229202389717102 +CCOCCOCC,0.23781006038188934 +O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,0.09168978035449982 +C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,0.6677498817443848 +COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.5771757364273071 +O=C/C=C\c1ccco1,0.5539875030517578 +FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,0.5780401229858398 +OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,0.03911310434341431 +Oc1ccnc2c1cccc2,0.2632924020290375 +C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,0.10484234988689423 +CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,0.6352499723434448 +OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,0.1539369821548462 +COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.5554069876670837 +c1ccc(cc1)c1ccc(cc1)c1ccccc1,0.3074377179145813 +CNc1snc2c1cccc2,0.6482909917831421 +BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9608924984931946 +CC(c1ccc(cc1)NC(=O)N)C,0.3108428120613098 +O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,0.8107442855834961 +O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,0.25493040680885315 +CC(=C)C=O,0.4977625906467438 +O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,0.11582891643047333 +NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,0.8548572659492493 +CC(CCOC(=O)C)C,0.23909994959831238 +CCCCN(CCCC(=O)O)N=O,0.49205389618873596 +c1ncc[nH]1,0.3329147696495056 +[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,0.8646930456161499 +CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,0.10117463767528534 +CC(=CC1C(C1(C)C)C(=O)O)C,0.12910673022270203 +OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,0.36142033338546753 +CCN1CCNC(=O)C1=O,0.3334520161151886 +[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,0.7482448816299438 +[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,0.6543059349060059 +[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,0.963294506072998 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,0.8631110191345215 +COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.5335965156555176 +Cc1cc(O)c(c(=O)o1)C(=O)C,0.1986493170261383 +OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,0.37913528084754944 +CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,0.8144981265068054 +CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,0.15492062270641327 +[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,0.9583576917648315 +[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],0.9672239422798157 +[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],0.904496967792511 +Oc1ncnc(n1)O,0.09824441373348236 +Brc1c(C)c(Br)c(c(c1Br)Br)Br,0.13133952021598816 +COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,0.5031028985977173 +BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,0.3924228250980377 +BrC(C(=O)O)Br,0.5573762059211731 +CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,0.4357845187187195 +C1CC[C@H]2[C@@H](C1)O2,0.45715802907943726 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.8632013201713562 +CC(Cl)(Cl)C,0.028269220143556595 +Nc1cccc2c1nc1cccc(c1n2)N,0.8651092648506165 +CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,0.16721636056900024 +O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,0.17146988213062286 +[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],0.9432300329208374 +C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,0.37218430638313293 +[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,0.9498921632766724 +ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,0.9276607632637024 +OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,0.3658910393714905 +CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,0.7779994606971741 +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],0.9194892048835754 +N#C/C=C/C#N,0.4403344988822937 +[O-][N+](=O)c1ccccc1[N+](=O)[O-],0.6879346370697021 +Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9118849635124207 +OC1COC(=C(C1=O)O)C,0.19120773673057556 +OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],0.5355685949325562 +C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,0.6505283117294312 +[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,0.9312484860420227 +O=CC(=O)C,0.6713464856147766 +Oc1cnnc(n1)O,0.12510159611701965 +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,0.07221026718616486 +COc1nsc2c1ccc(c2)[N+](=O)[O-],0.8902451395988464 +O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],0.9258673787117004 +Nc1ncnc2c1cnn2CC(CN=N#N)O,0.8243800401687622 +CCCC(=O)c1cc(O)c(cc1O)O,0.2814217507839203 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.05033304542303085 +OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],0.8245401382446289 +OC(=O)c1cccnc1,0.05685843899846077 +Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,0.7914108037948608 +ON1C(=O)CCC1=O,0.32825756072998047 +OS(=O)(=O)O.OC[P+](CO)(CO)CO,0.17435626685619354 +CC1CCN(CC1)N=O,0.5171739459037781 +CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,0.11623356491327286 +CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,0.06213017553091049 +CCCCCCCC1CCC(=O)O1,0.22469420731067657 +OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.8417686223983765 +OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,0.10507623851299286 +O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,0.6186250448226929 +N#C/C(=C\c1ccco1)/C(=O)OC,0.4688933789730072 +O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,0.8298773765563965 +CCCCOC(=O)c1ccccc1N,0.2939396798610687 +Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,0.9249274134635925 +CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,0.06668408960103989 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],0.15044526755809784 +COCCOC,0.27826127409935 +Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.9224244952201843 +Clc1ccc(cc1)Cl,0.13081510365009308 +Cc1c[nH]c(=S)[nH]c1=O,0.436303049325943 +O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,0.12324663251638412 +CCOC(=O)CCl,0.7584773302078247 +O=C(C(=C)C)OCCOC(=O)C(=C)C,0.43008455634117126 +Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,0.2653406262397766 +N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,0.029750192537903786 +COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,0.331164687871933 +Clc1ccc(c(c1)C)O,0.3750350773334503 +CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,0.1282843053340912 +N#N=NCCC(C(=O)O)N,0.7682713270187378 +NCCN,0.5563867688179016 +C[C@H]([C@H](O)C)O,0.15841665863990784 +O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],0.8433828353881836 +CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,0.23096594214439392 +O=C(C(Br)C)NC(C)(C)C,0.4674101769924164 +NCCNCCN,0.6176952123641968 +CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,0.6820963025093079 +Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.8665392994880676 +COCC(=O)Nc1c(C)cccc1C,0.37720054388046265 +CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,0.6369763612747192 +C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,0.3399128317832947 +CC(=O)Nc1ccccc1,0.14124295115470886 +Clc1ccc2c(c1)nc(n2C)N,0.6604823470115662 +COS(=O)(=O)C(F)(F)F,0.18990866839885712 +CC(=O)OCN=[N+](C)[O-],0.8301057815551758 +NC(C(=O)O)CSC(C(Cl)Cl)(F)F,0.36165013909339905 +Oc1ccc(cc1)O,0.17108377814292908 +O=c1[nH][nH]c(=O)c2c1cccc2,0.28741365671157837 +CNC(=O)Oc1cc2ccccc2c2c1cccc2,0.7757953405380249 +Nc1ccc(cc1)CCc1ccc(cc1)N,0.35993820428848267 +Nc1cccc2c1c(N)c1c(n2)cccc1,0.8382408022880554 +S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,0.5640817880630493 +CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,0.1535274088382721 +OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,0.25812336802482605 +Nc1cn[nH]c(=O)c1Cl,0.6293667554855347 +CC(F)(F)F,0.03382302448153496 +COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,0.6310803890228271 +Nc1ccc2c(c1)nc1c(c2)cccc1,0.8772417306900024 +Oc1cccc(c1C)O,0.17346936464309692 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,0.6234509348869324 +COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,0.10243634879589081 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,0.9733701944351196 +C([C@@H]1OC1)Cc1ccccc1,0.8071020841598511 +CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,0.5375811457633972 +CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,0.2635026276111603 +C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,0.32285749912261963 +CCCCOC(=O)/C=C\C(=O)OCCCC,0.2839620113372803 +OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,0.7622492909431458 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,0.38535258173942566 +[O-][N+](=O)c1cnc(s1)N,0.8969484567642212 +[O-][N+](=O)c1ccc(o1)CNCCO,0.6967469453811646 +CCCOC(=O)C(=C)C,0.3358919024467468 +BrCc1ccccc1CBr,0.722823977470398 +Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.9258757829666138 +COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,0.7236008644104004 +OC(=O)CC[C@@H](C(=O)O)N.[Na+],0.2922910451889038 +NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],0.9228296279907227 +C=CC(=O)OCCOC(=O)C=C,0.35634878277778625 +Clc1ccc(cc1)C(=O)Cl,0.1873668134212494 +CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,0.06503255665302277 +[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,0.8907408714294434 +O=Cc1cccnc1,0.19461387395858765 +CNc1nc2c(n1C)ccc1c2cccn1,0.7820030450820923 +COC(=O)c1ccc(cc1)C,0.35709479451179504 +OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.043384186923503876 +O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,0.3260195851325989 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,0.6372408866882324 +CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,0.12327084690332413 +c1ccc2c(c1)[nH]cn2,0.4020262658596039 +Oc1cccc(c1)N(C)C,0.24933521449565887 +ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8486670255661011 +CCCCCCCCCCCCCCCCCCO,0.09036894142627716 +OCCN(C(C)(C)C)CCO,0.096167653799057 +O=NN(c1ncn(c1C(=O)NC)C)C,0.637511134147644 +COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,0.45329922437667847 +ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,0.9619388580322266 +C[Si](N[Si](C)(C)C)(C)C,0.08682657778263092 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,0.05970621854066849 +COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,0.04996528476476669 +Fc1cccc2c1c1cccnc1cc2,0.5843695402145386 +CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,0.023564349859952927 +Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,0.7034512758255005 +CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0.16527266800403595 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6500503420829773 +O1CCOCCOCCOCCOCC1,0.3905315101146698 +CCCCCCCCCCCCCl,0.3455049395561218 +OC1C2OC2c2c(C1O)cccn2,0.38902562856674194 +OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,0.8563828468322754 +Oc1cc(O)cc(c1)O,0.17348182201385498 +Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,0.6281980276107788 +O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,0.38452571630477905 +S(Cc1ccccc1)Cc1ccccc1,0.45223313570022583 +CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,0.2875893712043762 +c1ccc(cc1)N/N=N/c1ccccc1,0.7080318331718445 +O=C/C=C/C=O,0.47001346945762634 +CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,0.050391435623168945 +COc1cc(CCC(=O)C)ccc1O,0.2289958894252777 +O1C[C@H]1c1ccc(cc1)c1ccccc1,0.8047741055488586 +CCNc1nc(O)nc(n1)NC(C)(C)C,0.050253432244062424 +Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,0.5296916961669922 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.17402274906635284 +CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],0.6981688141822815 +COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],0.6668121218681335 +ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.7040570378303528 +Clc1ccc(cc1)S(=O)(=O)C,0.2052232325077057 +CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0.1368408054113388 +OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,0.4657406806945801 +CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,0.2395419180393219 +COCC12OOC2(C)c2c(O1)cccc2,0.2784401774406433 +Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],0.7934794425964355 +CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,0.7848048806190491 +COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],0.9300935864448547 +c1ccc2c(c1)ccc1c2c2CCCc2cc1,0.7377752065658569 +Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.9422956705093384 +CN(CCN(C)C)C,0.16205592453479767 +O=Cc1c(Cl)cccc1Cl,0.31390580534935 +O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,0.5371828079223633 +OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,0.09491007775068283 +ClC(C(=O)C(Cl)Cl)Cl,0.7807084918022156 +O=CCCCC=O,0.42078059911727905 +CSC(=O)c1cccc2c1snn2,0.5705838203430176 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.33243706822395325 +COc1nc(NC(=O)N)nc(c1)OC,0.27742713689804077 +O=C(Nc1c(C)cccc1C)CN1CCCC1=O,0.36585909128189087 +[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,0.9867116212844849 +Cn1cnc2c1ccc1c2cccn1,0.9180801510810852 +C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,0.07184720784425735 +CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.14142641425132751 +OCCN(C(=O)N)N=O,0.747000515460968 +CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,0.09058095514774323 +[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,0.9678719639778137 +BrCC(=O)c1cccc(c1)OC,0.6375863552093506 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.26620233058929443 +Oc1cc2ccc3c4c2c(n1)ccc4ccc3,0.6824772357940674 +CC(CCNc1snc2c1cccc2)C,0.42609167098999023 +CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],0.813488781452179 +O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,0.1442515254020691 +Nc1ccc2c(c1)cns2,0.7070932388305664 +BrCc1cccc(c1)CBr,0.6370407342910767 +CN1CN(C)CSC1=S,0.2122115194797516 +Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],0.1986493170261383 +ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,0.8299237489700317 +OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,0.506815493106842 +n1sc2c(c1)cc(cc2)OC[C@H]1CO1,0.8183743357658386 +CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,0.10844075679779053 +COCCO,0.20402094721794128 +CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,0.2048076093196869 +Cc1ccc(cc1C)S(=O)(=O)O,0.11709527671337128 +C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,0.19211611151695251 +COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],0.09158305823802948 +CC(C1=CC(=O)C(=CC1=O)C)C,0.3184880018234253 +CC(S)C,0.13217051327228546 +Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,0.36482545733451843 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],0.9546557664871216 +COC(=O)C1=CCCN(C1)N=O,0.7851830720901489 +c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,0.9667719602584839 +O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,0.13262072205543518 +OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,0.8868299722671509 +Nc1ccccc1,0.4479306638240814 +COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,0.58277428150177 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.4118441045284271 +C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,0.2072443664073944 +C[C@@H](c1ccccc1)CCc1ccccc1,0.2095165252685547 +Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,0.3069544732570648 +O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,0.18477602303028107 +Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,0.8454721570014954 +CC(=O)OCN([N+](=O)[O-])C,0.8769466280937195 +C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,0.11711888015270233 +C=C[C@@](CCC=C(C)C)(O)C,0.09469982236623764 +CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0.24298234283924103 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.16689026355743408 +O[C@@H]([C@H]1CO1)CO,0.6934279203414917 +COc1cc(C=O)c(cc1OC)OC,0.29999130964279175 +Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,0.8197205662727356 +c1ccc(cc1)c1ccc(cc1)CC1CO1,0.735471248626709 +O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],0.11789359152317047 +ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.3771405816078186 +OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,0.8192254304885864 +CCCC(C(=O)O)CCC,0.024874934926629066 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],0.9280558824539185 +[O-][N+](=O)c1c(O)ccc2c1cccc2,0.8494124412536621 +OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,0.5426366925239563 +Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,0.6608197093009949 +OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.8878667950630188 +C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,0.6531099677085876 +O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,0.25516965985298157 +CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,0.339135080575943 +OCCc1ccccc1,0.16210682690143585 +COc1c2cccc(c2nc2c1cco2)O,0.7118488550186157 +Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,0.5278562307357788 +CC([N+](=O)[O-])(C)C,0.6366478204727173 +Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,0.6477214097976685 +c1ccc(cc1)NNc1ccccc1,0.46154865622520447 +O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,0.8434028625488281 +ClCCN(CCCl)C,0.49019986391067505 +COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,0.2874208986759186 +CN(CCC=C1c2ccccc2CCc2c1cccc2)C,0.41725268959999084 +CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,0.24854204058647156 +C=Cc1ccc(cc1)C,0.1642717868089676 +NC[C@H](N)C,0.5497180223464966 +Cc1ccc(cc1)[N+](=O)[O-],0.7749346494674683 +CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,0.6227073073387146 +C[C@H](CO)Cl,0.6159431338310242 +BrCCBr,0.4566361904144287 +CON,0.6447589993476868 +O=c1n(CC2CO2)sc2c1cccc2,0.8212302923202515 +COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,0.2145072966814041 +CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,0.10790134966373444 +COc1c(C(=O)O)c(O)nc2c1cccc2,0.19448940455913544 +Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,0.9194542169570923 +COP(=O)(SC)SC,0.3934897482395172 +C1C/C=C/CCC2C(CC/C=C\1)O2,0.8896211385726929 +C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,0.893655002117157 +[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,0.39216023683547974 +CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,0.8828384280204773 +ONc1cccc(c1)C,0.4509769082069397 +OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.15670464932918549 +CC(=O)OCC=C,0.2884727716445923 +NC(=S)c1c(Cl)cccc1Cl,0.25059419870376587 +O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,0.3249008059501648 +ClCC1=C(Cl)C(=O)OC1O,0.6511715650558472 +ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.9592373967170715 +CC(C(=O)N(Cc1ccccc1)C)Br,0.5721543431282043 +Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,0.04281610995531082 +Oc1ncnc2c1cccc2,0.23873552680015564 +O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,0.2053668051958084 +O(Cc1ccccc1)CC1OC1,0.7593280673027039 +Cn1c2ccccc2c2c1cccc2,0.8757295608520508 +Nc1cc(N)c(cc1N=Nc1ccccc1)C,0.8444849848747253 +COC(=O)C=C,0.3139941096305847 +Oc1ccc(cc1)c1ccc(cc1C)N,0.6612367033958435 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.10323663055896759 +CNC(=O)/C=C(/OP(=O)(OC)OC)\C,0.46195554733276367 +c1ccc2c(c1)c(OC[C@H]1CO1)ns2,0.7476205229759216 +O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.9381338357925415 +COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,0.36350610852241516 +O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,0.4452003836631775 +COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,0.8259003758430481 +Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,0.7625116109848022 +OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,0.2065088450908661 +Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],0.8481594324111938 +Oc1ccc2c(c1N)cccc2.Cl,0.7310150861740112 +Fc1cnc2c(c1)c(F)ccc2,0.2870666980743408 +S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.7954814434051514 +O=C(Nc1ccccc1)Nc1ccccc1,0.18123462796211243 +CN(C(=S)N(C)C)C,0.5466606616973877 +CCCCCOc1ccc(cc1)N=O,0.6123572587966919 +COc1cc(ccc1NC(=O)C)[N+](=O)[O-],0.7716482877731323 +Clc1c(Cl)ccc(c1Cl)Cl,0.11741790920495987 +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,0.8935325741767883 +Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,0.8358519673347473 +Brc1ccc(cc1)[N+](=O)[O-],0.7388390302658081 +CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,0.09781675040721893 +O1OC2c3c(C1c1c2cccc1)cccc3,0.6859161257743835 +CC1=CC(=O)C(=CC1=O)C,0.4066024720668793 +CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,0.05578619986772537 +OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,0.892361044883728 +COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,0.6454615592956543 +CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.5905094146728516 +O=NN1CCc2c(C1)cc(c(c2)OC)OC,0.8276042938232422 +COc1cc(ccc1OC)CC1CO1,0.5951129794120789 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.242710679769516 +CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,0.6965861916542053 +Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,0.33092448115348816 +OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,0.057984787970781326 +COc1ccc(cc1)[N+](=O)[O-],0.789753794670105 +C=CN=Nc1ccccc1,0.4400489330291748 +N#Cc1ccc(cc1)C,0.39474400877952576 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,0.16207090020179749 +Nc1cccc2c1c(N)ccc2,0.742770791053772 +O=C1CCCO1,0.39192643761634827 +OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,0.20818908512592316 +OCCCN=N,0.42765888571739197 +CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,0.399145245552063 +n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,0.8977072834968567 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.32314562797546387 +CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,0.6091614961624146 +Cc1cc2ccccc2c2c1cc1ccccc1c2,0.8438340425491333 +OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.050683002918958664 +O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,0.781221866607666 +Clc1cc(Cl)c(c(c1)Cl)N,0.6444751024246216 +Oc1[nH]cnc2-c1cnn2,0.06632870435714722 +O=c1cn[nH]c(=O)[nH]1.NCCO,0.20390836894512177 +O=C([C@]1(C)OC1)Nc1ccccc1,0.6616715788841248 +c1ccc(cc1)/N=N/c1ccccc1,0.6277483701705933 +CNNC,0.5633705258369446 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,0.3717549741268158 +CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],0.781217098236084 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.12595219910144806 +O=CC(=C(C)C)Cl,0.35499244928359985 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,0.5348278284072876 +Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0.23765461146831512 +[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,0.833271861076355 +Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.3998156487941742 +COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.3713788092136383 +c1cnc2c(c1)c1CCC3C(c1cc2)O3,0.8934704065322876 +ONc1ccc(cc1)C,0.5265322923660278 +[O-][N+](=O)c1cccc2c1nccc2,0.8157389760017395 +O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,0.5878065824508667 +O=C(C(=O)O)C(=O)O,0.17855624854564667 +OC(=O)COc1ccc(cc1Cl)Cl.[Na+],0.17382386326789856 +CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,0.7262099981307983 +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.7678039073944092 +O=C1CCCCCO1,0.166601300239563 +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,0.08235475420951843 +Brc1ccc2c(c1)C=CC1C2CCCC1,0.6316500902175903 +CC(=O)Oc1ccccc1C(=O)O,0.135163813829422 +OCc1ccc2-c1cc(ccc2C)C(=C)C,0.49856775999069214 +N#C/C(=C\c1ccccc1Br)/C(=O)OC,0.5267467498779297 +C(Sc1ccccc1)CSc1ccccc1,0.22464151680469513 +ClCCSCCCl,0.4482472538948059 +Clc1cc(Cl)cc(c1)Cl,0.08071442693471909 +CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,0.1384200155735016 +COc1cccc2c1OC1(C2(C)OO1)C,0.19680175185203552 +c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,0.9733582735061646 +ONC(=O)Cc1cn(cn1)N=O,0.48914408683776855 +Fc1ccccc1C(=O)c1c(C)nn(c1N)C,0.3629607558250427 +Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,0.6187993288040161 +Nc1cc2ccccc2c2c1cccc2,0.8892995715141296 +O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,0.26620692014694214 +COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,0.1716284602880478 +OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,0.14599350094795227 +n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.8844560384750366 +OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,0.042969003319740295 +CN(c1ccc(cc1)N)C,0.6586060523986816 +CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,0.6073963046073914 +BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,0.6037260293960571 +C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,0.7647544741630554 +CCCCN(CC(=O)CC)N=O,0.6956891417503357 +CCN(c1ccc(cc1)N=O)CC,0.805964469909668 +CC(Oc1ccc(cc1)Nc1ccccc1)C,0.3893776535987854 +O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,0.8549893498420715 +[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,0.9421525001525879 +Cc1c2ccc3c(c2cc2c1cccc2)cccc3,0.8137673139572144 +CCCCN(CCCCO)N=O,0.6738502979278564 +OC(=O)c1ccccc1C(F)(F)F,0.05903211236000061 +Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,0.8643504977226257 +COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,0.5658770799636841 +O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,0.09728147834539413 +OC(=O)COc1ccccc1,0.15764400362968445 +OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.8980212211608887 +NCCc1ccc(c(c1)O)O,0.39626258611679077 +Fc1cnc2c(c1)c(N)ccc2,0.5442199110984802 +Nc1n[nH]cn1,0.4636410176753998 +COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,0.111064612865448 +CCCCCCCCCCCCCC[C@@H]1OC1,0.5304169654846191 +COc1nncc2c1cncc2,0.6191884875297546 +[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,0.9898273348808289 +CC(C#N)O,0.3523138165473938 +CCCCCCC(=O)O,0.07816945761442184 +ONC(=O)CNC(=O)c1ccccc1,0.4290887415409088 +ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,0.6021391153335571 +CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,0.3074677586555481 +CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,0.15672188997268677 +OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],0.7567825317382812 +ClCCN(C)C,0.6601255536079407 +CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0.17723500728607178 +[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9057073593139648 +CNCC(c1ccc(c(c1)O)O)O,0.3852172791957855 +C[C@H]1CN1,0.7110229730606079 +BrC[C@H](c1ccccc1)Br,0.6546334028244019 +Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.38993772864341736 +ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,0.4635649621486664 +Cc1cccc(c1)c1nc2c(o1)cccc2,0.42960667610168457 +[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,0.8951424360275269 +CCOP(=S)(SCCl)OCC,0.4816306233406067 +CCOS(=O)(=O)c1ccccc1,0.293015718460083 +CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.10806021839380264 +CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,0.8556140065193176 +CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,0.6421823501586914 +COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.8084356188774109 +CCOC(=O)CNC(=O)[C@H](Br)C,0.6753942370414734 +CC(Cl)C,0.2924511134624481 +OOC1(C)c2ccccc2-c2c1cccc2,0.6924654245376587 +O=NN1CCC(=O)CC1,0.5846885442733765 +Cc1c(N)cccc1Cl,0.6265738606452942 +Oc1cccc2c1cccn2,0.2765556573867798 +CCC(CO)(CO)CO,0.07717686891555786 +O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,0.8353701829910278 +NC(=O)c1cnccc1C(F)(F)F,0.15792688727378845 +CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,0.1298755705356598 +COS(=O)(=O)F,0.37546414136886597 +CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,0.4991169571876526 +CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.6932802796363831 +Fc1ccc(c(c1)F)N,0.6099095344543457 +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,0.083066925406456 +O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,0.6514903903007507 +CN(C[C@@H](Cl)C)C,0.5900202989578247 +OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.19929847121238708 +COc1cc(ccc1O)CC1CO1,0.6906405687332153 +OC(=O)C[C@@H](C(=O)O)Cl,0.48866480588912964 +O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,0.6381849050521851 +COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,0.1885046660900116 +CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,0.03915737569332123 +OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.5843366384506226 +OC(=O)/C=C/c1ccc(c(c1)O)O,0.31534427404403687 +BrCCSCC(C(=O)OC)NC(=O)C,0.6202203035354614 +[O-][N+](=O)c1ccc(c(c1)Cl)N,0.8640686869621277 +COP(=O)(OC=C(Cl)Cl)OC,0.45469799637794495 +CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,0.07033409178256989 +CCCCN(C(=O)N)N=O,0.7886285185813904 +COc1ccc(cc1)CC=C,0.17748761177062988 +C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,0.1841094195842743 +Cn1c(N)nc2c1cc1ncccc1n2,0.8222681283950806 +O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,0.9544254541397095 +CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],0.6775045394897461 +OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,0.30424872040748596 +Cc1cccc2-c3c([C@H](c12)C)cccc3,0.2890690863132477 +N#N=NCC1OC(O)C(C(C1O)O)O,0.6805191040039062 +OCCOCCOCCO,0.33513709902763367 +CC(c1ccc(cc1)C(C)(C)C)O,0.07708434760570526 +ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.9671729803085327 +COc1ccccc1N.Cl,0.6256870627403259 +Clc1cccc2c1c1ccccc1o2,0.5777904987335205 +OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,0.21603450179100037 +Oc1c(Cl)cc(c(c1Cl)Cl)Cl,0.1726798117160797 +O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,0.30286505818367004 +CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,0.14386746287345886 +[O-][N+](=O)c1cnc(n1C)C,0.4791203439235687 +OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.6489859819412231 +Cc1cc(=O)[nH]o1,0.5622473955154419 +ClC(=O)Cc1ccccc1,0.13044431805610657 +OC(=O)CC(C(=O)O)O,0.16000354290008545 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,0.845248818397522 +OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,0.347748339176178 +Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.8279291391372681 +CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,0.3892110586166382 +O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,0.6406369209289551 +CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.6533671617507935 +COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,0.15763120353221893 +Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,0.8221575021743774 +O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,0.8437067866325378 +C1CC23C(C1)(O3)C=CC=C2,0.541989803314209 +OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.2188478410243988 +CC1=CC[C@H](CC1)C(O)(C)C,0.05556638166308403 +O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,0.2797032594680786 +CC(OC)CCO,0.10038641840219498 +COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],0.7417599558830261 +CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,0.7628666758537292 +Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,0.5379287004470825 +CCOC1=CC(=O)C(=CC1=O)NC(=O)C,0.5262776613235474 +CCOCC=O,0.4083428382873535 +Oc1cccc2c1c1ccc3c(c1cc2)cccc3,0.730528712272644 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],0.5045275688171387 +COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,0.3489258587360382 +CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,0.13114343583583832 +CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],0.06711752712726593 +[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,0.9710419774055481 +c1ccc2c(c1)cncc2,0.6090410947799683 +COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,0.05303693935275078 +[O-][N+](=O)[CH-]C,0.8403379321098328 +ClCCN(c1cnc(nc1O)O)CCCl,0.39001399278640747 +Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0.18386025726795197 +BrC(C1=C(Cl)C(=O)OC1)Br,0.8879499435424805 +Oc1ccc2c(c1)nc(n2C)N,0.5550360083580017 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.11662621796131134 +OC(=O)C(CC(=O)c1ccccc1N)N,0.3661988377571106 +CCCC[C@H](CN)CC,0.1942729949951172 +COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,0.36111822724342346 +[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],0.8860125541687012 +CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,0.5336164236068726 +CC(=O)OC[C@@H](CO)O,0.3219795823097229 +ClC/C=C\Cl,0.792941689491272 +Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.46446385979652405 +O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,0.7283722758293152 +OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.8636280298233032 +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,0.061150383204221725 +NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,0.2514854669570923 +COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,0.14179615676403046 +c1scc(n1)c1nc2c([nH]1)cccc2,0.46010875701904297 +Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,0.5274070501327515 +OCc1ccc(cc1)C(F)(F)F,0.22186128795146942 +O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,0.3599628806114197 +CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,0.06261136382818222 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,0.9773825407028198 +CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,0.6828943490982056 +CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,0.15739236772060394 +NC1c2ccccc2-c2c1cccc2,0.601841151714325 +OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,0.16730760037899017 +O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0.12712685763835907 +OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,0.4406989514827728 +COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.318080335855484 +CN(c1ccc(cc1)N(C)C)C,0.3600686490535736 +O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,0.4706500172615051 +O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.7617864608764648 +O=NN(C(=N)N[N+](=O)[O-])C,0.8206292986869812 +COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,0.8660650253295898 +Clc1cccc(n1)Cl,0.08993033319711685 +CC(O)C,0.1477942317724228 +[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,0.42743223905563354 +O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,0.1798919290304184 +Nc1cccc(c1)[N+](=O)[O-],0.8027940988540649 +Fc1cccc2c1ccc1c2cccn1,0.6729831099510193 +CC(OC(=O)C(=C)C)C,0.2855481505393982 +N1CCN(CC1)c1ccccc1,0.5341781973838806 +CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,0.025960668921470642 +CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,0.44923344254493713 +CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,0.9419746398925781 +CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,0.24267292022705078 +OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.1523876190185547 +OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.29889658093452454 +OCC(C(C(C1SCCN1N=O)O)O)O,0.6930018663406372 +CNc1ccc2c(c1C)ncc(n2)C,0.689992368221283 +C1CC2CCc3c(C42C(C1)O4)cccc3,0.6939074397087097 +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,0.7313225865364075 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5185079574584961 +COc1ccc(c(c1)O)C(=O)c1ccccc1O,0.2700245678424835 +Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.529816210269928 +C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,0.4960557818412781 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,0.698142409324646 +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,0.44454455375671387 +COC(=O)C,0.35243478417396545 +O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,0.9051219820976257 +ON1CN(Cl)CN(C1)Cl,0.38663962483406067 +OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,0.947239875793457 +OC(=O)/C=C/c1ccc(cc1)N,0.2902701795101166 +Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,0.3975718915462494 +CCOC(=O)NNc1nncc2c1cccc2.Cl,0.530636727809906 +Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,0.08534586429595947 +CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,0.8156854510307312 +OCC(CO)(CO)CO,0.11357786506414413 +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.45698195695877075 +Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,0.9201540946960449 +CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,0.2684069275856018 +O=NN(COC(=O)C)C,0.8765708804130554 +Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,0.7425920367240906 +[O-][N+](=O)c1cccc2c1c1ccccc1o2,0.9231731295585632 +O=NN1CCN(CC1)N=O,0.7888856530189514 +CN1COCN(C1=N)Cc1cnc(s1)Cl,0.10541073232889175 +COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],0.477302223443985 +OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],0.9581371545791626 +NCC(=O)O,0.3872331380844116 +Nc1ccc(cc1)O,0.3949306905269623 +O=C(N(C)C)Nc1ccc(c(c1)Cl)C,0.4185342788696289 +O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,0.7867125272750854 +OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],0.7790272831916809 +c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,0.892636775970459 +CC(=O)Nc1cccc(c1C(=O)O)N,0.4290732741355896 +OCCC(C)C,0.0573909655213356 +c1ccc(cc1)N=Nc1ccccc1,0.6277483701705933 +Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,0.4518173336982727 +CC(=O)Nc1cccc(c1)N,0.39452219009399414 +Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,0.12288522720336914 +CCCN(CCCC(=O)O)N=O,0.4880254864692688 +CC(c1ccc(nc1)C(F)(F)F)O,0.06397674232721329 +CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,0.10281747579574585 +Nc1cc(Cl)c(c(c1)Cl)Cl,0.5134087204933167 +Cc1cc(C)c2c(c1)ccc1c2cccc1,0.6546570062637329 +O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,0.6748449206352234 +COc1nc2c(CBr)cccc2nc1OC,0.6496846675872803 +NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,0.559445321559906 +ClCC1=CC(=O)OC1,0.7990882396697998 +CC(O[P@@](=O)(F)C)C,0.08496986329555511 +C=CC(=O)OC[C@H]1CO1,0.7739205956459045 +CCCCCCCCCCCCOC[C@@H]1OC1,0.7012410163879395 +BrN1C(=O)CCC1=O,0.6327378153800964 +OCCCCO,0.12166490405797958 +Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,0.8377869725227356 +CC([C@](C(=O)O)([C@H](O)C)O)C,0.07138221710920334 +O=C1c2ccccc2CCc2c1cccc2,0.2526271641254425 +Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,0.3596743941307068 +O=NN1CCC[C@@H](C1)O,0.682247519493103 +CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,0.11245427280664444 +Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,0.8326773643493652 +COc1c(OC)c2occc2c2c1ccc(=O)o2,0.6523622274398804 +O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0.05657154321670532 +Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,0.9567128419876099 +N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,0.7181985378265381 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,0.5154018402099609 +OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,0.15597978234291077 +Nc1cc(Cl)c(cc1S(=O)(=O)O)C,0.18651947379112244 +Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,0.894696831703186 +OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,0.47570839524269104 +O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,0.21602554619312286 +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],0.9037772417068481 +OCC(Cl)Cl,0.8506925702095032 +NC(=O)O[C@H]1CO1,0.8149120211601257 +O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,0.40337973833084106 +NC(=N)c1ccccc1,0.26953941583633423 +Sc1[nH]cnc2-c1ncn2,0.12050465494394302 +Cc1ccc(cc1)N(C)C,0.4706963896751404 +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,0.6628333926200867 +c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,0.8763429522514343 +Nc1ncnc2c1ncn2C,0.6693624258041382 +C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,0.04874468594789505 +Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.7981915473937988 +O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,0.445392906665802 +COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,0.7112689018249512 +OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,0.9330085515975952 +C(C1OC1)Cc1ccccc1,0.8125818967819214 +CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,0.630446195602417 +CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,0.1591108739376068 +COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,0.8995414972305298 +COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,0.8795745968818665 +CCCN(N=O)CCC,0.7209737300872803 +OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.8337176442146301 +COc1c(N)cc(c(c1C)N)C,0.7195785045623779 +CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,0.16161426901817322 +CNc1ccc2c(c1)c1cc(O)ccc1cc2,0.8975375294685364 +COc1cc(ccc1OC)C[C@H]1CO1,0.5951129794120789 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.23570017516613007 +c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,0.9313585162162781 +OC(=O)CCCOc1ccc(cc1C)Cl,0.09153400361537933 +CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,0.9249683618545532 +C=CC1CC2CC1C=C2,0.07312531024217606 +[O-][N+](=O)[C@@H](CO)C,0.7018416523933411 +CSCNc1ccccc1C(=O)C,0.4056069254875183 +Nc1cc([N+](=O)[O-])c(cc1F)N,0.8116104006767273 +CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,0.06711752712726593 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.1780904233455658 +Clc1ccc2c(c1)oc1c2cccc1,0.6442629098892212 +Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,0.8370428085327148 +CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,0.5996792912483215 +CN(C(=O)NC)N=O,0.8034893274307251 +Cc1ccccc1c1ccccc1,0.33511796593666077 +Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,0.2411975860595703 +COC=C,0.24676859378814697 +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,0.6159327030181885 +CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,0.8494537472724915 +[O-][N+](=O)c1ccc2c(c1)cccn2,0.9129061698913574 +CC(C(C)C)C,0.059354037046432495 +Cc1ccc(cc1)CC[C@@H]1OC1,0.7118871808052063 +Nc1ccc(cc1)c1ccccc1,0.6817520260810852 +C[n+]1cccc(c1)C(=O)O,0.05355839803814888 +[O-][N+](=O)c1ccccc1Nc1ccccc1,0.7764032483100891 +Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,0.886419951915741 +O=C(N(C)C)Nc1ccc(cc1)C(C)C,0.3292655050754547 +ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,0.90619295835495 +BrC(C1=C(Br)C(=O)OC1)Br,0.897720992565155 +c1scc(n1)c1nc2c([nH]1)cccc2,0.46010875701904297 +COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],0.8497467041015625 +COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],0.7978824377059937 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.21061387658119202 +C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,0.22261008620262146 +CCCCN(CC(c1ccc(cc1)O)O)N=O,0.6611572504043579 +Nc1ccc(c(c1)C)C,0.4906570017337799 +O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,0.26275020837783813 +CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,0.32784318923950195 +ClCCP(=O)(O)O,0.4768570065498352 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,0.16373798251152039 +CCN(c1ccc(c(c1)O)N=O)CC,0.7434349060058594 +OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,0.1043873056769371 +ClCCC(CBr)Br,0.6587787866592407 +CN([N+](=O)[O-])C,0.8213609457015991 +O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,0.4437653422355652 +ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,0.46455687284469604 +COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,0.5032812356948853 +Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,0.6882659196853638 +C=CCN=C=S,0.5660569667816162 +Fc1ccc(c2c1ccc1c2nccc1)F,0.5743674039840698 +Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,0.77557373046875 +Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],0.18256202340126038 +OCCc1cn(c2c1cccc2)N=O,0.8654276132583618 +CCOCOCC,0.2535967230796814 +CC(C[C@H](N)C)C,0.14298643171787262 +CC(=O)N(C)C,0.4981975555419922 +COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,0.3461016118526459 +COc1ccc(cc1)CN(N=O)C,0.8640365600585938 +Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,0.6379212141036987 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.17848563194274902 +[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,0.7742597460746765 +Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,0.8361577987670898 +ClC/C=C/CCl,0.7887356877326965 +C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,0.13382011651992798 +ClCc1ccncc1,0.5907372236251831 +CNC(=O)c1ccccc1,0.15392498672008514 +BrCCOC(=O)CC(C(=O)OCCBr)O,0.7092651128768921 +CCCCCCCCCCCl,0.2995445132255554 +Cn1sc(cc1=O)Cl,0.46147289872169495 +BrC1=C(Br)C(=O)OC1,0.6291062831878662 +Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,0.484943687915802 +OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,0.26844286918640137 +CCOC(=O)N(N=O)CC,0.821599006652832 +CC(OS(=O)(=O)c1ccc(cc1)C)C,0.17975281178951263 +C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],0.29625624418258667 +CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,0.18227657675743103 +COC(=O)c1ccccc1N,0.49874457716941833 +ClC[C@](CBr)(Br)C,0.5618765950202942 +COc1ccccc1CC1CO1,0.7101054191589355 +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,0.46062445640563965 +OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,0.1628924310207367 +CN1CCC[C@@H]1c1cccnc1,0.09887316077947617 +SCC(C(=O)O)NC(=O)C(SC)(C)C,0.10435901582241058 +CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,0.5428251028060913 +Nc1sc2c(-c3cccnc3CC2(C)C)n1,0.4867401123046875 +ClC[C@H](Cl)C,0.49345874786376953 +O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,0.3838482201099396 +[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,0.8430013656616211 +N#N=NCC(Cn1cnc2c1ncnc2SC)O,0.6420041918754578 +Cc1cc2c(NC(=O)CCl)snc2cc1,0.7393082976341248 +COC(=O)c1cc2c([nH]1)c1ncccc1cc2,0.7758450508117676 +Oc1ccc2c(c1)cc[nH]2,0.36946427822113037 +[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,0.9597670435905457 +CNC(=O)N(C(=O)NC)O,0.2704859972000122 +Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,0.8224353790283203 +OCc1ccc(cc1[N+](=O)[O-])N,0.819410502910614 +CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,0.4307660162448883 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,0.1433321237564087 +[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,0.8342784643173218 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,0.29138487577438354 +CCCc1ccc2c(c1)OCO2,0.3781704902648926 +Nc1cccc(c1)C(F)(F)F,0.405256450176239 +CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,0.0871695727109909 +CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,0.6003960371017456 +CC(CN(C(=N)N[N+](=O)[O-])N=O)C,0.804940402507782 +Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.7378758192062378 +CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,0.07678188383579254 +BrC(C1=C(Br)C(=O)OC1O)Br,0.7501920461654663 +COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,0.32943272590637207 +CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.7593222856521606 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.3873642385005951 +NCCCNCCCN,0.40536993741989136 +OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,0.7864782214164734 +O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,0.6822418570518494 +CCOC(=O)CNC(=O)C(Br)C,0.6753942370414734 +O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,0.9320141673088074 +COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,0.2039910852909088 +OC(=O)c1cccc2c1snn2,0.3246203064918518 +ONc1ccc2c(c1)cccc2,0.8540825843811035 +c1ccc(cc1)Nc1ccc2c(c1)cccc2,0.6993773579597473 +N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,0.6181638240814209 +[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],0.9671121835708618 +COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.11474565416574478 +N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,0.33310896158218384 +COc1nsc2c1cc(OCC1CO1)cc2,0.8067696690559387 +Cc1ccccc1c1nc2c(o1)cccc2,0.40817341208457947 +Oc1ncc(c(n1)O)F,0.09628290683031082 +CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.1607811152935028 +CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,0.24745988845825195 +OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,0.6204794645309448 +Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,0.0642835944890976 +CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.6930550336837769 +C1CCC2C(C1)CC1(CC2)CO1,0.4472784399986267 +CNC(=O)Nc1cccc(c1)C(F)(F)F,0.19743570685386658 +CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,0.40121516585350037 +C[n+]1ccc(cc1)c1ccccc1,0.1781417578458786 +NC(=O)Nc1cccc2c1nccc2,0.624678909778595 +ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,0.5101372003555298 +CCC1OC1c1ccccc1,0.6721720695495605 +c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,0.9182360768318176 +CCOP(=O)(SCCN(C(C)C)C(C)C)C,0.3942459523677826 +[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],0.4831233024597168 +Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.47390857338905334 +Sc1ncnc2c1[nH]cn2,0.21403959393501282 +ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,0.7729077339172363 +Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,0.6338223218917847 +O=CN(c1ccc2c(c1)cccc2)O,0.902580738067627 +COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,0.6433472633361816 +CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,0.7596474289894104 +C1CCCO1,0.3125462234020233 +OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,0.326766699552536 +CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,0.39815396070480347 +FC(C(C(Cl)(F)F)(F)F)Cl,0.3410666882991791 +CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,0.4951794147491455 +O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.8320375680923462 +CCCCCN(CCCCC)CCCCC,0.11754302680492401 +Nc1nc2c(n1C)ccc1c2ccnc1,0.8782787322998047 +OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.03017946518957615 +C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,0.08485178649425507 +CC(=O)Nc1ccc(cc1)c1ccccc1,0.33919602632522583 +Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.8657255172729492 +OCc1ccc(cc1)[N+](=O)[O-],0.8186958432197571 +COCCOCCO,0.33249497413635254 +O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,0.12144509702920914 +OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,0.8135021924972534 +Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.8632892370223999 +CN1CN(C)CSC1=S,0.2126680165529251 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.03536441922187805 +O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,0.7749250531196594 +CCP(=O)(OCC)OCC,0.2681696116924286 +OC/C=C/Cl,0.8823907971382141 +OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.297891229391098 +O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,0.29725638031959534 +O=NN(C(=O)C)C,0.8635865449905396 +OC(=O)c1occ(c1c1ccccc1)c1ccccc1,0.16221387684345245 +OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,0.47703203558921814 +N#C/C=C\C#N,0.4577152132987976 +O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,0.6368836164474487 +CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,0.3668108582496643 +Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,0.39939117431640625 +CC(=O)N[C@H](C(=O)O)CSCCCl,0.4692217707633972 +C/C=C/C=O,0.5203014612197876 +OC(=O)C(CC(=O)O)(CC(=O)O)O,0.0650663673877716 +CCCSSCC=C,0.16828365623950958 +CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,0.14289501309394836 +Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,0.143059641122818 +Brc1ccc(cc1)c1ccccc1,0.4066541790962219 +Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,0.6166988611221313 +N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,0.5316084027290344 +NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,0.46567630767822266 +[O-][N+](=O)c1ccc(o1)c1cscn1,0.7216309905052185 +S=C1NCCN1,0.4191691279411316 +CCC(=O)O,0.09214658290147781 +O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],0.6927852034568787 +Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],0.9415785074234009 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.24936270713806152 +Nc1ccc2c(c1)c1ccccc1n2C,0.9631102681159973 +OC(=O)CCC(=O)CC(=O)C,0.21020779013633728 +OC(=O)c1ccc(cc1N)[N+](=O)[O-],0.6995941400527954 +O=C(c1ccccc1N)OC1CCCCC1,0.2119566947221756 +CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,0.2445148229598999 +OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.9142599105834961 +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.5332993865013123 +Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.19522985816001892 +ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.2892976403236389 +COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.204318568110466 +CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],0.353813111782074 +CCc1ccco1,0.3463968336582184 +OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,0.09952126443386078 +[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],0.4530474543571472 +CCN(c1ccc(cc1)N=Nc1cccnc1)CC,0.6101621389389038 +C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,0.04786818102002144 +CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.7913100123405457 +CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,0.6048022508621216 +CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,0.2909621298313141 +CN(CCN(c1ccccc1)Cc1ccccc1)C,0.33093851804733276 +C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,0.2430601865053177 +Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],0.6598329544067383 +NCCNCCNCCN,0.6026057004928589 +[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,0.9673905372619629 +NCP(=O)(O)O,0.2674448788166046 +COC(=O)CC(=O)OC,0.23583590984344482 +CC(c1ccc(cc1)O)(CC(C)(C)C)C,0.03756086900830269 +Nc1ccc(cc1)Nc1ccccc1,0.6868566274642944 +C/C=C\C=C/C=O,0.5364102125167847 +OC(=O)c1cccc(c1)C(F)(F)F,0.0613468699157238 +CC(C[C@H](O)C)C,0.04708709567785263 +Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,0.6290837526321411 +COc1ccccc1N,0.6256870627403259 +COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],0.9603201150894165 +OC(=O)CCN=N#N,0.5083581209182739 +O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,0.7919858694076538 +CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,0.7832341194152832 +Brc1ccc2c(c1)[nH]c(c2)C(=N)N,0.717159628868103 +CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,0.22323420643806458 +CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,0.3580787777900696 +ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,0.4121607840061188 +FC(n1c(C)n[nH]c1=O)F,0.7531936764717102 +O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,0.3341202735900879 +OC[C@H](CN(C[C@H](O)C)N=O)O,0.6103895902633667 +O=C=NC1CCCCC1,0.4109283983707428 +Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,0.9296358227729797 +Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.8140066266059875 +Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,0.8539316058158875 +OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,0.21131658554077148 +CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,0.8328936696052551 +C[C@@H](ON=O)CC,0.632183313369751 +Cc1ccc2c(-c3ccccc3[C@H]2C)c1,0.4699169993400574 +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],0.9426591992378235 +Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],0.9524431228637695 +CC(CC(=O)C)C,0.09494747221469879 +CCCCCCCC(=O)O,0.05334747955203056 +Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,0.968834400177002 +COc1cc(ccc1N)[N+](=O)[O-],0.9097415804862976 +OCCN1CN(CCO)CN(C1)CCO,0.22322145104408264 +OC(=O)c1ccc(cc1)N,0.26222720742225647 +CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,0.43547049164772034 +COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],0.1943327635526657 +Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],0.9036038517951965 +OC(=O)c1ccc(cc1)C,0.14999839663505554 +Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,0.14104515314102173 +O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],0.691728413105011 +ON(c1ccccc1)C(=O)C,0.43250951170921326 +COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.6452583074569702 +O=CC(=C(Cl)Cl)C(Cl)Cl,0.8313387632369995 +OCCCl,0.7045155763626099 +CNC(=O)CSP(=S)(OC)OC,0.3363558053970337 +Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17301896214485168 +COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,0.35912227630615234 +Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9630695581436157 +OCc1c2ccccc2cc2c1cccc2,0.7093010544776917 +[O-][n+]1cccc2c1C=CC1C2O1,0.7431551814079285 +OCc1ccc(cc1)NS(=O)(=O)N(C)C,0.24141328036785126 +c1ccc2c(c1)cc1c3c2C=Cc3ccc1,0.8421422243118286 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.14198148250579834 +c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,0.9226745367050171 +OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,0.6998578906059265 +Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,0.89741051197052 +O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,0.1731570065021515 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.1099761500954628 +COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.160654217004776 +CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,0.3857443928718567 +CCCCCCCCCCCCCCCCCCN,0.23745600879192352 +Cc1ccccc1Br,0.16135059297084808 +COC=O,0.5884858965873718 +OCCCCN(CCO)N=O,0.7880598306655884 +COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,0.3027247488498688 +CC(=C)C#N,0.2607172727584839 +BrCC(=O)Nc1ccc(cc1)C,0.6141059994697571 +Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],0.9448186755180359 +CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,0.1821412891149521 +Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,0.8620945811271667 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11960594356060028 +NC(=N)c1c(F)c(F)ccc1C(F)(F)F,0.17132632434368134 +CCOP(=S)(OP(=S)(OCC)OCC)OCC,0.1733083426952362 +O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.8337176442146301 +CCCCON=O,0.6701768636703491 +Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,0.944739043712616 +Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,0.8177140951156616 +CC1CCC2CC1C2(C)C,0.03217887878417969 +CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,0.716421902179718 +NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,0.34041863679885864 +O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,0.3312741219997406 +CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,0.4328996241092682 +COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,0.7163997888565063 +O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,0.2529098391532898 +CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,0.3007679581642151 +CC(=O)n1ncc(c(c1=O)Cl)Cl,0.5787460803985596 +OC(=O)c1cccc(c1C)[N+](=O)[O-],0.45352602005004883 +Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,0.8799797892570496 +O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,0.8418560028076172 +CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,0.05780775099992752 +CCC(c1ccc(cc1)O)(C)C,0.06799356639385223 +SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.35525768995285034 +COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,0.8352592587471008 +CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,0.9129009246826172 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.05866654962301254 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6136122941970825 +CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,0.08715647459030151 +ClCCCBr,0.7163534760475159 +OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,0.4891696572303772 +ONc1nc(N)nc2c1nc[nH]2,0.4344627857208252 +OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,0.2628251016139984 +[O-][n+]1c[nH]c2-c(c1N)ncn2,0.6482995748519897 +OC(=O)C(CC(=O)c1cccc(c1N)O)N,0.43266811966896057 +Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,0.43761640787124634 +OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,0.06027060002088547 +[O-][N+](=O)c1cc2ccccc2c2c1cccc2,0.9544929265975952 +Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,0.9172094464302063 +CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,0.5458940863609314 +OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,0.45539045333862305 +OC(=O)c1ccccc1S(=O)(=O)N,0.21447452902793884 +Cc1c(C)cccc1N,0.529274046421051 +CCOC(=O)CC(=O)C,0.19867804646492004 +N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,0.8719514012336731 +O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,0.1250799298286438 +OC1C=Cc2c(C1O)c1cccnc1cc2,0.6644920110702515 +Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,0.9517995119094849 +Clc1ccc2c(c1)nsc2N,0.7498694658279419 +CCCCB(CCCC)CCCC,0.046541351824998856 +O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,0.43484553694725037 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,0.8228553533554077 +O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,0.1851724088191986 +O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,0.7855445146560669 +COC(=O)C(CSCCCl)N,0.8154135942459106 +CNCC(=O)O,0.15174651145935059 +Sc1ccccc1,0.1515253633260727 +CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,0.034540534019470215 +CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.7625688314437866 +Nc1cc(N)c(cc1/N=N/c1ccccc1)C,0.8444849848747253 +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,0.7020353078842163 +CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,0.38147443532943726 +c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,0.7562926411628723 +[O-][N+](=O)c1ccc(c(c1)Cl)Cl,0.6327350735664368 +O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,0.8993878364562988 +COCCl,0.8584926724433899 +CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,0.1298685371875763 +CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,0.0930752158164978 +COc1cc(/N=N/c2ccccc2)ccc1N,0.9237787127494812 +Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.8713882565498352 +COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.4911511540412903 +CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,0.5176011323928833 +O1C2C1c1cscc1-c1c2csc1,0.7938216924667358 +CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,0.022746680304408073 +COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,0.8505160212516785 +SCCc1cnccn1,0.1335683912038803 +CN(CCN(c1ccccn1)Cc1cscc1)C,0.1447400450706482 +C=COCC(F)(F)F,0.09835400432348251 +O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,0.85596764087677 +OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.37940627336502075 +[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,0.9659393429756165 +NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],0.9179449081420898 +Oc1ccc2c(c1)[nH]c1c2ccnc1C,0.6278144121170044 +OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,0.8182686567306519 +CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,0.025183692574501038 +ClC(=O)c1ccc(cc1)[N+](=O)[O-],0.6938746571540833 +OC(=O)CCC(=O)O.[Na+].[Na+],0.09904222190380096 +CC12OOC2(C)c2c(O1)ccc1c2cccc1,0.7440135478973389 +CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,0.16551025211811066 +OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,0.29118743538856506 +OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,0.8226585388183594 +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,0.6395381093025208 +OCCNc1ccc(c(c1)O)C,0.4195747375488281 +C[C@H]1CS1,0.7179679870605469 +CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],0.7503220438957214 +Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.6278073191642761 +CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,0.04269249364733696 +Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.9262180328369141 +Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0.11640451848506927 +CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,0.2307790219783783 +Clc1cccc(c1)c1nc2c(o1)cccc2,0.2806468605995178 +CNCCCC(=O)O,0.09253521263599396 +CCSCCOP(=S)(OC)OC,0.3170597553253174 +Cc1ccc(cc1)NN=NCc1ccccc1,0.8182468414306641 +CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,0.19364158809185028 +N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,0.8141087293624878 +OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,0.12387223541736603 +Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,0.9789196848869324 +CCN(CC(C1=CC(=O)C(=N#N)C=C1)O)N=O,0.9468139410018921 +Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,0.24303102493286133 +ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,0.4155254364013672 +O=C(c1ccccc1O)Oc1ccccc1,0.21508929133415222 +Nc1ccc2c(c1)s[nH]c2=O,0.43016400933265686 +CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,0.6444401144981384 +BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,0.5895607471466064 +CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,0.2164110392332077 +[O-][n+]1cnc2c(c1N)[nH]cn2,0.7610725164413452 +OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,0.24064901471138 +O=NN1CCSCC1,0.8167403936386108 +N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,0.05821062996983528 +Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,0.04281610995531082 +Cc1cccc(c1)N,0.4785788655281067 +Nc1ccc(cc1)/C=C/c1ccc(cc1)N,0.5762722492218018 +Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,0.24685701727867126 +Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,0.5770655870437622 +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,0.7929447293281555 +OC(=O)Cc1ccc(cc1)N,0.19969849288463593 +c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,0.837870717048645 +Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,0.4962671399116516 +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,0.9169895052909851 +Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,0.028759900480508804 +COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.8022192716598511 +CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,0.7672444581985474 +OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,0.2741613984107971 +CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.16188788414001465 +CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,0.17407557368278503 +O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,0.4350132346153259 +COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,0.7102457284927368 +Cc1cnc2c(n1)c1ncn(c1cc2)C,0.8472355604171753 +ClC(C1=C(Cl)C(=O)OC1)Cl,0.8054491281509399 +BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,0.5237939953804016 +CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,0.6863754987716675 +CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,0.13416032493114471 +N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,0.031963448971509933 +c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,0.7802615761756897 +c1ccc2c(c1)snc2,0.5768359899520874 +O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,0.2644200921058655 +Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,0.8512414693832397 +Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.4729490280151367 +CN(c1ccncc1)C,0.28914862871170044 +COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,0.8151322603225708 +O=C1CSC(=S)N1,0.34084123373031616 +CCOC(=O)C(=O)C,0.416556179523468 +OCc1ccc(cc1)Cl,0.3834508955478668 +Cc1cccc2-c3c(C(c12)C)cccc3,0.2899910807609558 +Sc1ncc(c(n1)O)C,0.15346822142601013 +C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,0.3602812588214874 +OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.7112717628479004 +COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.5991969108581543 +CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,0.6351243257522583 +Nc1scc(n1)c1cccnc1,0.5751320123672485 +Fc1c(F)c(F)c(c(c1F)Cl)F,0.11265216022729874 +Cc1nsc(c1)N.Cl,0.5139917135238647 +CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0.24697116017341614 +OC(=O)CCCCC(=O)O,0.10817223787307739 +C[N+](Cc1ccccc1)(C)C.Cl,0.043544668704271317 +N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,0.781333327293396 +OC(=O)C1CSSC(C(=O)N1)(C)C,0.07630304992198944 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.07471303641796112 +COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.6141895055770874 +O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,0.07732965052127838 +CC=C,0.0919414609670639 +COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.8957940936088562 +CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.67674320936203 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2575916647911072 +C[C@H](C(=O)NCc1ccccc1)Br,0.5289310216903687 +CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,0.024923965334892273 +NC(=O)CCCCC(=O)N,0.5652813911437988 +C[C@H](CN)O,0.24875442683696747 +ClCCN(C(=O)NC1CCC(CC1)C)N=O,0.8417538404464722 +O[C@@H](c1ccccc1)C#N,0.1360025703907013 +O=C1CCCCC1=O,0.20065994560718536 +Oc1ccc2c(c1N=Nc1ccccc1)cccc2,0.7433497309684753 +O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,0.1005779504776001 +CCc1ccc(nc1)C(F)(F)F,0.0542745366692543 +CC(OS(=O)(=O)C)C,0.2861563265323639 +OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,0.9226133227348328 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.3630371689796448 +OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,0.7542004585266113 +Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,0.5082877278327942 +CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.2887105345726013 +Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,0.7319791913032532 +c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,0.9266797304153442 +OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,0.872750461101532 +ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,0.4172874987125397 +C=Cc1ccncc1,0.1274481564760208 +O=C/C(=C(/C(=O)O)\Cl)/Cl,0.16577407717704773 +OCC([N+](=O)[O-])(CO)Br,0.749782145023346 +COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,0.3102717101573944 +CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,0.14205583930015564 +Nc1scc(n1)c1scc(c1)[N+](=O)[O-],0.8460270166397095 +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],0.46490296721458435 +[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,0.9725810885429382 +Cc1ccc(cc1)/N=N/N(C)C,0.6743854284286499 +O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],0.8276675939559937 +Nc1ccc(cc1)Oc1ccc(cc1)N,0.6046284437179565 +Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],0.9572858810424805 +COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,0.45925837755203247 +COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,0.40449124574661255 +Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.6550579071044922 +C[n+]1cccc(c1)OC(=O)N(C)C,0.18625135719776154 +CCCCC(=O)Nc1snc2c1cc(Cl)cc2,0.3144609034061432 +Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,0.8817951083183289 +CC12OOC2(C)c2c(O1)cccc2,0.14691641926765442 +COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6313032507896423 +Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,0.24630644917488098 +[O-][n+]1cccc(c1)C1CCC(=O)N1C,0.49466848373413086 +OC(=O)c1ccccc1,0.09156344830989838 +ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,0.9105973243713379 +Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,0.5072627067565918 +Cc1cc2ccccc2c2c1c1ccccc1cc2,0.8203533887863159 +O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,0.2041625678539276 +COC(=O)C1(OC1(CC)C(O)C)C(=O)N,0.5049420595169067 +O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],0.9478523135185242 +CNC(=O)ON,0.7091361880302429 +CCCCN(CC(OCc1ccccc1)CO)N=O,0.7310861349105835 +FC(C1=C(C=N[N]1)C(=O)O)F,0.23417560756206512 +OC(=O)c1ccc(cc1)C(=O)O,0.12995266914367676 +Cc1c2ccccc2cc2c1cccc2,0.7181426286697388 +ONc1cccc2c1cccc2,0.7151204943656921 +Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,0.8313434720039368 +C=CCc1ccc(cc1)O,0.21375593543052673 +CCOCC(=O)O,0.2175532579421997 +CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,0.1178893893957138 +Cc1cc(N)c(cc1Cl)S(=O)(=O)O,0.20316645503044128 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,0.8146781921386719 +O1CC1Cc1ccccc1,0.517162024974823 +OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,0.13167312741279602 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,0.4702394902706146 +C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,0.37764182686805725 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.2206757515668869 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.09597376734018326 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,0.10770168155431747 +CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,0.6189020276069641 +Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,0.30601221323013306 +CCCCCCNCCCCCC,0.2915893495082855 +O=NN(Cc1ccccc1)C,0.7738012075424194 +CCNCC,0.17363205552101135 +Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,0.851763129234314 +Cc1ccc2c(c1)cccc2C,0.5080513954162598 +OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,0.31938436627388 +CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,0.29253095388412476 +CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,0.19970938563346863 +ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,0.030070597305893898 +ClC(=O)c1ccccc1C(=O)Cl,0.26929378509521484 +OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],0.912116527557373 +OCCC(CCC=C(C)C)C,0.11461768299341202 +O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,0.8761717677116394 +Clc1ccc(c(c1)C(=O)O)Cl,0.10961812734603882 +N[C@H](C(=O)O)CSCc1ccccc1,0.2210882008075714 +CC(OC1OC(=O)C(=C1Cl)Cl)C,0.2098228484392166 +COCCOC(=O)C,0.41396665573120117 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.31608277559280396 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.08213253319263458 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.16251446306705475 +N#Cc1cccc(c1)[N+](=O)[O-],0.7544103860855103 +O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,0.35554590821266174 +O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,0.733566403388977 +O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,0.10069756209850311 +[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,0.9536954164505005 +CN(C(=N)N(C)C)C,0.3994166851043701 +COc1cc(OC)c2c(c1)OC1C2C=CO1,0.22478148341178894 +Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,0.42703866958618164 +NC(=NC(=N)N)NCCc1ccccc1,0.3530336320400238 +ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,0.9109562039375305 +O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,0.8145791292190552 +C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,0.04808685556054115 +CC(=O)NC(C(=O)O)CSCCCl,0.5046454668045044 +Cl[C@@H](c1ccccc1)C(=O)Cl,0.4764435887336731 +COc1c2ccccc2nc2c1cco2,0.5118111371994019 +OCCCBr,0.8139894604682922 +OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,0.36830490827560425 +ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,0.23223182559013367 +O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.07982851564884186 +n1ccncc1,0.16486047208309174 +CC1(OC1)c1ccc(cc1)Cl,0.4239802956581116 +OC(=O)CP(=O)(O)C,0.06730915606021881 +O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.6948015689849854 +COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,0.5343767404556274 +N#[N+]c1nc[nH]c1C(=O)N,0.4990476965904236 +CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,0.3974958062171936 +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,0.968197226524353 +CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,0.18241479992866516 +NC(C(=O)O)COC(=O)C=N#N,0.5842020511627197 +CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,0.5422524213790894 +Clc1ccccn1,0.24938896298408508 +Nc1nc(N)nc(n1)Cl,0.3665582537651062 +OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,0.0771181732416153 +CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,0.7719845771789551 +Cc1cccc2c1-c1ccccc1C2C,0.35753270983695984 +ClCc1ccccc1,0.6147897243499756 +O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,0.43663686513900757 +O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,0.4779461920261383 +CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,0.20837998390197754 +Nc1ccc(c(c1C)N)/N=N/c1ccccc1,0.8790013194084167 +CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,0.10279768705368042 +Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,0.6113070249557495 +O=c1ccc2c(o1)cc1c(c2)cco1,0.7429240942001343 +OC(=O)c1cccc(c1N)O,0.43213969469070435 +CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,0.2499893456697464 +Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],0.8944165110588074 +CC12CCC(C2(C)C)CC1(C)O,0.023361269384622574 +OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,0.7676117420196533 +BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.8658744096755981 +FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,0.3588530123233795 +CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,0.4168871343135834 +Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9331599473953247 +OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0.5584805011749268 +OCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.7961748242378235 +Nc1cc2nc3ccccc3nc2cc1O,0.8798004984855652 +[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,0.9599901437759399 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.22283904254436493 +c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,0.9212738871574402 +CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],0.46178191900253296 +NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.10347045958042145 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.02211473323404789 +COC(=O)c1ccccc1NC,0.34328141808509827 +OC[C@H]1CCCO1,0.2849532961845398 +COC(=O)C1=C(CC)[C@@H](OC1=O)C,0.1659485399723053 +Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,0.8605655431747437 +CC(=O)Nc1ccc(cc1)C(=O)O,0.1686972677707672 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.9271411895751953 +O=NN1CCNCC1,0.8437029719352722 +O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,0.6839444637298584 +CC(c1ccc2c(c1)ccc1c2cccc1C)C,0.7583139538764954 +[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],0.7226831912994385 +CCOc1nc(NC(=O)N)nc(n1)NC,0.28650298714637756 +CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,0.07624875009059906 +CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,0.38297832012176514 +OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,0.12958163022994995 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.1982676088809967 +C=CCC[C@H]1CO1,0.7534350156784058 +C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0.10951574146747589 +S=c1scc(s1)c1ccccc1,0.3198460340499878 +Brc1cc(Br)c(c(c1)Br)O,0.22432175278663635 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.30412954092025757 +O=C(C(=O)c1ccccc1)c1ccccc1,0.30535274744033813 +CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,0.7314529418945312 +Cc1cc(=O)[nH]c(=S)[nH]1,0.14740052819252014 +Cc1ccc(cc1)/N=N/NCc1ccccc1,0.8130829930305481 +N#Cc1ccc2c(c1)nc([nH]2)N,0.5199909210205078 +C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0.2529240846633911 +OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,0.18549329042434692 +NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,0.06522887945175171 +CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,0.9317790269851685 +OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,0.15720012784004211 +BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,0.8579475283622742 +Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,0.6311913132667542 +COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,0.46368974447250366 +Oc1ccc(c2c1nccc2)S(=O)(=O)O,0.1393749862909317 +ClCCNc1ccc(cc1)CCCC(=O)O,0.3050139546394348 +O=NN1CSCC1,0.8859208822250366 +C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0.823765754699707 +c1ccc2c(c1)[nH]cc2,0.5037989616394043 +CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,0.06499561667442322 +C1CNCCO1,0.16448667645454407 +Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,0.2999909222126007 +O=C(c1ccccc1)/C=C/c1ccccc1,0.42971572279930115 +[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.6530126333236694 +N#CC1=Cc2c3c1cccc3ccc2,0.7330176830291748 +CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.8539587259292603 +Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,0.7459684014320374 +Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,0.4074947237968445 +COP(=O)(OC)O,0.14555533230304718 +CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,0.7267034649848938 +O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,0.5791481137275696 +BrCCOC(=O)C=C,0.7577975988388062 +CC(COC(=O)c1ccccc1N)C,0.4467597007751465 +CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,0.9142253994941711 +C#CCOCC[n+]1ccccc1/C=N/O,0.2500569224357605 +CCCC(=O)Nc1snc2c1cc(C)cc2,0.4191510081291199 +O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,0.959393322467804 +OC(=O)CC[C@@H](C(=O)O)N.[K+],0.27947166562080383 +Oc1ccc(c(c1)C(C)(C)C)O,0.09862673282623291 +OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,0.746934711933136 +C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,0.03761082515120506 +Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.8098885416984558 +COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,0.32563772797584534 +CNc1nc(OCC(F)(F)F)nc(n1)N,0.33270034193992615 +O=NN1CCCCCCC1,0.7057487964630127 +O=C1c2ccccc2C(=O)C1(O)O,0.1432495266199112 +OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,0.44025474786758423 +Fc1ccc(c2c1nccc2)F,0.224225714802742 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.4671117663383484 +CC/N=N/O.[K+],0.7144903540611267 +[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,0.9444313049316406 +COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,0.05184166505932808 +NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,0.17682422697544098 +Oc1cccc2c1cccc2,0.45200595259666443 +c1cccnc1,0.3120778501033783 +O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,0.4945341646671295 +Cc1ccc2c(c1)nc([nH]2)N,0.36344072222709656 +CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,0.40265291929244995 +Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.5468248128890991 +[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,0.2262154370546341 +OC(=O)/C=C/C(=O)CC(=O)C,0.32124781608581543 +[O-]/[N+](=N\c1ccccc1)/c1ccccc1,0.6054508686065674 +OC1CC=Cc2c1nccc2,0.2239638864994049 +COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,0.7051364779472351 +CN(/N=N/c1ccc(cc1)Cl)C,0.728950023651123 +O=C1CCCCCN1,0.1971701681613922 +O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,0.2885969877243042 +O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9743829965591431 +CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,0.2722013592720032 +CCNC(=O)CC[C@@H](C(=O)O)N,0.3079001307487488 +C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,0.03331916406750679 +NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,0.8744081258773804 +CC/C=C/C=C/C=C/C=C/OCC(CO)O,0.4240358769893646 +COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.27851513028144836 +N#Cc1cccc2c1nccc2,0.5068165063858032 +Nc1ccc(c(c1)[N+](=O)[O-])N,0.8414363861083984 +[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,0.7671816945075989 +C(C1OC1)CC1OC1,0.5623580813407898 +OCC(=O)CO,0.299582302570343 +N=C(NC(=N)N)NCCc1ccccc1,0.24383635818958282 +CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,0.11326561123132706 +CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,0.4586535096168518 +CNc1ccccc1,0.3240136504173279 +COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,0.7626609206199646 +CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,0.36580076813697815 +NC(=S)Nc1cccc2c1cccc2,0.8794929385185242 +Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,0.8557286262512207 +N#CCC[C@H](C#N)C,0.2871101498603821 +Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,0.4386135935783386 +O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,0.7473551034927368 +c1ccc(cc1)c1ccccc1c1ccccc1,0.27336058020591736 +N#Cc1ccc(cc1)C1(C)OC1,0.7956477403640747 +COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,0.5872329473495483 +[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,0.6652218103408813 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,0.28258758783340454 +OCCc1c(nc(n2c1ncn2)N)c1ccccc1,0.47567886114120483 +Nc1cc(cc(c1O)Cl)[N+](=O)[O-],0.868452250957489 +ClCC(=O)Nc1snc2c1ccc(c2)Cl,0.7373182773590088 +Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,0.2529546618461609 +CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.8893712162971497 +CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,0.10091333091259003 +O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,0.11614744365215302 +Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.27031153440475464 +OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.43195265531539917 +Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,0.43145060539245605 +Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,0.12101896107196808 +Nc1ccc2c(n1)c1ccccc1cc2,0.9061964750289917 +C/C(=C\C)/C#N,0.5204863548278809 +N#N=NCCC(c1ccccc1)c1ccccc1,0.4744499623775482 +Nc1ccc2c(n1)cccc2,0.7500479221343994 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,0.8652076721191406 +Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,0.8278304934501648 +O=C(C1OC1)Nc1ccccc1,0.7566648721694946 +O=c1ccoc(c1O)C,0.30790552496910095 +CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,0.2607704997062683 +Nc1cccc2c1cccc2N,0.8235771059989929 +OC1C=Cc2c(C1O)ccc1c2cccc1,0.6593102216720581 +COc1cc(C=O)ccc1O,0.38190072774887085 +O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.4810921251773834 +[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],0.9483392834663391 +ONc1cc(C)cc(c1)C,0.4807215631008148 +Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,0.7994435429573059 +O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,0.8394123315811157 +COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,0.31447920203208923 +Oc1ncc2c3c1ccc1c3c(cc2)ccc1,0.7069573402404785 +Cc1cc(nc(n1)N)C1CC1,0.5379155278205872 +O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,0.8279324769973755 +CC1CCCC2(C1(O)CCCC2)C,0.060177527368068695 +c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,0.49372416734695435 +Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,0.9021528363227844 +O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,0.22168035805225372 +CO/C(=C\C(=O)O)/C(=O)C(=C)C,0.16606460511684418 +NC1=N[C@@H](CS1)C(=O)O,0.4363839030265808 +CC(=O)Nc1ccc(cc1)[N+](=O)[O-],0.7318500280380249 +O=NN1CCOCC1,0.7955943942070007 +ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,0.9090345501899719 +C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,0.44246992468833923 +O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,0.23139087855815887 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.16356249153614044 +OCc1ccc(cc1)C#N,0.4408213198184967 +CSCCC(C(=O)O)N,0.2789735198020935 +Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,0.8195925951004028 +CC(=O)OC=C,0.2932419180870056 +Clc1cc2ccccc2c2c1cccc2,0.7163828015327454 +CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,0.6087031960487366 +Nc1ccc2c(-c3ccccc3C2)c1,0.7406982183456421 +Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,0.8208413124084473 +CCCCCCCCCCCC[C@H]1CO1,0.5536443591117859 +OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,0.7140635848045349 +c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,0.8407360315322876 +O1CC1COc1ccc(cc1)Cc1ccccc1,0.8275143504142761 +CCCCCCCCCCCC(=O)N(CCO)CCO,0.33932775259017944 +O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.8322708010673523 +OCCNC(=O)[C@H](O)C,0.32337623834609985 +COc1cc(C=O)ccc1OC,0.4183274209499359 +C=CCN(CC=C)CC=C,0.29339271783828735 +O=NN(CCCC(c1cccnc1)O)C,0.4300518035888672 +CCCCC/C(=C/c1ccccc1)/C=O,0.32409918308258057 +Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,0.8150280117988586 +C=CCc1ccccc1OC[C@@H](CNC(C)C)O,0.15457499027252197 +NNc1nncc2c1cccn2,0.8739546537399292 +O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.8522956967353821 +OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,0.922927737236023 +CCOC(=O)N(CCOC(=O)C)N=O,0.8742107152938843 +Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6853156089782715 +Cc1c(C)cccc1C,0.07701827585697174 +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,0.6635837554931641 +CCOC(=O)CC(C)C,0.24548235535621643 +Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,0.38945960998535156 +C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,0.1821576952934265 +CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,0.2642505168914795 +O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,0.8215101361274719 +ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,0.8689982295036316 +Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,0.8146320581436157 +OC(=O)c1cc(ccc1N)S(=O)(=O)O,0.23390313982963562 +Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,0.5958133935928345 +C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0.12963750958442688 +CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,0.8562415242195129 +OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,0.9384346008300781 +ClCCN(C(=O)NCC(=O)N)N=O,0.9443524479866028 +O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,0.9179776906967163 +CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,0.44980588555336 +OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,0.8964424133300781 +COCCOCCOC,0.30224525928497314 +Oc1ccc2c(c1)nccc2,0.308365136384964 +CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,0.06701241433620453 +OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,0.5362840294837952 +CC(OC(=O)Cc1ccccc1)C,0.16543534398078918 +Fc1cnc2c(c1)c1ccccc1cc2,0.6649196743965149 +O=CCCN(C(=O)OCC)N=O,0.842562198638916 +CCCCN(CC(C1=CC(=N#N)C(=O)C=C1)O)N=O,0.9076701402664185 +c1ccc2c(c1)c1ccccc1cc2,0.8024643063545227 +OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,0.0885215625166893 +Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.7636312246322632 +Nc1c(C)n(n(c1=O)c1ccccc1)C,0.6998315453529358 +BrCCOC(=O)C(C(C(=O)OCCBr)O)O,0.6726350784301758 +ClCc1c2ccccc2c(c2c1cccc2)CCl,0.9266727566719055 +O[C@H]1C=CC=C[C@@H]1O,0.17592941224575043 +c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,0.8993741273880005 +c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,0.9579727053642273 +C=CC(=C)Cl,0.18143874406814575 +N=c1nc[nH][nH]1,0.5660330057144165 +O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,0.5102025270462036 +NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,0.7080960273742676 +COc1c2cc(OC)ccc2nc2c1cco2,0.5944581031799316 +FC(OC(C(F)(F)F)Cl)F,0.40719932317733765 +COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,0.7401977777481079 +CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.9442909955978394 +BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,0.601692795753479 +O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,0.8954299688339233 +ONc1cc2c([nH]1)cccc2,0.5807555317878723 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.2814430296421051 +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,0.9458451271057129 +OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,0.2353152334690094 +Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,0.5363718271255493 +[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,0.8564742803573608 +CCCC,0.2365088164806366 +N#Cc1ccc(cc1)[N+](=O)[O-],0.711673378944397 +Cc1ccc(cc1)C(N)C,0.38952091336250305 +O=CN(C)C,0.6987113952636719 +CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,0.4408215880393982 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.26211437582969666 +BrC(=C)C(=O)O,0.13809724152088165 +Clc1ccc(cc1)S(=O)C,0.2954753041267395 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,0.055130165070295334 +O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,0.7018312215805054 +C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,0.30028000473976135 +Cc1ccc(o1)C=O,0.4045577943325043 +CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,0.1242808848619461 +O=C/C=C/C=C/C=O,0.512270987033844 +Oc1nnc(c(n1)O)C,0.21988585591316223 +ClCc1c2ccccc2cc2c1cccc2,0.9124207496643066 +COc1cc(N)cc(c1N)OC,0.45717817544937134 +CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,0.1272863894701004 +Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,0.9339324831962585 +COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,0.9556900858879089 +O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,0.9250141978263855 +O=C1OC(=O)c2c1cc(cc2)C(=O)O,0.373488187789917 +C[C@]12CC[C@H](CC1)C(O2)(C)C,0.04431901499629021 +Cc1ccc(c(c1)[N+](=O)[O-])N,0.873630702495575 +OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,0.8325281143188477 +Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,0.12863920629024506 +CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,0.6909784078598022 +CCCn1c(OCCC)nc2c(c1=O)cccc2,0.36553025245666504 +OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],0.207053542137146 +COc1ccc2c(c1)nc1c(c2OC)cco1,0.6062911748886108 +CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,0.7425406575202942 +Cn1cc(cc(c1=O)Cl)C(F)(F)F,0.12839774787425995 +CCSCCSP(=O)(OC)OC,0.6255102753639221 +N#CC(=Cc1ccccc1Cl)C#N,0.4962085783481598 +OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],0.48991402983665466 +O=C1OC(=O)c2c1cccc2,0.160731241106987 +CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,0.5668898224830627 +Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,0.36365604400634766 +CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,0.05389498546719551 +Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,0.17098668217658997 +OOC(C)(C)C,0.412181556224823 +COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,0.6863082647323608 +O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,0.15093503892421722 +O=Nc1nccn1C,0.8025107383728027 +Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,0.7294691205024719 +CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,0.2142529934644699 +OS(=O)(=O)c1cccc2c1nccc2,0.15066835284233093 +OC(=O)Cc1ccccc1Cl,0.08324722945690155 +CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,0.6991878151893616 +CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.38493335247039795 +Nc1ccc(cc1)Oc1ccccc1,0.6154855489730835 +OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],0.14858730137348175 +N#CC(C(C#N)(C)C)(C)C,0.15317805111408234 +CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,0.16660192608833313 +OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,0.12392266094684601 +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,0.9020891189575195 +N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,0.8979303240776062 +O[C@@H]([C@@H](C(=O)O)O)C(=O)O,0.1603873074054718 +Cn1c(N)nc2c1cc1ccncc1n2,0.8037918210029602 +CCCCCN(N=O)CCCCC,0.5935624837875366 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.29115089774131775 +OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,0.075029656291008 +CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,0.11126542091369629 +Nc1[nH]cnc2-c1ncn2,0.27661213278770447 +OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,0.2326461523771286 +NC(C(=O)O)CCS/C(=C/Cl)/Cl,0.7312461137771606 +OCCNCCO,0.31080541014671326 +NC(=O)c1ccccc1O,0.269702672958374 +OCC(=O)O,0.2088233232498169 +c1ccc2c(c1)c(ccc2)CC1CO1,0.8988174200057983 +[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,0.7595205903053284 +OC1OC(=O)C(=C1C)Cl,0.1926286816596985 +O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,0.8617036938667297 +CC1OC(C)CN(C1)N=O,0.7592790722846985 +COP(=O)(SC)OC,0.4461390972137451 +COc1cc(OC)c(cc1C1OC1C)OC,0.5423011779785156 +Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,0.4092293381690979 +CC(COS(=O)(=O)c1ccccc1)C,0.2475760281085968 +CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,0.103184774518013 +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,0.9551833868026733 +OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,0.40165743231773376 +Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,0.7715749740600586 +CN(c1ccc(cc1)N=Nc1ccccc1)C,0.8201154470443726 +CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.1809471696615219 +CCCCC/C=C/C=C/C=O,0.453122079372406 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.39331403374671936 +COc1cc(=O)[nH]c(=O)[nH]1,0.28063538670539856 +OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],0.5824936628341675 +OC(=O)COc1ccc(cc1C)Cl,0.15400995314121246 +Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,0.9397488832473755 +Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.2202911078929901 +Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,0.12649065256118774 +CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.08048801869153976 +NCC(=O)Nc1ccccc1.Cl,0.5205765962600708 +COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,0.7469772100448608 +O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,0.3397004306316376 +CCCCCCCCCCCCOS(=O)(=O)O,0.07445232570171356 +O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,0.06187409907579422 +OOC(N=NC)(C)C,0.7991202473640442 +CCCCC/C(=C\c1ccccc1)/C=O,0.32409918308258057 +CCCOC(=O)NCCC[NH+](C)C.[Cl-],0.20029184222221375 +OC(=O)/C(=C(/C(=O)O)\C)/Cl,0.1789596974849701 +CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,0.417982816696167 +CC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.6133553981781006 +CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.1791517734527588 +OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,0.14360292255878448 +Nc1cccc2c1snc2Cl,0.7620104551315308 +NC(=O)OCc1ncc(n1C)[N+](=O)[O-],0.7235882878303528 +Nc1ccc(cc1)Sc1ccccc1,0.5710132122039795 +CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,0.5755008459091187 +Oc1ccc(c(c1)O)C(=O)O,0.12422951310873032 +Nc1cccc2c1c1ccccc1cc2,0.8880494832992554 +[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,0.8772659301757812 +[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,0.6059572696685791 +CC(CC(=O)CC(C)C)C,0.06551701575517654 +c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,0.891548752784729 +O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,0.4487677216529846 +CO[P@](=O)(NC(=O)C)SC,0.6194416284561157 +OCc1ccccc1N=Nc1ccc(cc1)N(C)C,0.6793719530105591 +ClCC(CCl)Br,0.653573215007782 +CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,0.6851308941841125 +Nc1sc2c(n1)c(C)ccc2,0.7807868719100952 +[O-][N+](=O)c1nc2c(n1C)cccc2,0.8411296606063843 +Clc1cc(O)c(c(c1)Cl)Cl,0.11341606080532074 +OC(=O)[C@H](O)C.[Na+],0.13825623691082 +[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,0.814759373664856 +COc1cccc(c1C(=O)N)OC,0.26627129316329956 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.04642856866121292 +FC(Oc1ccc(cc1)N)(F)F,0.3914550840854645 +C[n+]1c2ccccc2cc2c1cccc2N,0.9275556802749634 +CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,0.693185031414032 +OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0.16122229397296906 +OC1=C(O)C(=O)C1=O,0.49982938170433044 +ClCCOC(=O)Cl,0.7704296112060547 +OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,0.18471787869930267 +COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.6707013845443726 +CC(=O)NNC(=O)c1ccccn1,0.2792963683605194 +N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,0.8045097589492798 +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,0.5130358338356018 +CCC(=O)O.[Na+],0.08558015525341034 +C=CCc1ccc(c(c1)OC)OC,0.33634430170059204 +Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,0.4268462061882019 +NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,0.8887168169021606 +N#Cc1ccccc1,0.31568172574043274 +CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,0.03446256369352341 +BrCc1ccc(cc1)CBr,0.5012432336807251 +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,0.11327604204416275 +OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,0.23941239714622498 +COCC=O,0.502251148223877 +[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,0.9142599105834961 +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,0.8339203000068665 +NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,0.3585076332092285 +[O-][N+](=O)c1nccn1C,0.8279806971549988 +CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,0.06553132086992264 +CC(Nc1ccccc1)C,0.17228183150291443 +[O-][N+](=O)c1cccc2c1cccc2C,0.9122301340103149 +O=C1NOCC1(C)C,0.37183183431625366 +Cc1ccc2c(c1)cc1c(c2)cccc1,0.7927857637405396 +C=CC(=O)OC(C)(C)C,0.1808682084083557 +COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],0.9734560251235962 +Fc1ccc2c(c1)sc(n2)C(O)C,0.3870038688182831 +CC(=O)c1ccc(cc1)[N+](=O)[O-],0.8296146392822266 +COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,0.8603712320327759 +Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.24103359878063202 +COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,0.28812217712402344 +c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,0.8606072664260864 +O=C1NCC[n+]2c1cccc2,0.1705740988254547 +Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,0.777501106262207 +O=NN(C(=O)N)C,0.8322574496269226 +CCN=NC(OO)(C)C,0.7727419137954712 +ONc1ncnc2c1nc[nH]2,0.29910510778427124 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.26665180921554565 +Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,0.7141603231430054 +CNC(=O)O/N=C\C(SC)(C)C,0.4221324026584625 +[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,0.548384964466095 +CCC(=O)Nc1snc2c1cccc2,0.4070107042789459 +COc1nncc2c1nccc2,0.5549983382225037 +[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],0.8666685819625854 +COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,0.9211376309394836 +ClC(c1ccccc1)Cl,0.7027219533920288 +OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,0.7893403768539429 +CCCC[C@H](COS(=O)(=O)O)CC,0.1050967425107956 +CC(C1CCC2(CC1)OC2)(C)C,0.2543851435184479 +Nc1ccc2c(n1)n1ccccc1n2,0.8371852040290833 +CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,0.3728869557380676 +c1ccc(cc1)c1ccc(cc1)OCC1OC1,0.7919334173202515 +OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,0.4812190532684326 +c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,0.8959562182426453 +OC(=O)C(Cl)(Cl)Cl,0.42855173349380493 +[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],0.9724081158638 +Clc1[nH]c(=O)c(cc1Cl)Cl,0.31242626905441284 +OCc1cc2ccccc2c2c1c1ccccc1cc2,0.7978845834732056 +Nc1cc(N)c(c(c1)[N+](=O)[O-])C,0.8825005292892456 +[O-][N+](=O)c1cccc(c1N)O,0.8499155044555664 +CC(Nc1ccc(cc1)Nc1ccccc1)C,0.491441011428833 +ClC1OC1CBr,0.9770056009292603 +CN(C(=S)SSC(=S)N(C)C)C,0.5445061922073364 +COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.8585088849067688 +[O-][N+](=O)c1cccc2c1csn2,0.578964114189148 +N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,0.8399789929389954 +Nc1ccc(c(c1)[N+](=O)[O-])O,0.8185631036758423 +NCC[C@H](N)C,0.33266520500183105 +O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9511065483093262 +OCc1cccc2-c3c4c(-c12)cccc4ccc3,0.8337699174880981 +COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,0.26077717542648315 +COc1c2OCOc2cc2c1nc1occc1c2OC,0.49035120010375977 +CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,0.7644752264022827 +CNc1ccc2c(c1C)nc(c(n2)C)C,0.6795336604118347 +CSCNc1ccccc1,0.44387882947921753 +Fc1ccnc2c1cccc2,0.26149222254753113 +O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,0.23506911098957062 +CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,0.4791066646575928 +O[C@@H](COc1cccc2c1cccc2)CNC(C)C,0.4006803035736084 +OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,0.15183241665363312 +COc1nc(C)nc(n1)N,0.27277153730392456 +Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,0.25274592638015747 +Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,0.8223901987075806 +O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,0.925601601600647 +Fc1cccc2c1ccc1c2nccc1,0.6050100326538086 +Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,0.7797290086746216 +CCCCCN,0.2961917817592621 +Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.2904529571533203 +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,0.8976189494132996 +CC(CC(=O)Nc1ccc(cc1)O)O,0.17686007916927338 +NCC=C,0.5411108732223511 +O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,0.08851927518844604 +Oc1cc2nnsc2c(c1)C(=O)O,0.3896167278289795 +Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,0.8150280117988586 +NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,0.8336633443832397 +O=C/C(=C(/C(=O)O)\Br)/Br,0.2596535384654999 +OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.5652685165405273 +CCCN(CCCCO)N=O,0.7074426412582397 +N#CCc1ccccc1,0.19203417003154755 +O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,0.2963957190513611 +CC(=O)NC(C(=O)O)CCP(=O)(O)C,0.1883203536272049 +Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,0.9258619546890259 +On1nnc2c1cccc2,0.5396500825881958 +COc1nsc2c1cc(cc2)[N+](=O)[O-],0.8651834726333618 +OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,0.39967846870422363 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.4348246157169342 +C/N=N/O,0.6612075567245483 +C/C=C/C=C/C(=O)O.[K+],0.2687729001045227 +OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,0.19292455911636353 +CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,0.21229179203510284 +C[C@@H]1O[C@@H](C)CN(C1)N=O,0.7592790722846985 +Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,0.841755747795105 +O/N=C/1\C=C/C(=N/O)/C=C1,0.764717698097229 +OS(=O)(=O)c1ccccc1,0.0751970037817955 +O=C(C(=C)C)OCCCCOC(=O)C(=C)C,0.23498301208019257 +OCCCO/C=C/C=C/C=C/C=C/C=C/CC,0.3584086000919342 +COC12OOC2(C)Oc2c1cccc2,0.1978192776441574 +Cc1ccc(cc1)[N+]#N,0.7140635848045349 +Oc1ccc(c2c1cccc2)O,0.5165528059005737 +OC(=O)c1ccccc1C,0.09783504158258438 +Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,0.06590521335601807 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.2000558078289032 +OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,0.2784842550754547 +NC(C(=O)O)CSC(C(Cl)F)(F)F,0.35439562797546387 +ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,0.9597784876823425 +c1cnc2c(c1)C1OC1C=C2,0.5484302043914795 +C[C@@H]1CNC[C@H](O1)C,0.18611057102680206 +c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,0.9115816354751587 +CC(=O)OCc1cccc(c1)[N+](=O)[O-],0.7709344625473022 +COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,0.4337620735168457 +C1CCCCCC2C(CCCC1)O2,0.6522016525268555 +COC(=O)C1=C(C)C(OC1=O)(C)O,0.16441825032234192 +CC(CON=O)C,0.7590848803520203 +CNc1ccc(cc1)[N+](=O)[O-],0.8435428738594055 +Cc1ccc(cc1)/C=C/c1ccc(cc1)N,0.7030612230300903 +ClCCCl,0.32678112387657166 +NC(=O)c1ccccc1,0.2780451774597168 +CC[n+]1c2ccccc2nc2c1cccc2,0.7030106782913208 +N1C2C1c1cscc1-c1c2csc1,0.898825466632843 +OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,0.7605111598968506 +O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,0.8737046122550964 +OCc1ccnc2c1cccc2,0.3974911570549011 +NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,0.7316664457321167 +Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,0.662510097026825 +CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,0.16794678568840027 +C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.048261791467666626 +Nc1c2CCCCc2nc2c1cccc2,0.7333979606628418 +[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,0.9341632723808289 +Nc1ccc(cc1)Cl,0.5881028771400452 +O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],0.9071280360221863 +c1ccc2c(n1)C1OC1C1C2O1,0.3479370176792145 +NCCNC(=O)c1ccc(cn1)Cl,0.3626229166984558 +CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,0.28877443075180054 +N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,0.18604138493537903 +OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,0.43869075179100037 +C[N+]1(C)CCOCC1,0.08324907720088959 +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,0.6029152870178223 +O=C1OCCN1P(=O)(N1CCOC1=O)Cl,0.3367282748222351 +CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.2517363131046295 +Nc1ccc2c(c1)oc(=O)cc2C,0.6476545333862305 +O=c1[nH]c(=O)[nH]nc1C(C)(C)C,0.16978104412555695 +Nc1nc2c(n1C)ccc1c2cncc1,0.8391876220703125 +O=C1CC[C@H](N1C)c1cccnc1,0.21381302177906036 +CNNCc1ccc(cc1)C(=O)NC(C)C,0.23753690719604492 +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.5417260527610779 +O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,0.5935148000717163 +[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,0.21018490195274353 +O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],0.8710888028144836 +COc1ccc(cc1)CNC(=O)C(Br)C,0.5607040524482727 +Clc1nnc(c2c1cccc2)Cl,0.5599390268325806 +CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,0.1709890067577362 +ClNc1ccc2-c3c(Cc2c1)cccc3,0.7802777290344238 +c1ccc2c(c1)cnc1c2cccc1,0.8363435864448547 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.058718036860227585 +O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,0.1115393415093422 +O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,0.050791122019290924 +CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,0.33315011858940125 +[O-][N+](=O)[CH-]CCC,0.6718548536300659 +Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,0.0923757404088974 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.13509878516197205 +Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,0.8498174548149109 +[O-][N+](=O)c1cncn1C,0.7825189232826233 +[O-][N+](=O)c1ccc2c(c1)ncn2C,0.8852243423461914 +CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,0.47602972388267517 +O1CCOCCOCCOCCOCCOCC1,0.29243966937065125 +O[C@@H]1OC(=O)C(=C1Cl)Cl,0.30332523584365845 +ClCc1ccccc1[N+](=O)[O-],0.8767180442810059 +O=NN([C@@H](c1ccccc1)OC(=O)C)C,0.6252871751785278 +COc1cc(N)c(cc1N)[N+](=O)[O-],0.9175673723220825 +O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,0.21686668694019318 +F[C@H](C(C(Cl)(F)F)(F)F)Cl,0.3972786068916321 +CCOC(=O)CC(O)C,0.1893922984600067 +CC[C@H]1CO1,0.7872976064682007 +Nc1ncn[nH]1,0.23410458862781525 +CC(=O)Nc1ccc2c(c1)nccc2,0.4239518642425537 +OC/C(=C(/CO)\Br)/Br,0.4777066111564636 +c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.10482599586248398 +C[C@@H]1O[C@@H]1C,0.4591781198978424 +c1ccc(cc1)Nc1cccc2c1cccc2,0.6585322618484497 +CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.24608907103538513 +COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,0.4567323327064514 +Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,0.06236324459314346 +CC[C@H]([N+](=O)[O-])[C@H](O)C,0.36941298842430115 +COc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.42026805877685547 +O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,0.42486777901649475 +NC(=O)c1cnccn1,0.24463756382465363 +O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,0.5591194033622742 +FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,0.06435230374336243 +Nc1ccc(c(c1)S(=O)(=O)O)N,0.219436913728714 +OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],0.9473473429679871 +CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,0.09546871483325958 +N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,0.22318334877490997 +CC12OOC1Oc1c2cccc1,0.2886013090610504 +[O-][N+](=O)NC(=N)N(N=O)CCC,0.8423486948013306 +CCN=C=S,0.6959282159805298 +CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],0.1976824551820755 +ClCC(=O)OC(C)C,0.439289391040802 +Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,0.5714940428733826 +[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,0.962375283241272 +CCOP(=O)(SC(CC)C)SC(CC)C,0.21813896298408508 +OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0.37314876914024353 +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,0.7425406575202942 +Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],0.41610750555992126 +CN(N=Nc1ccc(cc1)Br)C,0.6820443868637085 +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],0.07254716008901596 +COc1ccc(cc1)OC,0.21320180594921112 +O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,0.47211360931396484 +CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,0.11351275444030762 +[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,0.0537940077483654 +C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,0.745019793510437 +C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,0.7601202726364136 +CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,0.5030633211135864 +OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,0.7429079413414001 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.15855489671230316 +OCNC(=O)C=C,0.1970748007297516 +CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,0.6486204862594604 +[O-][N+](=O)c1cccc(c1C)N,0.8852807283401489 |