path: root/models/mutagenicity-mp2d/crossvalidation/5/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
COC(=O)c1ccccc1CS(=O)(=O)N,,0,0.3597670835731642,0.06880434499826432,0.42857142857142855,34
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,,0,1.0,0.0,1.0,3
O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,,1,0.0,1.0,1.0,2
Cc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.7000000000000001,0.7,5
O=C(Nc1ccc(cc1)O)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,2
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,,0,0.6113424533150462,0.025021183048590225,0.6363636363636364,23
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.3679901760130987,0.6320098239869013,1.0,4
C[N+](Cc1ccccc1)(C)C,,0,0.6401764597132529,0.21696639742960416,0.8571428571428571,30
CNC(=O)N(c1ccccc1)c1ccccc1,,0,0.4269322588849112,0.07306774111508876,0.5,16
Nc1cccc2c1cc1ccccc1c2,,1,0.03814538916003083,0.8368546108399691,0.875,20
ONC(=O)Cc1cn(cn1)N=O,,,,,0.21428571428571427,1
c1ccc2-c3ncsc3CCc2n1,,,,,0.5882352941176471,1
ClC#N,,,,,,0
COC=C,,,,,0.25,1
ClC1=CC(=O)C(C1=O)(Cl)Cl,,,,,0.5555555555555556,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,,0,0.26420866266287757,0.16436276590855098,0.42857142857142855,13
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,,1,0.13928456380826712,0.8607154361917329,1.0,41
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,,0,0.35712578285605007,0.10441267868241144,0.46153846153846156,4
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,6
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,0.6470588235294118,0.6470588235294118,2
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,,1,0.06144929167311453,0.5294597992359764,0.5909090909090909,9
O=CC1=CCC(CC1)C(=C)C,,0,0.942267837757821,0.057732162242179016,1.0,9
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.42857142857142855,0.0,0.42857142857142855,6
CN(c1[nH]cnc2-c1ncn2)C,,1,0.0,0.5454545454545454,0.5454545454545454,2
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,,0,0.21621621621621623,0.0,0.21621621621621623,3
Brc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.05335365853658537,0.6466463414634147,0.7,14
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.05321624965139477,0.7467837503486051,0.8,15
OC(=O)C(F)(F)F,,,,,,0
OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.0,0.8695652173913043,0.8695652173913043,10
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,,1,0.0,0.7777777777777778,0.7777777777777778,8
CCNS(=O)(=O)c1ccc(cc1)C,,0,0.40920355430317235,0.20618106108144313,0.6153846153846154,43
c1ccc2c(c1)cc(cc2)OCC1CO1,,1,0.0,1.0,1.0,9
O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,6
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,,0,0.6846075134098999,0.3153924865901002,1.0,48
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,0,0.3,0.0,0.3,4
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,,1,0.46448087431693985,0.53551912568306,1.0,4
Cc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,7
C[n+]1c2ccccc2cc2c1cccc2.Cl,,1,0.0,0.8888888888888888,0.8888888888888888,7
Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,,0,0.21428571428571427,0.0,0.21428571428571427,2
Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,,1,0.08772820301121916,0.3567162414332253,0.4444444444444444,93
C/N=N/O.[K+],,1,0.0,0.8000000000000002,0.8,2
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.8181818181818182,0.0,0.8181818181818182,6
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,,1,0.0,0.6111111111111112,0.6111111111111112,2
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,,1,0.0,1.0,1.0,20
Clc1ccc(c(c1)Cl)C(=O)Cl,,1,0.24331550802139038,0.48395721925133695,0.7272727272727273,3
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,,0,0.7098150782361309,0.2901849217638691,1.0,5
NCCS,,,,,0.25,1
C=CCC[C@H]1CO1,,0,0.3232356988401808,0.27676430115981915,0.6,26
CC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.4434527019329359,0.2624296510082406,0.7058823529411765,8
CCCCN(CC(OCc1ccccc1)CO)N=O,,1,0.02447242781662291,0.42552757218337706,0.45,48
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,,1,0.13928456380826712,0.8607154361917329,1.0,41
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.2444871987934092,0.6646037102974999,0.9090909090909091,82
ClCN1C(=O)c2c(C1=O)cccc2,,0,0.31208977276381117,0.18791022723618883,0.5,19
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,,0,1.0,0.0,1.0,8
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,,1,0.0,0.5625,0.5625,2
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6842105263157895,0.6842105263157895,2
CCCCCCCCCc1ccc(cc1)O,,0,0.6923076923076924,0.0,0.6923076923076923,5
CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,,0,0.5238095238095238,0.0,0.5238095238095238,2
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,,1,0.11934260396635908,0.4362129515891965,0.5555555555555556,269
NCCCCCCCCCCC(=O)O,,0,0.5887898373993682,0.036210162600631854,0.625,40
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.0,0.9,0.9,11
ClC(C(Cl)Cl)Cl,,,,,0.25,1
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,,1,0.1461345327204666,0.5811381945522607,0.7272727272727273,6
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,,1,0.11068930203518132,0.17502498367910435,0.2857142857142857,13
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,1,0.3458711629917855,0.6541288370082144,1.0,4
OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,,0,0.6875,0.0,0.6875,2
O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,,1,0.07766990291262138,0.7223300970873788,0.8,22
Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,,0,0.27874660553481645,0.1587533944651836,0.4375,43
O=C/C(=C(/C(=O)O)\Cl)/C,,1,0.0,0.5454545454545454,0.5454545454545454,3
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,,1,0.0,0.7777777777777779,0.7777777777777778,2
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,,0,0.2185888165845957,0.14983223604698326,0.3684210526315789,13
COc1nsc2c1cc(OCC1CO1)cc2,,1,0.0,1.0,1.0,8
C#CCOCC[n+]1ccccc1/C=N/O,,0,0.3333333333333333,0.0,0.3333333333333333,4
C=CC#N,,0,0.4,0.0,0.4,3
CCCC[C@H](CO)CC,,0,0.5714285714285714,0.0,0.5714285714285714,2
OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,,0,0.48049969353832983,0.019500306461670155,0.5,48
NCCCl,,1,0.08974358974358973,0.24358974358974353,0.3333333333333333,4
Cc1cccs1,,,,,0.2857142857142857,1
OCc1ccc(cc1)O,,0,0.3565010162735972,0.1434989837264028,0.5,130
CCCCCN(CCCCO)N=O,,1,0.23835778842804742,0.6707331206628617,0.9090909090909091,24
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,,0,0.3042025315293183,0.26722603989925314,0.5714285714285714,18
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,4
CN(c1ccc(nn1)NN)C[C@H](O)C,,,,,0.5294117647058824,1
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,,0,0.8883100817033314,0.07002325163000198,0.9583333333333334,28
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,,0,0.7700569952300578,0.10494300476994238,0.875,13
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,,1,0.14009962640099627,0.5027575164561466,0.6428571428571429,5
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,,0,0.4997187420457821,0.04573580340876331,0.5454545454545454,94
COC(C(Cl)Cl)(F)F,,,,,,0
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,,0,0.43045355027544674,0.10800798818609167,0.5384615384615384,40
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,,0,1.0,0.0,1.0,6
CC(=O)OCc1ccco1,,1,0.17885108549987136,0.23781558116679535,0.4166666666666667,21
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.7857142857142857,0.7857142857142857,8
CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,0,0.3804347826086957,0.20780051150895143,0.5882352941176471,3
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,,1,0.0,1.0,1.0,9
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.2548197250192184,0.21184694164744824,0.4666666666666667,11
ClC(C(=O)C)Cl,,0,0.2974358974358974,0.20256410256410254,0.5,12
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,,0,1.0,0.0,1.0,2
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,,1,0.0,0.7368421052631579,0.7368421052631579,3
COC(=O)c1ccc(cc1)C=O,,0,0.467744792739156,0.13225520726084397,0.6,58
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.046520214140668266,0.5534797858593317,0.6,9
Oc1ncc(c(n1)O)F,,0,0.23528447286440404,0.1813821938022627,0.4166666666666667,4
C1=C[C@@H]2[C@H](C=C1)O2,,1,0.14414414414414417,0.1891891891891892,0.3333333333333333,4
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,,1,0.0,1.0,1.0,3
O=Cc1ccc(cc1)O,,0,0.3523442106710383,0.14765578932896165,0.5,113
Nc1ncnc2c1ncn2Cc1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,5
S=c1scc(s1)c1ccccc1,,,,,,0
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.1760140811264901,0.8239859188735099,1.0,10
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,,1,0.0,0.75,0.75,9
C=CC(=O)OCCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,6
CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,,1,0.0,0.7058823529411765,0.7058823529411765,3
ONc1ccc(cc1)Sc1ccccc1,,1,0.09361617793794082,0.5313838220620593,0.625,32
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,,1,0.29211902504663745,0.3078809749533625,0.6,6
OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.44444444444444436,0.0,0.4444444444444444,4
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,,1,0.084757100057833,0.915242899942167,1.0,34
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,11
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8695652173913043,0.8695652173913043,2
Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.2689376483800279,0.731062351619972,1.0,215
Clc1cc(N)c(c(c1)C(=O)O)Cl,,0,0.3515086435080503,0.1484913564919497,0.5,36
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,,1,0.0,0.7083333333333334,0.7083333333333334,10
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,,0,0.5509421742412322,0.3379467146476567,0.8888888888888888,12
CN(CCN(c1ccccn1)Cc1cccs1)C,,0,0.6190476190476191,0.0,0.6190476190476191,3
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,,0,0.5862068965517241,0.0,0.5862068965517241,3
c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,,1,0.0,0.6363636363636364,0.6363636363636364,5
C=COC(=O)C=C,,0,0.24039293508383797,0.059607064916162036,0.3,24
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,,1,0.09656065817783038,0.474867913250741,0.5714285714285714,277
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.5789473684210527,0.5789473684210527,6
CN(P(=O)(N(C)C)N(C)C)C,,,,,0.42857142857142855,1
N#N=NCC(Cn1cnc2c1ncnc2N)O,,1,0.0,0.7,0.7,3
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.02857932973958987,0.9714206702604101,1.0,88
CNC=O,,,,,,0
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,,0,1.0,0.0,1.0,3
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.07831362595183558,0.9216863740481644,1.0,11
C[C@H](CCC(=O)c1cocc1)O,,,,,,0
OCc1ccc(cc1)OC,,1,0.24605551212826712,0.2539444878717329,0.5,141
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,,0,0.8269230769230768,0.0,0.8269230769230769,2
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,,0,0.38461538461538464,0.0,0.38461538461538464,6
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,,0,1.0,0.0,1.0,3
CN1CCN(CC1)C,,0,0.5049773755656108,0.09502262443438912,0.6,11
Nc1ccc(c(c1)C)c1ccc(cc1C)N,,1,0.0,0.6666666666666666,0.6666666666666666,3
OC(=O)c1ccc(cc1)C(=O)O,,0,0.8,0.0,0.8,7
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,,0,0.332126790743545,0.286920828304074,0.6190476190476191,16
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.08465103689002085,0.804237851998868,0.8888888888888888,29
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,0.8181818181818182,0.8181818181818182,9
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+],,1,0.08952551477170993,0.8628554376092423,0.9523809523809523,10
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,,1,0.07374728386119707,0.9262527161388029,1.0,23
ClC(C(Cl)(Cl)Cl)Cl,,,,,,0
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,,1,0.130119087636607,0.7646177544686562,0.8947368421052632,29
CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,,,,,0.5,1
BrC1=C(Br)C(=O)OC1,,1,0.0,0.3076923076923077,0.3076923076923077,3
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714286,0.9285714285714286,7
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.14732630927978674,0.8526736907202133,1.0,59
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,1.0,0.0,1.0,3
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,,1,0.09330143540669857,0.45215311004784686,0.5454545454545454,8
OC(=O)c1cccc2c1nccc2,,0,0.37230590961761295,0.22769409038238703,0.6,5
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,,1,0.0936488465093611,0.2140434611829466,0.3076923076923077,7
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,,0,1.0,0.0,1.0,9
OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,,0,0.3625208612984228,0.0574791387015772,0.42,17
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,,1,0.28409090909090906,0.34090909090909083,0.625,9
CS(=O)(=O)C,,,,,,0
C[C@H](C(=O)NCc1ccccc1)Br,,1,0.0,1.0,1.0,7
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,,0,0.3018372095664538,0.16482945710021288,0.4666666666666667,33
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,,1,0.08708659241009861,0.44624674092323474,0.5333333333333333,373
N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,,0,0.3049629037081238,0.11811401936879931,0.4230769230769231,47
COc1ccc(cc1)N.Cl,,1,0.0,0.875,0.875,8
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.04848168669497014,0.8681849799716964,0.9166666666666666,17
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,0,0.4768211920529801,0.2731788079470199,0.75,3
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,1.0,1.0,6
Nc1nc2c(n1C)c(C)cc1c2nccn1,,1,0.0,0.7857142857142857,0.7857142857142857,9
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],,1,0.15169756802311582,0.5149690986435509,0.6666666666666666,4
CC(=C)C#N,,0,0.375,0.0,0.375,2
ClCc1c2ccccc2cc2c1cccc2,,1,0.19736688803448674,0.6915220008544021,0.8888888888888888,9
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,,1,0.09726095973682329,0.7027390402631768,0.8,7
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,,1,0.0,0.8571428571428571,0.8571428571428571,10
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,,1,0.050429231723215354,0.8829041016101179,0.9333333333333333,17
COc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,1.0,1.0,4
ONc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.55,0.55,8
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,,1,0.26666666666666666,0.7333333333333333,1.0,2
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,,1,0.0776705822078659,0.5334405289032453,0.6111111111111112,37
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,,1,0.0,1.0,1.0,17
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,,0,0.4364468057428375,0.04355319425716239,0.48,10
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,,0,0.5509421742412322,0.3379467146476567,0.8888888888888888,12
CC(OC(=O)C(=C)C)C,,0,0.4146819830188269,0.08531801698117306,0.5,26
Cc1ncc(nc1)C,,0,0.6666666666666666,0.0,0.6666666666666666,2
C/C=C\C=C/C(=O)O,,0,0.875,0.0,0.875,2
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.033418618591007386,0.7847631995908109,0.8181818181818182,44
n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,,1,0.185480093676815,0.7145199063231851,0.9,5
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],,0,0.51210752332007,0.09658812885384312,0.6086956521739131,32
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,,0,0.42519960142037166,0.10421216328551072,0.5294117647058824,33
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.20665755660201143,0.7933424433979885,1.0,13
CCc1ccc(nc1)C,,0,0.46247163264113467,0.12086170069219876,0.5833333333333334,12
Nc1ccc(c(c1)N)C,,1,0.0,0.6666666666666666,0.6666666666666666,7
C1CCCO1,,0,0.3556574590346435,0.24434254096535651,0.6,22
Brc1cc(Br)c(c(c1)Br)O,,0,0.44444444444444436,0.0,0.4444444444444444,11
O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.8181818181818182,0.0,0.8181818181818182,13
ClC(c1ccccc1)C(=O)Cl,,1,0.08631211857018307,0.9136878814298168,1.0,6
Fc1cccc2c1c1cccnc1cc2,,1,0.0,0.7857142857142857,0.7857142857142857,7
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,,1,0.24407425206421082,0.4225924146024558,0.6666666666666666,62
BrCCCCCCCC(=O)O,,0,0.5686733518577723,0.05632664814222773,0.625,37
C/C=C/C=O,,1,0.08829093966785789,0.911709060332142,1.0,16
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,,1,0.0,0.2857142857142857,0.2857142857142857,2
CCCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,6
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,,1,0.0967016016977942,0.1890126840164915,0.2857142857142857,10
CCNc1nc(NC(C)C)nc(n1)O,,0,0.5714285714285714,0.0,0.5714285714285714,3
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6875,0.0,0.6875,2
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,0,0.5421940928270043,0.45780590717299574,1.0,6
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,,0,1.0,0.0,1.0,2
CC(OOC(C)(C)C)(C)C,,0,0.4451612903225806,0.15483870967741933,0.6,4
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,1.0,0.0,1.0,24
c1ccc(cc1)c1ccccc1,,1,0.2928571428571428,0.7071428571428572,1.0,20
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,,1,0.26993746401385815,0.3209716268952328,0.5909090909090909,12
CC(Cc1ccccc1)N,,0,0.2971740967775604,0.20282590322243957,0.5,39
O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,,1,0.09529256371358766,0.4310232257600965,0.5263157894736842,54
c1cnc2c(c1)c1CCC3C(c1cc2)O3,,1,0.2939717522118001,0.47073413014114096,0.7647058823529411,5
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,,1,0.09619084263178146,0.4255482878030012,0.5217391304347826,3
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,,0,0.4175594693992188,0.24910719726744787,0.6666666666666666,14
OC(=O)CCCC[C@H]1SSCC1,,0,0.45454545454545453,0.0,0.45454545454545453,24
OCc1c(CO)cnc(c1O)C.Cl,,,,,0.9090909090909091,1
OC[C@@H](CCl)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,8
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,,0,0.8357571506464513,0.16424284935354871,1.0,29
CNC(=O)O/N=C/C(SC)(C)C,,0,0.9092537313432837,0.09074626865671642,1.0,6
ClCCNc1ccc(cc1)CCCC(=O)O,,1,0.18124975119082404,0.44375024880917596,0.625,10
CN(/N=N/c1[nH]cnc1C(=O)N)C,,,,,,0
Fc1ccc2c(c1)cccn2,,1,0.0,0.75,0.75,9
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,,0,1.0,0.0,1.0,4
O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.0,0.6666666666666666,0.6666666666666666,9
CCSCSP(=S)(OCC)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2
COCCOCCOCCOC,,0,0.689655172413793,0.3103448275862069,1.0,3
c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,,1,0.0,0.9,0.9,9
Cc1cc2ccccc2c(c1)[N+](=O)[O-],,1,0.07401566524733218,0.7116986204669535,0.7857142857142857,21
COc1c2ccccc2[n+](c2c1cco2)[O-],,1,0.2156589152435804,0.3954521958675307,0.6111111111111112,26
Nc1ccc(cc1)Nc1ccccc1,,0,0.40404040404040403,0.2626262626262626,0.6666666666666666,5
CCC(c1ccc(cc1)O)(C)C,,0,0.5137589635665755,0.06957436976675785,0.5833333333333334,74
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,0.88011417697431,0.11988582302568983,1.0,8
CCCCOC(=O)C=C,,0,0.9,0.0,0.9,7
CCOCCOC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,2
[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,,1,0.14740500612124185,0.5584773468199347,0.7058823529411765,10
[O-][N+](=O)c1scc(c1)C(=O)N,,1,0.0,0.5625,0.5625,2
Nc1ccc(cc1)Oc1ccccc1,,1,0.2022545693334793,0.6727454306665208,0.875,7
Nc1cccc2c1snc2,,1,0.09498531434715814,0.4764432570814133,0.5714285714285714,95
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,,0,0.5605686921491329,0.4394313078508672,1.0,29
n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.185480093676815,0.7145199063231851,0.9,5
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,,1,0.10181721970289857,0.1981827802971014,0.3,17
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,,1,0.30833220530868904,0.6227022774499316,0.9310344827586207,3
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,,0,0.5126937127149535,0.1539729539517132,0.6666666666666666,13
ClCC(Cl)(Cl)Cl,,,,,,0
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.95,0.95,10
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,,1,0.04952992432928228,0.5933272185278606,0.6428571428571429,13
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,,1,0.11179246171664402,0.40994666871813856,0.5217391304347826,234
COc1ccccc1[N+](=O)[O-],,1,0.2066842105263158,0.5433157894736841,0.75,7
Nc1sc2c(-c3cccnc3CC2(C)C)n1,,1,0.15081967213114755,0.4602914389799637,0.6111111111111112,3
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],,1,0.2511901428171381,0.49880985718286197,0.75,3
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,,0,0.4140472375100298,0.1692860958233036,0.5833333333333334,23
COc1ccc(cc1)[N+](=O)[O-],,1,0.18499944789640319,0.633182370285415,0.8181818181818182,10
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,,0,0.8123074688909664,0.12886900169726895,0.9411764705882353,4
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,,1,0.0,0.5789473684210527,0.5789473684210527,2
OCCc1ccccc1,,0,0.26149805919712993,0.23850194080287013,0.5,66
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,,1,0.04855225988700565,0.5764477401129944,0.625,14
OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],,0,0.8571428571428571,0.0,0.8571428571428571,12
CCOc1ccc(cc1)NO,,1,0.15641141545336004,0.26025525121330667,0.4166666666666667,45
Nc1cccc2c1cccn2,,1,0.30568181818181817,0.4443181818181818,0.75,8
C[C@H](CBr)O,,0,0.23772609819121446,0.1908453303802141,0.42857142857142855,17
O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,,1,0.0824175824175824,0.18074031231925966,0.2631578947368421,3
FC(C(C(Cl)(F)F)(F)F)Cl,,,,,0.2222222222222222,1
CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,,0,0.3351924989608807,0.10230750103911923,0.4375,45
Clc1ccc(c(c1)C(=O)O)O,,0,0.3897558222558733,0.1102441777441267,0.5,102
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,6
Clc1cc(Cl)c2c(c1)c(N)sn2,,1,0.2843008460025436,0.28712772542602777,0.5714285714285714,15
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],,1,0.021832001401560584,0.6704756909061317,0.6923076923076923,35
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,,1,0.14459999608766244,0.4869789512807587,0.631578947368421,9
CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,,1,0.10018204654452657,0.2634543170918371,0.36363636363636365,56
C1CC=C2C(C1)CCc1c2cccc1,,1,0.0,0.3157894736842105,0.3157894736842105,2
Oc1c2ccccc2nc2c1cco2,,1,0.20793950850661624,0.47956049149338364,0.6875,3
[S-]C(=S)NC.[Na+],,,,,,0
[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5909090909090909,0.0,0.5909090909090909,3
Clc1cccnc1,,0,0.3582426996236768,0.1417573003763232,0.5,28
OC1C=Cc2c(C1O)c1cccnc1cc2,,1,0.12234048930823156,0.4685686016008593,0.5909090909090909,133
CC(C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,5
COc1cccc2c1C1(C)OOC1(O2)C,,1,0.2061855670103093,0.4604810996563574,0.6666666666666666,3
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,,1,0.2782474817787241,0.601752518221276,0.88,4
N/N=c/1\sc2c(n1C)cccc2.Cl,,0,0.5032888711693553,0.41337779549731135,0.9166666666666666,8
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,0,0.37691142030582725,0.3289709326353492,0.7058823529411765,4
CN(/C=N/c1ccc(cc1C)Cl)C,,0,0.25814727532320597,0.05435272467679402,0.3125,17
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,,0,0.631578947368421,0.3684210526315789,1.0,2
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.46448087431693985,0.53551912568306,1.0,4
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,,1,0.0,0.6,0.6,2
OC(C1CO1)CO,,0,0.52,0.4800000000000001,1.0,5
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,,1,0.2099656306259392,0.7900343693740608,1.0,8
ClCC(=O)Nc1c(CC)cccc1CC,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2
OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,,0,0.5403170189351867,0.09604661742844958,0.6363636363636364,35
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],,1,0.1480662203343962,0.8519337796656038,1.0,26
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.1532285610228893,0.47835038634553184,0.631578947368421,162
Oc1cc(=O)[nH]c(n1)N,,0,0.25,0.0,0.25,3
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,,0,0.7272727272727273,0.0,0.7272727272727273,2
CCNc1ccccc1,,1,0.24115027009716639,0.3588497299028336,0.6,44
CC(=O)c1cccn1[N+](=O)[O-],,1,0.0,0.35714285714285715,0.35714285714285715,3
Fc1cnc2c(c1)cc(c1c2cccc1)F,,0,0.45213518099547506,0.3170955882352941,0.7692307692307693,5
Fc1ccc(c(c1)F)N,,1,0.09837942260222517,0.4571761329533304,0.5555555555555556,14
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,,0,0.22151473014589887,0.09427474353831165,0.3157894736842105,6
OC(=O)CCC(=O)O.[Na+],,0,1.0,0.0,1.0,2
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,1.0,0.0,1.0,2
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.7,0.0,0.7,2
OC(=O)CCCC(=O)O,,0,0.5140794355037603,0.08592056449623954,0.6,45
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,,1,0.13329278129669545,0.7238500758461617,0.8571428571428571,5
CCOC(=O)c1ccc(cc1)N(C=O)O,,0,0.3144062127377316,0.12309378726226841,0.4375,30
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,,0,0.7432762836185818,0.12036008001778173,0.8636363636363636,8
OCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.41339887961586835,0.5866011203841317,1.0,16
CN(C=O)N,,,,,,0
O=Nc1cc(ccc1C)[N+](=O)[O-],,1,0.10579203431301368,0.4326695041485248,0.5384615384615384,470
CC(=O)OO,,0,0.2857142857142857,0.0,0.2857142857142857,5
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,,1,0.1259524763613146,0.2858122295210383,0.4117647058823529,25
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,4
O=CC=C(C)C,,1,0.12079089275014981,0.2792091072498502,0.4,9
COC(=O)c1sccc1S(=O)(=O)N,,0,0.46666666666666673,0.0,0.4666666666666667,5
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,,1,0.25339366515837103,0.746606334841629,1.0,3
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,,0,1.0,0.0,1.0,4
FC(I)(F)F,,,,,,0
Oc1ccc2c(c1)oc(=O)cc2C,,0,0.625,0.0,0.625,2
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,0,0.3804347826086957,0.20780051150895143,0.5882352941176471,3
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,,1,0.24965165374129766,0.305903901814258,0.5555555555555556,8
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,,0,0.6,0.0,0.6,16
ClCc1ccc(cc1)Br,,0,0.3638352817513744,0.20759328967719698,0.5714285714285714,51
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,3
CCOc1ccc(cc1N)N,,1,0.17057627581965112,0.5566964514530761,0.7272727272727273,5
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,,0,0.4019156611518846,0.16058433884811543,0.5625,5
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,,0,0.5032028482214868,0.4967971517785132,1.0,18
NC(=S)NCC=C,,0,0.17288135593220338,0.09984591679506932,0.2727272727272727,3
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,,0,0.5674124102997046,0.4325875897002955,1.0,6
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,,1,0.0816676498092485,0.2516656835240848,0.3333333333333333,9
Fc1ccccc1C(=O)c1c(C)nn(c1N)C,,1,0.15806082071284425,0.20557554292351943,0.36363636363636365,6
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,,1,0.0,0.8260869565217391,0.8260869565217391,3
CC(=O)c1ccncc1,,0,0.248244553519385,0.19619989092505946,0.4444444444444444,20
OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N,,0,0.761904761904762,0.0,0.7619047619047619,2
BrCc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,3
CC(=O)Nc1cccc(c1)O,,1,0.3443741559456962,0.4738076622361219,0.8181818181818182,8
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,,0,0.75,0.0,0.75,3
Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,,1,0.046200710805300214,0.41533775073316137,0.46153846153846156,75
C=CCCC1CO1,,0,0.3232356988401808,0.27676430115981915,0.6,26
Clc1ccc(c(c1)N)C,,1,0.25248752126640867,0.2859740171951298,0.5384615384615384,149
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,,,,,0.5,1
C[C@H]([C@H](O)C)O,,0,0.7131950629851126,0.28680493701488735,1.0,18
c1ccc2c(c1)[nH]cn2,,1,0.15932462315207757,0.26924680541935103,0.42857142857142855,52
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,,1,0.11086521876322124,0.8891347812367788,1.0,52
Oc1cc(O)c2c(n1)cccc2,,1,0.19474562813433435,0.34371591032720417,0.5384615384615384,133
CC1(OC1)c1ccccc1,,1,0.1395021136683889,0.860497886331611,1.0,6
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,,0,0.7692307692307693,0.0,0.7692307692307693,7
O=C(C1(C)OC1)NCc1ccccc1,,1,0.2903144629556453,0.7096855370443547,1.0,31
Cc1ccc(c(c1)C)[N+](=O)[O-],,1,0.18660625594042782,0.5406664713322995,0.7272727272727273,12
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6237807970262307,0.37621920297376926,1.0,55
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,,0,0.65,0.0,0.65,4
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.027048426369966502,0.8896182402967002,0.9166666666666666,65
Cc1cc(C)cc(c1)C,,0,0.6,0.0,0.6,3
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,,0,0.8585827451243705,0.08259372546386475,0.9411764705882353,7
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,1,0.18181818181818182,0.38961038961038963,0.5714285714285714,2
Oc1cccc(c1)[N+](=O)[O-],,1,0.21013233741982623,0.5171403898529009,0.7272727272727273,14
C/C=C/c1ccc(cc1OC)OC,,1,0.33008534850640114,0.41991465149359886,0.75,5
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.1860706321630452,0.6139293678369548,0.8,4
C=CCc1cc(OC)c2c(c1)OCO2,,0,0.6153846153846154,0.0,0.6153846153846154,2
O=C1C=CC(=O)c2c1c(O)ccc2O,,1,0.299151248391333,0.40084875160866695,0.7,29
OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,,,,,0.42857142857142855,1
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],,1,0.0,0.9230769230769231,0.9230769230769231,9
COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,,0,0.45833333333333326,0.0,0.4583333333333333,8
CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,,0,0.3856817464447497,0.07585671509371188,0.46153846153846156,5
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,,1,0.08529496402877698,0.7382344477359288,0.8235294117647058,12
O/N=C(/c1ccc(c(c1)O)O)\N,,1,0.0,0.7272727272727273,0.7272727272727273,2
O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,,1,0.20195838433292534,0.4296205630354957,0.631578947368421,3
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.6666666666666666,0.0,0.6666666666666666,3
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,,1,0.17103093622115695,0.22182620663598587,0.39285714285714285,18
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,,0,0.3935587401663698,0.013848667241037605,0.4074074074074074,29
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,,1,0.051342520942344066,0.6819908123909892,0.7333333333333333,13
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,,1,0.25511867731760046,0.27429308738828195,0.5294117647058824,17
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.1855458119141216,0.6144541880858785,0.8,14
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,,0,1.0,0.0,1.0,14
OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,,0,0.20385204122985573,0.08186224448442996,0.2857142857142857,11
COS(=O)(=O)OC,,1,0.0,0.2857142857142857,0.2857142857142857,2
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,,1,0.0,1.0,1.0,9
Cl[C@@H](C(F)(F)F)Br,,,,,,0
O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,,0,1.0,0.0,1.0,4
CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,,1,0.12524999236898215,0.18725000763101785,0.3125,27
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,,0,0.5157894736842105,0.18421052631578946,0.7,2
OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,,1,0.11552265389675333,0.6344773461032466,0.75,177
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,,1,0.0,0.6875,0.6875,7
[N-]=[N+]=NCc1ccccc1,,1,0.10194877735942737,0.2980512226405726,0.4,6
COc1cc(C=C)ccc1O,,0,0.6428571428571429,0.0,0.6428571428571429,7
c1ccc(cc1)C(c1ccccc1)c1ccccc1,,0,0.2532833319326843,0.24671666806731568,0.5,113
N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,,0,0.4736842105263157,0.0,0.47368421052631576,4
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,,1,0.11285446955520369,0.8871455304447962,1.0,57
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7777777777777777,0.7777777777777778,8
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,,1,0.1546900937950445,0.41197657287162215,0.5666666666666667,7
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,,0,0.4,0.0,0.4,11
O=CC(Cl)(Cl)Cl,,,,,,0
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,,1,0.16757592608769628,0.7848050262932559,0.9523809523809523,59
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],,1,0.0,0.625,0.625,3
COC(=O)c1ccc(cc1)O,,0,0.3967237527922561,0.20327624720774387,0.6,3
Cc1cnc2c(n1)ccc1c2nc(n1C)N,,1,0.051342520942344066,0.6819908123909892,0.7333333333333333,13
CCOC(=O)[C@@H](O)C,,0,0.2990697150702963,0.10093028492970368,0.4,41
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,,1,0.15419371015806577,0.45691740095304534,0.6111111111111112,4
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],,0,0.47935103244837757,0.35398230088495575,0.8333333333333334,2
C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,,0,0.3822885828291929,0.20594671128845413,0.5882352941176471,3
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,,0,0.5294117647058824,0.0,0.5294117647058824,2
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,,1,0.0,1.0,1.0,12
OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,,1,0.03379750847421027,0.2765473191119966,0.3103448275862069,52
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,,0,0.39999999999999997,0.0,0.4,5
CCCCCCC(=O)O,,0,1.0,0.0,1.0,13
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,,0,1.0,0.0,1.0,2
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,2
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,,1,0.0,0.5789473684210527,0.5789473684210527,2
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,,0,0.7432762836185818,0.12036008001778173,0.8636363636363636,8
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,,1,0.05685343196062644,0.2764799013727069,0.3333333333333333,268
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],,1,0.16135295962610893,0.7386470403738911,0.9,10
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],,0,0.4489795918367347,0.12244897959183673,0.5714285714285714,4
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,,0,0.7142857142857143,0.0,0.7142857142857143,2
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,,0,0.6856427488963563,0.31435725110364365,1.0,11
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,2
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],,0,0.7842269980045078,0.16577300199549222,0.95,12
C=CCc1ccc(c(c1)OC)OC,,0,0.6603773584905662,0.1729559748427673,0.8333333333333334,4
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,,0,0.6666666666666666,0.0,0.6666666666666666,3
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,,0,0.5416666666666666,0.0,0.5416666666666666,2
c1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.12704617639872953,0.8729538236012705,1.0,49
OCCCCN(CCO)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,7
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,,1,0.22134421314201577,0.5911557868579844,0.8125,13
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,,1,0.16929158624779295,0.830708413752207,1.0,20
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,,0,0.883602164800764,0.11639783519923595,1.0,8
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,,0,0.26666666666666666,0.23333333333333334,0.5,2
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,,1,0.14493243243243245,0.5050675675675677,0.65,5
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,,0,0.5905511811023623,0.4094488188976378,1.0,4
O=C1C=CC(=O)C1(Cl)Cl,,,,,0.375,1
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,,1,0.0,1.0,1.0,9
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.6666666666666666,0.6666666666666666,12
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,,1,0.0,0.7368421052631579,0.7368421052631579,2
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,7
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,,0,0.25280935013030675,0.0805239832030266,0.3333333333333333,28
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,,1,0.07336817244399965,0.9266318275560003,1.0,26
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4
[O-][N+](=O)c1ccc2c3c1cccc3CC2,,1,0.029051631684359515,0.6376150349823072,0.6666666666666666,25
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,,0,0.489331854314588,0.12831520450894152,0.6176470588235294,3
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,1,0.1557448480413773,0.5942551519586228,0.75,42
BrCc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.07071308311083145,0.8292869168891686,0.9,10
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,22
ONc1nc2c(n1C)cc(cn2)c1ccccc1,,1,0.09737419602312604,0.42894159345055816,0.5263157894736842,23
CCCBr,,1,0.13072877535687452,0.3692712246431255,0.5,9
ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,,,,,0.3333333333333333,1
ICCc1ccccc1,,0,0.2413621888593442,0.18720923971208436,0.42857142857142855,56
C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,,0,0.9599999999999999,0.0,0.96,6
CC(=O)CCOOCCC(=O)C,,0,0.402974354884414,0.025597073687014537,0.42857142857142855,13
C=Cc1cccnc1,,0,0.354159154748907,0.10038629979654748,0.45454545454545453,22
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,,1,0.13661275448759724,0.8633872455124026,1.0,7
c1ccc2c(c1)ccc1c2cccn1,,1,0.056466208180360924,0.9435337918196391,1.0,16
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,,0,0.761904761904762,0.0,0.7619047619047619,8
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,,0,0.7368421052631577,0.0,0.7368421052631579,9
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,,1,0.34028045092108883,0.6597195490789112,1.0,13
CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,,0,0.9047619047619048,0.0,0.9047619047619048,4
COc1nsc2c1c(ccc2)[N+](=O)[O-],,1,0.0,0.6470588235294118,0.6470588235294118,2
O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,,0,0.3932120544382734,0.027840577140673964,0.42105263157894735,11
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.0,0.6818181818181817,0.6818181818181818,6
CC(=O)O.CCCCCCCCCCCCNC(=N)N,,0,0.23986252321596108,0.04585176249832462,0.2857142857142857,44
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,,0,1.0,0.0,1.0,3
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,,0,0.3948067276482738,0.1506478178062716,0.5454545454545454,6
ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.6111111111111112,0.6111111111111112,2
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.19386869189207412,0.8061313081079259,1.0,12
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,,1,0.23646526336957138,0.7635347366304286,1.0,80
N#N=NCC1OC(O)C(C(C1O)O)O,,1,0.07631049532462723,0.34035617134203944,0.4166666666666667,16
ClC(Cl)Cl,,,,,,0
C=CC(=O)OCC(COC(=O)C=C)(C)C,,0,0.6027777777777777,0.175,0.7777777777777778,4
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,1,0.26836024250872825,0.34702437287588717,0.6153846153846154,25
IC(I)I,,,,,,0
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,,1,0.1117748310095513,0.6382251689904487,0.75,14
CCOC[C@H]1CO1,,1,0.0,0.5714285714285714,0.5714285714285714,2
C(C1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,6
CCOP(=S)(SCCl)OCC,,0,0.7272727272727273,0.0,0.7272727272727273,2
N#[N+]c1nc[nH]c1C(=O)N,,,,,,0
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,,1,0.08075524947466908,0.7374265687071491,0.8181818181818182,9
OCCOCC,,0,0.6363636363636364,0.36363636363636365,1.0,5
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.2708344002992422,0.13457100510616324,0.40540540540540543,37
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,,1,0.03387528890706475,0.9661247110929354,1.0,98
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,0.9177287509888372,0.08227124901116287,1.0,10
Nc1ccc2c(n1)no[n+]2[O-],,1,0.0,0.2777777777777778,0.2777777777777778,5
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,,0,0.20403715452398014,0.07374062325379761,0.2777777777777778,14
Nc1ccc2c(c1)ccc1c2cccc1,,1,0.133173774043081,0.866826225956919,1.0,21
OC1C2OC2c2c(C1O)c1cccnc1cc2,,1,0.22479093487750032,0.7752090651224997,1.0,12
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,,0,0.5294117647058824,0.0,0.5294117647058824,2
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,,0,0.7606936416184972,0.23930635838150288,1.0,6
COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,,1,0.12079656341630195,0.31670343658369804,0.4375,11
O=Cc1ccco1,,0,0.3024357766555592,0.09756422334444087,0.4,13
ONc1cc(C)cc(c1)C,,1,0.0,0.6,0.6,2
ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,,,,,,0
CC(CC(=O)Nc1snc2c1cccc2)C,,0,0.49713780489600035,0.19036219510399954,0.6875,7
Cc1nc2c(s1)cccc2,,0,0.3707688064827856,0.09589786018388106,0.4666666666666667,11
OCCN1CCNCC1,,1,0.3174603174603175,0.39682539682539686,0.7142857142857143,2
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,,0,0.8636363636363638,0.0,0.8636363636363636,4
Nc1cc(Cl)c(c(c1)Cl)Cl,,0,0.34552786366549115,0.27947213633450885,0.625,54
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,,0,0.3510139418677487,0.029938439084632222,0.38095238095238093,12
O=C1CC(=NN1c1ccccc1)C,,,,,0.21428571428571427,1
c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,,1,0.0,0.6818181818181818,0.6818181818181818,5
N/C(=N\OS(=O)(=O)O)/c1ccccc1,,1,0.15151515151515152,0.2651515151515152,0.4166666666666667,2
Clc1nncc2c1ccnc2,,0,0.6923076923076923,0.0,0.6923076923076923,2
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,,0,0.47625129616119805,0.3858176693560433,0.8620689655172413,4
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,,1,0.14979728569369619,0.31686938097297046,0.4666666666666667,73
CC/C=C/CC/C=C/C=O,,1,0.31257903207265203,0.4374209679273479,0.75,17
CCO[Si](OCC)(OCC)C,,,,,,0
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,7
Cc1ccccc1S(=O)(=O)N,,0,0.3407806211607488,0.19768091730078954,0.5384615384615384,55
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,,1,0.0,0.875,0.875,2
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.1374621822840505,0.546748344031739,0.6842105263157895,36
O=CC(=C(C)C)Cl,,1,0.0,0.375,0.375,5
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,,1,0.0,0.8461538461538461,0.8461538461538461,14
S=C=NCCc1ccccc1,,0,0.18952708371264454,0.14380624962068878,0.3333333333333333,25
Clc1ccc(c(c1)C)N,,1,0.20181248335191374,0.2981875166480863,0.5,147
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],,1,0.03280372306332631,0.9671962769366736,1.0,81
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,,1,0.06448141382480149,0.9355185861751986,1.0,42
CNC(=O)ON(C(=O)NC)C(=O)C,,1,0.2864194097813619,0.3289652056032535,0.6153846153846154,6
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,,1,0.18494019162970032,0.3150598083702997,0.5,40
Cc1ccccc1OC[C@H]1CO1,,1,0.0,0.6428571428571429,0.6428571428571429,6
CCCCCCCCCCCCCN1CC(C)OC(C1)C,,0,0.5489096500482344,0.051090349951765576,0.6,72
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,,0,0.7307692307692307,0.0,0.7307692307692307,3
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.4782608695652174,0.0,0.4782608695652174,4
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,,1,0.03332879880288396,0.8757621102880252,0.9090909090909091,26
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.06811257084821283,0.8318874291517871,0.9,11
CCOCN(c1c(C)cccc1CC)C(=O)CCl,,1,0.0,0.631578947368421,0.631578947368421,2
O=C(Nc1ccc(cc1)Cl)CCC(=O)O,,0,0.7857142857142857,0.0,0.7857142857142857,3
CC(CON=O)C,,1,0.0,0.4444444444444444,0.4444444444444444,5
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,,1,0.0,0.9642857142857143,0.9642857142857143,9
COc1nsc2c1ccc(c2)[N+](=O)[O-],,1,0.0,0.75,0.75,3
c1ccc(cc1)NNc1ccccc1,,1,0.19097790145223073,0.4090220985477693,0.6,59
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,3
O=CC(C)C,,,,,0.42857142857142855,1
C[C@@H](ON=O)CC,,1,0.0,0.4,0.4,3
O1CCOCC1,,0,0.75,0.25,1.0,4
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,1,0.2571514863873668,0.4701212408853605,0.7272727272727273,5
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.11495814159782668,0.8850418584021732,1.0,29
CCCOC(=O)C(=C)C,,0,0.6674819948362549,0.059790732436472344,0.7272727272727273,11
CCn1c(N)nc2c1ccc1c2nc(cn1)C,,1,0.18405509726572952,0.8159449027342704,1.0,46
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,,,,,0.2222222222222222,1
[O-][N+](=O)c1ccccc1C(F)(F)F,,0,0.41770848654213855,0.19767612884247684,0.6153846153846154,6
Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],,1,0.05376376208106159,0.8212362379189384,0.875,47
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,,0,0.5734513713237117,0.18412438625204583,0.7575757575757576,2
OC(=O)CCCc1c[nH]c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],,1,0.0,0.8666666666666668,0.8666666666666667,6
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],,1,0.3583617747440273,0.6416382252559727,1.0,4
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,,1,0.0,1.0,1.0,30
Nc1ccc(c(c1)C(F)(F)F)Cl,,1,0.19610314031229098,0.3038968596877091,0.5,87
NCCc1ccc(c(c1)O)O,,0,0.3368163396458931,0.1631836603541069,0.5,60
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,,1,0.1246886753928928,0.8753113246071073,1.0,20
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,,1,0.0,0.8181818181818182,0.8181818181818182,9
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,,1,0.0,0.65,0.65,4
OCC12OOC2(C)c2c(O1)cccc2,,1,0.2576180971390552,0.475715236194278,0.7333333333333333,3
Cc1c(N)cccc1Cl,,1,0.1832760911323548,0.3167239088676452,0.5,164
CCCCCCCCSCN1C=CN(C1)C,,0,0.2555584807218247,0.03015580499246105,0.2857142857142857,10
Cc1ccc2c(c1)c1cc(C)ccc1cc2,,1,0.13054805094558083,0.7444519490544191,0.875,20
NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,,1,0.11261751516975976,0.38738248483024024,0.5,63
COc1c(Cl)ccc(c1C(=O)O)Cl,,0,0.49100771129900034,0.08042086012957103,0.5714285714285714,27
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,,1,0.0,0.5357142857142857,0.5357142857142857,2
Clc1ccc(c(c1Cl)O)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3
Oc1nc2c(o1)cccc2,,0,0.38461538461538464,0.0,0.38461538461538464,8
COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],,0,0.5,0.0,0.5,24
Cc1ccc2c(c1)nn[nH]2,,1,0.26224886049165,0.2832056849628954,0.5454545454545454,98
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,,0,0.4496591286934294,0.4253408713065706,0.875,8
Cn1cnc2c1c(=O)n(C)c(=O)n2C,,0,0.6,0.0,0.6,2
O=C(Nc1ccccc1C)CC(=O)C,,0,0.4737295434969853,0.19293712316968128,0.6666666666666666,3
C[C@@H]1O[C@@H](C)CN(C1)N=O,,1,0.0,1.0,1.0,2
COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,,1,0.15575226402375686,0.32700635666589833,0.4827586206896552,19
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,,0,0.47446241298498204,0.07553758701501798,0.55,36
OC(=O)CN(CC(=O)O)CC(=O)O,,0,0.8,0.0,0.8,2
c1ccc2c(c1)Sc1c(O2)cccc1,,1,0.17906518535688862,0.1959348146431114,0.375,20
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,,0,0.7725146039238509,0.2274853960761492,1.0,45
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,,0,0.6521739130434783,0.0,0.6521739130434783,2
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,,1,0.0,0.8235294117647058,0.8235294117647058,8
O1C[C@@H]1COc1ccccc1,,1,0.0,0.8888888888888887,0.8888888888888888,15
COP(=O)(OC)OC,,0,0.5,0.0,0.5,7
[O-][N+](=O)c1cccc2c1cccc2C,,1,0.0375068946497518,0.9624931053502482,1.0,28
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,,1,0.0,0.9444444444444443,0.9444444444444444,16
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,,1,0.0817824377457405,0.14678899082568808,0.22857142857142856,3
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,,0,1.0,0.0,1.0,3
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,,1,0.0,0.8571428571428571,0.8571428571428571,5
Cc1ccc(cc1)N(C(=O)C)O,,0,0.38026607538802665,0.2560975609756097,0.6363636363636364,5
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],,1,0.08186405237097964,0.7076096318395466,0.7894736842105263,8
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,,0,1.0,0.0,1.0,4
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,,0,0.34027083200785585,0.10972916799214415,0.45,62
OCCOc1ccccc1,,0,0.2525698475490872,0.14743015245091287,0.4,48
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,11
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.295774647887324,0.30422535211267604,0.6,2
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,,1,0.042601164151567276,0.8145416929912899,0.8571428571428571,18
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,,0,0.36643607131884864,0.26992756504478765,0.6363636363636364,49
Fc1ccc(c(c1)[N+](=O)[O-])F,,1,0.13211203244835046,0.4512213008849829,0.5833333333333334,51
C/C=C/1\C[C@H]2C[C@@H]1C=C2,,,,,,0
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,,1,0.15431641348647646,0.8456835865135235,1.0,6
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.1310199679600673,0.43148003203993274,0.5625,185
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,,1,0.1912171013172111,0.19176162208704425,0.3829787234042553,16
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,,1,0.144037412314887,0.6559625876851131,0.8,5
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],,1,0.1802933681791153,0.546979359093612,0.7272727272727273,16
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,,0,0.4974265616776678,0.13893707468596853,0.6363636363636364,51
CCCCOCC(=O)O,,0,0.42206728370719854,0.03247817083825598,0.45454545454545453,47
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,,1,0.0,0.6111111111111112,0.6111111111111112,3
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,,0,0.9666666666666667,0.0,0.9666666666666667,3
CC(Cc1ccc(cc1)C(C(=O)O)C)C,,0,0.375,0.0,0.375,14
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.16543539385623826,0.5345646061437617,0.7,12
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,,,,,1.0,1
CC(=O)c1ccccn1,,1,0.38490332828349755,0.5039855606053913,0.8888888888888888,18
OCCN(CC)CC,,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2
CC(COC(=O)C(=C)C)C,,0,0.5999999999999999,0.0,0.6,3
Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,,,,,0.5555555555555556,1
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,,0,0.5047477744807122,0.39525222551928785,0.9,4
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,,1,0.35052198862973577,0.44947801137026433,0.8,89
ClCCBr,,1,0.13114754098360656,0.15456674473067913,0.2857142857142857,6
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],,1,0.15569037160156712,0.5750788591676637,0.7307692307692307,4
CN(N=O)CCCC,,1,0.0,0.8888888888888888,0.8888888888888888,6
O=NN1CCCC[C@H]1C,,1,0.0,0.5,0.5,40
CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,,0,0.2222222222222222,0.0,0.2222222222222222,3
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,,0,0.34930370750035133,0.06246099838200162,0.4117647058823529,15
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,,1,0.0,0.7142857142857143,0.7142857142857143,4
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,,1,0.2066059678728545,0.4297576684907819,0.6363636363636364,28
CC(=O)Nc1ccc(cc1)C,,0,0.47042481754501436,0.3477570006368039,0.8181818181818182,11
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,,0,0.33487892838742916,0.33178773827923747,0.6666666666666666,6
N[C@H](C(=O)NCC(=O)O)CS,,1,0.3111465689842701,0.6888534310157299,1.0,20
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,,1,0.0,0.7142857142857143,0.7142857142857143,2
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8461538461538461,0.0,0.8461538461538461,6
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
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.1761756855705411,0.5738243144294589,0.75,5
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,,0,0.30434782608695654,0.0,0.30434782608695654,2
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,,1,0.27389654853335804,0.7261034514666419,1.0,12
CCOC(=O)C(CS)N,,0,0.26183448797043496,0.10180187566592865,0.36363636363636365,36
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],,1,0.11930933575400965,0.38069066424599035,0.5,12
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.631578947368421,0.631578947368421,2
CCCC[C@H](COS(=O)(=O)O)CC,,0,0.5833333333333334,0.0,0.5833333333333334,2
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,,0,0.85,0.0,0.85,6
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,,0,0.41935483870967744,0.0,0.41935483870967744,16
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,1.0,1.0,5
Oc1ccc(cc1)[N+](=O)[O-],,1,0.2251787939993165,0.4748212060006834,0.7,12
COc1ccc(cc1)CNC(=O)[C@H](Br)C,,1,0.0,1.0,1.0,7
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,,0,0.8571176919004195,0.0873267525440251,0.9444444444444444,7
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,,1,0.13077644204257197,0.7858902246240947,0.9166666666666666,7
Ic1cc(Cl)c2c(c1O)nccc2,,1,0.19716609241808075,0.36533390758191925,0.5625,34
[N-]=[N+]=NCCC(C(=O)O)N,,0,0.3295021366326255,0.21595240882192,0.5454545454545454,39
CCC1(C(=O)NCNC1=O)c1ccccc1,,,,,0.5,1
ClCc1cccc(c1)[N+](=O)[O-],,1,0.39201704917809554,0.42616476900372274,0.8181818181818182,12
COC(=O)c1oc(c(c1Cl)Cl)N,,1,0.25517229631538096,0.344827703684619,0.6,8
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,0,0.5473617594907765,0.39708268495366794,0.9444444444444444,13
CS(=O)(=O)O,,0,0.25,0.0,0.25,2
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,,0,0.45633463926764145,0.04366536073235855,0.5,140
C=C[C@@](CCC=C(C)C)(O)C,,0,0.4,0.0,0.4,12
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,,0,0.16899607198319172,0.0749063670411985,0.24390243902439024,3
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,,0,0.5,0.0,0.5,2
C/C=C/C,,0,0.2983050847457627,0.10169491525423728,0.4,3
Nc1nc(C)c2c(c1)[nH]c1c2cccc1,,1,0.10954978976566136,0.5375090337637505,0.6470588235294118,150
O=C=Nc1cccc(c1C)N=C=O,,1,0.2394143961348044,0.2605856038651955,0.5,7
OOC1(C)c2ccccc2-c2c1cccc2,,1,0.0641844140055034,0.32043097060988124,0.38461538461538464,189
Cc1cccc2c1-c1ccccc1[C@@H]2C,,1,0.28704452845731776,0.7129554715426822,1.0,12
C1NCCS1,,,,,,0
N#C[C@@H]1COCC[N@]1[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,,1,0.08537374558119439,0.9146262544188056,1.0,18
COc1cc(/C=C/C(=O)O)ccc1O,,0,0.7692307692307693,0.0,0.7692307692307693,5
O=c1ccoc(c1O)C,,0,0.2504105090311987,0.10673234811165846,0.35714285714285715,4
Nc1cnc2c(c1)cccc2,,1,0.3050847457627119,0.3872229465449804,0.6923076923076923,2
O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,,0,0.23255813953488372,0.0,0.23255813953488372,4
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,,0,0.6593354749788116,0.26374144809811145,0.9230769230769231,11
CCc1ccco1,,0,0.4444444444444444,0.0,0.4444444444444444,3
O=C1CCCO1,,0,0.5555555555555556,0.0,0.5555555555555556,2
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.07601074477561014,0.3357539611067429,0.4117647058823529,9
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8333333333333334,0.8333333333333334,2
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.5909090909090909,0.0,0.5909090909090909,6
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,,1,0.0,0.8461538461538461,0.8461538461538461,15
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,,0,1.0,0.0,1.0,4
O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,,0,0.47777777777777775,0.3,0.7777777777777778,7
O1CCOCCOCCOCCOCCOCC1,,0,0.75,0.25,1.0,4
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,,1,0.0,0.6923076923076924,0.6923076923076923,5
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,,1,0.0,0.75,0.75,2
CC(CCOC(=O)CC(C)C)C,,0,0.5833333333333334,0.0,0.5833333333333334,3
Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,,1,0.24694721078272586,0.5765822009819799,0.8235294117647058,136
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,,1,0.3551238155904132,0.6448761844095867,1.0,12
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,,1,0.0,1.0,1.0,3
C[C@H]([C@@H](CBr)Br)Cl,,1,0.15310567183973217,0.8468943281602679,1.0,16
N1C(=O)/C(=N#N)/C=NC1=O,,,,,0.5384615384615384,1
Clc1[nH]c(=O)c(cc1Cl)Cl,,0,0.2630601566564448,0.049439843343555216,0.3125,7
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,,1,0.10009895403135452,0.8999010459686454,1.0,9
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,,1,0.0,0.7222222222222222,0.7222222222222222,4
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9444444444444443,0.0,0.9444444444444444,10
C=CC(=O)NCCCN(C)C,,0,0.3201944272915754,0.10837700127985317,0.42857142857142855,8
CN=C=O,,,,,0.25,1
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,13
CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,,0,0.8461538461538461,0.0,0.8461538461538461,8
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,,0,0.375,0.0,0.375,14
C=Cc1ccccc1Cl,,0,0.36624458848986163,0.13375541151013842,0.5,68
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,,0,0.4107744458311884,0.02922555416881161,0.44,24
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,,1,0.3380281690140845,0.4119718309859155,0.75,2
COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,,1,0.07453416149068323,0.14285714285714285,0.21739130434782608,3
Oc1ccc(c(c1)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,0,0.5557541721906918,0.259060642624123,0.8148148148148148,5
ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,,1,0.0,0.5333333333333333,0.5333333333333333,9
CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,,0,0.5063169744017075,0.027016358931625805,0.5333333333333333,14
O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,,1,0.0,1.0,1.0,2
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,,1,0.19896232799458605,0.49334536431310627,0.6923076923076923,3
OCC#C,,,,,0.4,1
COC(=O)c1ccc(cc1)C(=O)OC,,0,0.8571428571428571,0.0,0.8571428571428571,3
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,,1,0.14230304390592605,0.4291255275226453,0.5714285714285714,24
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,,0,0.5406514493624902,0.09571218700114616,0.6363636363636364,10
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,,0,0.23255813953488372,0.0,0.23255813953488372,4
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,,0,0.44277320799059927,0.3572267920094008,0.8,5
O=CN(c1ccc(cc1)c1ccccc1)O,,1,0.4231415051137231,0.476858494886277,0.9,4
COc1ccc(cc1C(C)(C)C)O,,0,0.7272727272727273,0.0,0.7272727272727273,2
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],,1,0.032957392406229906,0.9670426075937701,1.0,94
N#Cc1ccc(cc1)[C@]1(C)OC1,,1,0.0,1.0,1.0,2
O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.5333333333333333,0.0,0.5333333333333333,11
c1ccc(cc1)Nc1cccc2c1cccc2,,1,0.0796812749003984,0.5869853917662683,0.6666666666666666,9
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,,1,0.21987905522060217,0.7801209447793978,1.0,7
OC1C2OC2c2c(C1O)ccc1c2nccc1,,1,0.14493243243243245,0.5050675675675677,0.65,5
O=Cc1cccc(c1Cl)Cl,,0,0.7,0.0,0.7,2
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.4028058280438546,0.44719417195614547,0.85,5
NNc1ccccc1[N+](=O)[O-],,1,0.1309090909090909,0.5963636363636364,0.7272727272727273,5
Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,,1,0.10885740126388063,0.29114259873611936,0.4,28
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,,0,0.7307692307692307,0.0,0.7307692307692307,3
CCCCOS(=O)(=O)C,,1,0.0,0.7500000000000001,0.75,2
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],,0,0.8571428571428571,0.0,0.8571428571428571,3
OCc1ccccc1[N+](=O)[O-],,0,0.4537943051911993,0.2962056948088007,0.75,13
O1C[C@@H]1[C@@H]1OC1,,1,0.07439553626782393,0.3541758923036046,0.42857142857142855,40
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,3
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,,0,1.0,0.0,1.0,2
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,,0,1.0,0.0,1.0,22
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],,0,0.2978856890890231,0.13961431091097692,0.4375,21
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,,0,0.3747963063552417,0.05377512221618685,0.42857142857142855,18
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.5198009465478842,0.23019905345211583,0.75,7
CCCCCCCC[C@H]1CO1,,0,0.8115942028985507,0.18840579710144928,1.0,11
CCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,6
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,,0,0.75,0.0,0.75,3
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,,1,0.06972383050673772,0.6802761694932623,0.75,9
COc1ccc(cc1N)NOS(=O)(=O)O,,1,0.04068469884306731,0.4037597456013771,0.4444444444444444,26
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,,1,0.04966390155192964,0.9503360984480703,1.0,18
CC(c1ccc(nc1)C(F)(F)F)O,,0,0.4578875381306746,0.04211246186932539,0.5,8
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],,1,0.1442810003591102,0.5829917269136171,0.7272727272727273,10
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,,1,0.0,1.0,1.0,6
ClCCN([P@](=O)(O)N)CCCl,,1,0.0,1.0,1.0,9
CCN(/C(=N/O)/C=O)N=O,,,,,0.5714285714285714,1
CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,,1,0.0,0.625,0.625,4
Fc1cnc2c(c1)c1ccccc1cc2,,0,0.5592536082865022,0.1330540840211901,0.6923076923076923,5
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,,0,0.6209449779429496,0.3202314926452857,0.9411764705882353,3
CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,,0,0.2000573397749634,0.16836371285661553,0.3684210526315789,21
C1CCCC2C(CC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,,1,0.11501222493887531,0.6849877750611247,0.8,6
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.5813953488372093,0.41860465116279066,1.0,2
ICCc1ccc(cc1)OCc1ccccc1,,0,0.31857314133456477,0.11892685866543518,0.4375,34
Nc1ccc(cc1)N.Cl.Cl,,1,0.2828622970535177,0.5171377029464822,0.8,6
NC(=S)Nc1ccccc1,,0,0.382734061655192,0.24226593834480795,0.625,28
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,,1,0.2502646047021922,0.32116396672637915,0.5714285714285714,53
SCC(C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4
Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.3717457114026236,0.02825428859737639,0.4,12
O1CC1Cc1ccccc1,,1,0.0,1.0,1.0,10
[O-][N+](=O)c1cccc2c1c1ccccc1o2,,1,0.0,0.7142857142857143,0.7142857142857143,6
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,,1,0.0,0.6666666666666666,0.6666666666666666,4
NC(=O)N=NC(=O)N,,0,0.5,0.5,1.0,2
BrCC(=O)c1ccc(cc1)c1ccccc1,,1,0.2695522900509772,0.5082254877268007,0.7777777777777778,195
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,,0,0.6071428571428571,0.0,0.6071428571428571,4
COC(=O)C1=CCCN(C1)C,,0,0.18367346938775508,0.1020408163265306,0.2857142857142857,3
O=c1[nH]c(=O)n(cc1F)C1CCCO1,,0,0.7570408354321477,0.24295916456785227,1.0,24
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,0,0.45977011494252873,0.20689655172413793,0.6666666666666666,3
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.08311429992185837,0.7740285572209988,0.8571428571428571,11
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,,0,0.42857142857142855,0.0,0.42857142857142855,6
CCN(C(=O)N)N=O,,1,0.0,0.5454545454545454,0.5454545454545454,3
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,,0,0.6796422559765946,0.13285774402340542,0.8125,5
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,,0,0.36109557017953997,0.0674758583918886,0.42857142857142855,23
O=NN(Cc1cccc(c1)C#N)C,,1,0.29427234780997924,0.32111226757463623,0.6153846153846154,37
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,13
C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,,0,0.46872201082032555,0.06461132251300768,0.5333333333333333,5
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],,1,0.3636363636363636,0.3863636363636363,0.75,2
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,,1,0.033985128608633994,0.6583225636990582,0.6923076923076923,17
Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,,1,0.06334841628959276,0.9366515837104071,1.0,16
OC1CCN(CC1)N=O,,1,0.015262191945601187,0.6514044747210656,0.6666666666666666,59
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,,1,0.0,1.0,1.0,8
Cc1c[nH]c(=S)[nH]c1=O,,,,,0.2857142857142857,1
NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,,0,0.44495208270475445,0.1550479172952456,0.6,10
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,,1,0.40740740740740744,0.5925925925925927,1.0,5
C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,,1,0.05148097977230587,0.5318523535610274,0.5833333333333334,34
OC1=C(C)CCC1=O,,,,,0.23076923076923078,1
Oc1ccccc1c1ccccc1,,1,0.2733833448718897,0.7266166551281102,1.0,26
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,,0,0.5790488306926129,0.420951169307387,1.0,31
Nc1nc(N)nc(n1)N,,0,0.4802678504058188,0.019732149594181153,0.5,18
CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,,0,0.14316520766065577,0.1295620650666169,0.2727272727272727,4
ONc1ccccc1C,,1,0.0,0.7,0.7,5
CCCCCNCCCCC,,0,1.0,0.0,1.0,4
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,,1,0.0,0.8235294117647058,0.8235294117647058,9
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,,1,0.11495814159782668,0.8850418584021732,1.0,29
Clc1ccnc2c1cccc2,,1,0.3157894736842105,0.4342105263157895,0.75,2
OCCN(CC(=O)O)N=O,,1,0.11475409836065574,0.3852459016393443,0.5,8
O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.0,1.0,1.0,13
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,,0,0.9411764705882353,0.0,0.9411764705882353,3
OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.2878228782287823,0.7121771217712177,1.0,5
ONc1[nH]cnc2-c1ncn2,,1,0.0,1.0,1.0,4
COc1nc(C)nc(n1)N,,0,0.45454545454545453,0.0,0.45454545454545453,14
NC(=S)Nc1cccc2c1cccc2,,1,0.09009815351451378,0.2432351798188195,0.3333333333333333,81
NNc1nncc2c1cccn2,,1,0.12425504862791271,0.37574495137208724,0.5,57
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],,1,0.16136468418626093,0.5053019824804056,0.6666666666666666,5
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,,1,0.0,0.8888888888888888,0.8888888888888888,5
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,0,0.8772854044003718,0.12271459559962813,1.0,4
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,,0,0.631578947368421,0.0,0.631578947368421,2
Cn1c2ccccc2c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,8
CCN(c1ccccc1)Cc1ccccc1,,1,0.2016447203056892,0.3368168181558493,0.5384615384615384,67
Oc1ccc(c2c1nccc2)S(=O)(=O)O,,0,0.3500644001954091,0.14993559980459092,0.5,70
Cc1c[nH]cn1,,0,0.32500405822195766,0.07499594177804234,0.4,6
C[C@H](C(=O)Nc1ccccc1)Br,,1,0.3684210526315789,0.631578947368421,1.0,2
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,,1,0.0,0.75,0.75,9
F[C@H](C(C(Cl)(F)F)(F)F)Cl,,,,,0.2222222222222222,1
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,,0,0.35168492209153274,0.26736269695608633,0.6190476190476191,9
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,,,,,,0
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,,1,0.0,0.7999999999999999,0.8,9
CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,,0,0.7586698637072989,0.24133013629270114,1.0,11
COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.7058823529411765,0.0,0.7058823529411765,2
CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.08750574073376703,0.36249425926623297,0.45,380
CCSC(=O)Cl,,,,,0.4444444444444444,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.9230769230769231,0.0,0.9230769230769231,14
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.07661365762394762,0.6075968686918419,0.6842105263157895,19
C[C@H](C=O)CC,,0,1.0,0.0,1.0,7
CCCc1cc(O)nc(n1)S,,0,0.5384615384615384,0.0,0.5384615384615384,2
O=C1c2ccccc2CCc2c1cccc2,,1,0.21634065476566092,0.3836593452343391,0.6,89
C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2
OC1C=Cc2c(C1O)ccc1c2cccn1,,1,0.09682743443975793,0.5347515129286632,0.631578947368421,6
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,,0,0.875,0.0,0.875,2
[O-][N+](=O)c1cccc(c1N)C,,1,0.21915875087250763,0.5308412491274922,0.75,14
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,,1,0.26848294328587574,0.3104644251351769,0.5789473684210527,48
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,12
[O-][N+](=O)c1ccc2c(c1)[nH]nc2,,1,0.0,1.0,1.0,5
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.9333333333333333,0.0,0.9333333333333333,3
CCCCCCCCCCCCOC[C@@H]1OC1,,1,0.15037593984962405,0.8496240601503758,1.0,5
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],,1,0.16135295962610893,0.7386470403738911,0.9,10
BrCc1ccc(cc1)Br,,0,0.39929476857511564,0.17213380285345575,0.5714285714285714,38
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],,1,0.10020207405384476,0.8997979259461553,1.0,322
NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5,0.5,60
OCCI,,,,,0.25,1