path: root/regression/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol_log10.csv

STRUCTURE_SMILES,-log10(Dose_MRDD_mmol)
C1=C(OC)C=C3C(=C1)N(C(=O)C2=CC=C(Cl)C=C2)C(C)=C3CC(=O)OCC(O)=O,2.141788004617517
C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=C(N(=O)=O)C=C2)=C3O,3.2471449865476565
C1(=CC=C(C=C1)O)NC(C)=O,0.4804743488477117
C1=CC=CC=C1NC(C)=O,1.4318884608465292
N1N=C(S(N)(=O)=O)SC=1NC(C)=O,1.1241163877943128
O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,1.113134544638808
CC(=O)NO,0.6527302746151933
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,1.6144334329127077
[Na+].O=S(=O)([N-]C(C)=O)c1cc(N)ccc1S(=O)(=O)c2ccc(N)cc2,0.7684925795831592
C1(I)=CC(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.7457477778244346
CC(=O)N[C@@H](CS)C(=O)O,1.2127065825032206
CC(=O)O[C@H]1C[C@@H](O[C@H](C)[C@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]8[C@@H](C)O[C@@H](O[C@@H]5C[C@H]6CC[C@H]4[C@@]7(O)CC[C@H](C=3COC(=O)C=3)[C@@]7(C)CC[C@@H]4[C@@]6(C)CC5)C[C@@H]8O,5.384416245272665
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(C)=O)=C3,3.3377331032702515
C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(O)=O)=C1C,2.416879173922536
COC(=O)[C@@H]4c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3[C@H](C[C@]4(O)CC)O[C@@H]7O[C@@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O6)[C@H](C7)N(C)C,2.4781216169530054
C(=CCN1CCCC1)(C2=CC=C(C)C=C2)C3=CC=CC(C=CC(O)=O)=N3,2.8153985026646655
N1C(N)=NC2=C(C1=O)N=CN2COCCO,1.228725693283433
NC1=NC=NC2=C1N=CN2,0.9546499117056875
NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,2.1258736125580078
OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O,3.404132999681779
OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@@H](O)[C@@H]3O,3.018162026435817
C2=CC=CC(C(C(=O)OCCN(CC)CC)C1=CC=CC=C1)=C2,1.6182824478421662
C1(N)=CC=C3C(=C1)C(=O)N(C2=CC=CC=C2C)C(CF)=N3,2.4522470344155147
COC(=O)NC=1Nc2ccc(cc2N=1)SCCC,1.2999370075821115
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,2.652240533845308
C=CCN1C(=O)C(CC(C)C)NC1=S,0.7249141410032403
C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,2.132651132189588
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O,4.636192799187596
OC(P(O)(O)=O)(CCCN)P(O)(O)=O,2.5722409929727585
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3,5.12562986549504
N3=NN(CC)C(=O)N3CCN2CCC(COC)(N(C1=CC=CC=C1)C(=O)CC)CC2,3.2304668350044796
C2=CC=C(Cl)C(N(CC=C)C1=NCCN1)=C2Cl,2.307765741441146
O=C1NC(=O)NC(=O)C1(CC=C)CC=C,1.7960654436686017
N1C=NC2=C(C=1O)C=NN2,1.010043179133745
C=CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,3.0798729313949726
O=C(CC)O[C@@]1([C@@]2=CC=CC=C2)[C@@H](C)CN(C)CC1,2.718267953959696
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,2.692457808221428
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C,3.26691148141041
O[C@@H]1CC(=O)[C@H](CCCCCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,6.549592913150299
N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C,1.5895994640489262
NC13CC(CC(C3)C2)CC2C1,1.3555724207669406
C1C(=NNC(N)=N)C=CC(=NNC(N)=S)C=1,3.152553521116712
[Cl-].[Cl-].Clc2ccccc2C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC,2.5615231848433226
O[C@@H]2CC[C@@H](NCc1cc(Br)cc(Br)c1N)CC2,2.276579920804272
O=C(O)[C@@H]2N3C(=O)[C@@H](/N=C/N1CCCCCC1)[C@H]3SC2(C)C,1.3363615495157606
P(O)(=O)(O)SCCNCCCN,0.9399309107518196
NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O,1.591511677880821
OC(=O)CCCCCN,-0.1831815714434616
C3=C(C(=O)NC(CCC(O)=O)C(O)=O)C=CC(NCC1=NC2C(N=C1)=NC(N)=NC=2N)=C3,4.723214832645549
N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O,1.1432922424965688
C1=C(N)C=CC(C(=O)NCC(O)=O)=C1,1.2882208233048567
C1=C(N)C=C(O)C(C(O)=O)=C1,-0.11595445510517835
C1=CC=C3C(=C1)OC(CCCC)=C3C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2,1.383258210608675
C1=C(NC(C)=O)C=CC(C=NNC(N)=S)=C1,1.9755117297225528
C1=CC=C2C(=C1)CCC3=C(C2=CCCN(C)C)C=CC=C3,1.7441416501267408
C1=C(C(C)C)C=C2C(=C1)OC3=C(C2=O)C=C(C(=O)O)C(N)=N3,2.0767035774172933
C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2,3.388875041936746
C1(Cl)=CC=C3C(=C1)N=CC=C3NC2=CC(CN(CC)CC)=C(O)C=C2,2.028836380990014
C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4,1.4966272517303099
[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=C(O)C=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O,1.2247401900605441
C1=CC=CC(CC(N)C)=C1,2.130996671261989
O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2,2.789617841815367
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C,0.7776602623952048
C2(N)C(=O)NC=C(C1=CC=NC=C1)C=2,2.3972398482883204
C4=C(OC)C(NC1C3C(N=C2C=1C=CC=C2)=CC=CC=3)=CC=C4NS(=O)(=O)C,2.0843543632472077
CC(C)CCON=O,1.369758571866624
CCC(C)CON=O,1.3697587201579173
C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1,4.244693693102586
N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,1.051540897536628
O[C@@H]3C\C4=C\C[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)[C@@]4(C)CC3,2.0651168680024248
C3=CC=C(C2(C(=O)OCC)CCN(CCC1=CC=C(N)C=C1)CC2)C=C3,2.024677826444001
C1=CC=C3C(=C1)C(=O)C(C2=CC=C(OC)C=C2)C3=O,1.702886444140772
O=C(C(CCC)CCC)O[C@@H]1C[C@@H](CC2)[N@+](C)(C)[C@H]2C1.[Br-],2.1611828395038524
C3=CC=CC(CN(CC1NCCN=1)C2=CC=CC=C2)=C3,1.7248537685245235
OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2,2.2043188478919276
C1=CC=C3C(=C1)CC(N(CCCN(CC)CC)C2=CC=CC=C2)C3,1.8095422078381838
N1C(=O)NC(=O)C(CC=C)(C(C)C)C1=O,1.8961829331484779
C1CC=C(C(=O)OC)CN1C,3.6684315888424526
NC(=N)NCCCC(N)C(O)=O,-0.45791946031446706
C2C=C(C1=CSC(SCC(O)CNC(C)(C)C)=N1)SC=2C(=O)N,3.047562675803663
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,0.24581878686385758
OC(C[C@@H](C(O)=O)N)=O,0.12418686526586954
OC(=O)C1=C(C=CC=C1)OC(=O)C,0.4315262716381353
C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,3.438689452417237
N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](N(C)C(=O)CN)[C@H]1O)[C@@H](N)C,1.7838539930893762
N[C@@H]2CC[C@H](O[C@@H]2O[C@@H]1[C@@H](N)[C@H](O)[C@H](OC)[C@@H](NC)[C@H]1O)[C@@H](N)C,1.718000151983344
C3C=CSC=3C(=C1CN(C)CCC1)C2SC=CC=2,1.7410446751577957
C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CC)=C3C(=N2)C=CC(OC)=C3,1.903043080654912
C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1,1.9029857698966193
OC=2C(=O)c1ccccc1C(=O)C=2[C@@H]3CC[C@H](CC3)c4ccc(Cl)cc4,0.9904424099807816
[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(cc1OC)CC5c6cc(OC)c(OC)cc6CC[N+]5(C)CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc(OC)c(OC)c2,3.3956685137887854
O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1,5.337607266265036
O=C(O[C@@H]2C[C@@H](CC3)[N@+]([O-])(C)[C@H]3C2)C(CO)C1=CC=CC=C1,3.785854686559859
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,1.080257980272319
C1(C)=CC=C2C(=C1)N3N(C(N(C)C)=N2)C(=O)C(CCC)C3=O.O.O,1.0497111063503288
CC(=O)OC[C@H]2O[C@@H](N1\N=C/C(=O)NC1=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O,0.33927541962464586
C1=CC=C3C(=C1)C(=C2CCN(C)CC2)C4=C(CC3)C=CC=N4,3.9405554891598005
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,1.7439212871348895
C1=CC=C4C(=C1)C(=O)N(C2CCCN(C)CC2)N=C4CC3=CC=C(Cl)C=C3,3.458096266123619
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCNC1=O)c2ccccc2)[C@H]4SC3(C)C,0.6641637251863247
Nc1nc(cs1)\C(=N\OC(C)(C)C(O)=O)C(=O)N[C@@H]2C(=O)N([C@H]2C)S(O)(=O)=O,0.515069479275986
C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN,2.2058731685493775
N1(C)C(=O)N(C)C2=C(C1=O)N(CCN(CCO)CC)C(CC3=CC=CC=C3)=N2,1.1088581524832986
C1(=O)C(CC)(CC)C(=O)NC(=O)N1,1.2652718953441575
OC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2,3.3390104964209417
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]3CCc2ccccc2N(CC(O)=O)C3=O,2.504015331675657
C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,1.4615818661101296
C1(S(N)(=O)=O)=C(C(F)(F)F)C=C3C(=C1)S(=O)(=O)NC(CC2=CC=CC=C2)N3,3.1022653129235724
[O-][N+](=O)c1cccc(c1)[C@@H]/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)O[C@@H]4CCCN(Cc3ccccc3)C4,3.579922988444866
C2(OC(C)=O)=CC=CC=C2C(=O)OC1=CC=C(NC(C)=O)C=C1,0.37211526897607644
C1=C(C(C)C(O)=O)C=C3C(=C1)OC(C2=CC=C(Cl)C=C2)=N3,1.4796104035514754
C1(O)=C(O)C=CC(CNNC(=O)C(N)CO)=C1O,1.8878996698834123
C1=CC=C3C(=C1)OC(CC)=C3C(=O)C2=CC(Br)=C(O)C(Br)=C2,1.9284812482799645
C1=CC(N)=CC=C1C(=O)OCC,2.1388061877977287
C1=CC=C2C(=C1)C3(CNC)C4=C(C2CC3)C=CC=C4,2.396809651227313
C1(NCCCC)=CC=C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C=C1,1.7808513315477335
C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,1.9811031123319063
C1(OC)=C(OC)C=C2C(=C1)C3N(CC2)CC(C(=O)N(CC)CC)C(OC(C)=O)C3,2.986782342135607
C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CSCC2=CC=CC=C2)=N3,2.112976536042753
CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,3.4877452562084224
OCC1=CC=CC=C1,1.3350075255274156
C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.7887187480503306
C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,1.026791018862959
N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,1.739995020265316
CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,4.0309012354023315
C1=CC=CC(CCNC)=N1,2.2310688811090422
[O-]C(=O)C[N+](C)(C)C,1.148083723087149
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.417705316990685
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.461896265990603
CC(C)C(=O)O[C@]4(C(=O)COC(C)=O)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5268453002172913
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@](CO)=O)(OC(C5=CC=CC=C5)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.519886703272275
CCC(=O)OCC(=O)[C@@]4(OC(=O)CCC)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5387531139938937
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](COC(CC)=O)=O)(OC(CC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.5268453002172913
F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(OC(CCCC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,3.5020422603794175
C2CC2COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,2.6636172467829105
C1(CCN)C=CNN=1,2.346920160293071
NC(=O)OC(C)C[N+](C)(C)C.[Cl-],1.7713051019894899
C1=CC=CC(CNC(NC)=NC)=C1,1.7261326995633293
O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2,2.713200392283713
O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1,4.865498147887197
C4=CC(C(O)(CCN1CCCCC1)C23CCC(C=C2)C3)=CC=C4,3.1923737616418464
C3=CC(C(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2)=NC=C3,3.1600368434233457
C1=CC(COCCOC(C)C)=CC=C1OCC(O)CNC(C)C,2.990030754548809
C(=O)(OC2=C(OC(=O)C1=CC=C(C)C=C1)C=CC(C(O)CNC(C)(C)C)=C2)C3C=CC(C)=CC=3,4.096016504305279
C2=CC(OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1)=C3C(=C2)NC(C)=C3,4.357615384620162
Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,1.9184047386094092
C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,2.6722479869910845
BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,2.5932558808331376
C2=CC(C(OCCN(C)C)C1=CC=C(Br)C=C1)=CC=C2,2.1261324467090117
BrC(Br)Br,1.0047178197401174
C3=C(Br)C=CC(C2(O)CCN(CCCC(=O)C1=CC=C(F)C=C1)CC2)=C3,2.7029301183917283
C2=CC(C(C1=CC=C(Br)C=C1)CCN(C)C)=NC=C2,2.9020565761911734
C1=C(Br)SC3=C1C(C2=CC=CC=C2Cl)=NCC4N3C(C)=NN=4,4.9750168944935735
OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],2.6385292834168097
C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=C(C(C)(C)C)C=C2)CC3)=C4,2.238575990539679
C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,1.1684580888108165
O=[C@](CO)[C@]([C@H]2C1)(O[C@@](CCC)([H])O2)[C@](C[C@@H]3O)(C)[C@@]1([C@@]([C@@]([C@](C)4C=C5)3[H])(CCC4=CC5=O)[H])[H],4.9975256101266385
C2(OC)=CC(OC)=CC(OC)=C2C(=O)CCCN1CCCC1,1.4876822467976252
C2=CC(N(C(=O)C(CCCC)C(=O)O)NC1=CC=CC=C1)=CC=C2,1.472343600276734
S(=O)(=O)(N)C2=C(OC1=CC=CC=C1)C(NCCCC)=CC(C(=O)O)=C2,3.3388810848226878
C1(OC)=C(OC)C=C3C(=C1)N=C(N2CCCN(C(=O)CCC)CC2)N=C3N,3.8732617384243673
C1=CC=CC(OCC(O)CNC(C)(C)C)=C1C#N,2.5708872648038867
O=C2C1=C(CCC2)C(OCC(O)CNC(C)(C)C)=CC=C1,3.0665276297368327
C2CN(CCCC)C(C(=O)NC1=C(C)C=CC=C1C)CC2,1.8860056990667728
C1(C)=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1,1.610096422293305
CC(C)(C)[C@@](C)(O)[C@H]7C[C@]53CC[C@]7(OC)[C@@H]1Oc6c2c(C[C@H]5N(CC[C@@]123)CC4CC4)ccc6O,2.9431845728308845
C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1,1.5046812665013816
C3C4(CC(=O)N(CCCCN2CCN(C1=NC=CC=N1)CC2)C3=O)CCCC4,2.586027919816598
O(S(=O)(=O)C)CCCCOS(=O)(C)=O,3.2676159447543345
C1(=O)C(C(C)CC)(CC)C(=O)NC(=O)N1,2.025808781963953
C2(C1=CC=CC=C1)N=C(NCCN(CCCC)CCCC)ON=2,1.8982329216416494
C1(=O)C(CC=C)(CC(C)C)C(=O)NC(=O)N1,1.6517747255878852
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(C(=O)CCC)=C4,2.389630159382871
C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(CC(C)C)N2,3.150873594559919
Oc3ccc4C[C@H]1N(CC[C@@]2(CCCC[C@@]12O)c4c3)CC5CCC5,3.0886476061983084
C1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,2.069587859698286
O=C(O[C@@H]2C[C@@H](CC3)[N@@+](CCC4=CC=C(OCCCC)C=C4)(C)[C@H]3C2)[C@H](CO)C1=CC=CC=C1.[Br-],3.0386481339048075
CC(C)(C)c1cc(O)ccc1O,2.9196454439322936
OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC.[Br-],2.519967267674888
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CC=C)c34,4.353728053558307
O=C1C2=C(N=CN2C)N(C(=O)N1C)C,1.2882282036001327
O[C@@H]1C/C(C(=C)CC1)=C/C=C3\CCC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O,5.080306886711935
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3,6.920787268019991
C[C@]43CCC(=O)\C=C4\C[C@H](C)[C@@H]1[C@@H]3CC[C@]2(C)[C@@](C)(O)CC[C@@H]12,1.8013729446866518
C1=C(OC)C(OC)=C2C(=C1)CC3N(C2)CCC4=C3C=C5C(=C4)OCO5,1.008248461314933
OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45,3.21738929703769
OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,1.430602628706171
O=C1C(C)=C(C(C)(C)CC1)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C(C)(C)CC2)=C(C)C2=O,1.3539852050179646
CCC(C)C(C(=O)NC(N)=O)CC,1.4459737586222428
C2=CC=CC=C2C1(C(=O)OCCN(CC)CC)CCCC1,1.7625472504299726
NC(=O)OCC[N+](C)(C)C.[Cl-],3.4374902760045303
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.9468947465443188
[Na+].NC(=O)N\N=C1/C=C\2/CC(N(C)C/2=C\C1=O)S([O-])(=O)=O,2.0311025458842606
OC(=O)CCC(=O)O[C@H]3CC[C@]2(C)[C@H]4C(=O)/C=C1/[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]1(C)[C@]4(C)CC[C@H]2C3(C)C)C(O)=O,2.0574809378621848
C2=CC=CC=C2C1(C(=O)OCCOCCN(CC)CC)CCCC1,2.2220203141599875
Oc1ccc(C[C@](C)(NN)C(O)=O)cc1O,2.4339036583357205
C1(=S)N(C)C=CN1C(=O)OCC,2.2700531413023803
C2=CC=C(C(OCCN(C)C)C1=CC=C(Cl)C=C1)N=C2,2.8615162800300613
OC(=O)CSCC(N)C(O)=O,0.6792928263804653
O=C(O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@](CCCCC)(C)O,3.2654163826827847
BrC(C(=O)NC(=O)N)(CC)CC,1.152204642053282
C1=C(N)C=CC(S(=O)(=O)NC(=O)NCCCC)=C1,1.2107909152398528
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(O)cccc2C(=O)c3c(O)c5C4,2.8805880684901792
N(C(=O)NCCCl)(N=O)CCCl,3.409870027869596
C[N+](C)(C)CC(O)CC([O-])=O,0.9846456027634248
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(=O)CC)=C4,1.8048623563202888
C1=CC(OCC(O)CNC(C)(C)C)=C2C(=C1)NC(=O)CC2,3.243221327603083
C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3,2.988896972741448
O=C3N1/C(=C(/Cl)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,1.1676804067558664
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O,1.3376544451832455
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4C)C(O)=O,0.6651142911886018
[Na+].O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](OC=O)c2ccccc2)CSc4nnnn4C)C([O-])=O,0.7096892937228007
[H][C@]1(NC([C@H](N)C4=CC=C(O)C=C4)=O)[C@]2([H])N(C(C(O)=O)=C(CSC3=CNN=N3)CS2)C1=O,1.4423978200410188
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nnc(C)s4)C(O)=O,0.8334148952783953
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OCC(O)=O)\c2csc(N)n2)C=C)C(O)=O,1.532677382163822
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nnnn4C)C(O)=O,0.884769454355591
O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)CSCC#N)CSc3nnnn3C)C(O)=O,0.6735133630329578
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nc(C)c(CC(O)=O)s4)C(O)=O,1.2444656854560427
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4CS(O)(=O)=O)C(O)=O,1.511736039949998
O=C4N1/C(=C(\CS[C@@H]1[C@@H]4NC(=O)[C@H](NC(=O)N2CCN(CC)C(=O)C2=O)c3ccc(O)cc3)CSc5nnnn5C)C(O)=O,0.508978850144284
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2ccccc2CN)CSc4nnnn4CC(O)=O)C(O)=O,1.193186492695276
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC(C)=O)C(O)=O,0.35742547145486764
O=C1[C@](NC(C3S\C(S3)=C(C(O)=O)/C(N)=O)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(CSC4=NN=NN4C)CS2,0.9360092716631125
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(O)=O,0.7206785910154935
O=C1[C@](NC(CC3=CC=CS3)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(COC(N)=O)CS2,0.3298574390538445
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)COC)C(O)=O,1.6308907875293448
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC)C(=O)OC(C)OC(=O)OC(C)C,1.7463205686883458
N/31[C@@H]([C@@H](C1=O)NC([C@H](N)c2ccc(cc2)O)=O)SCC(=C\3C(=O)O)\C=C/C,1.3677079819497728
O=C1N(C(C(O)=O)=C(OC)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,1.0403292538308355
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O,0.7263572901102399
O=C1[C@@H](NC(/C(C4=CSC(N)=N4)=N/OC(C)(C)C(O)=O)=O)[C@]2([H])N1C(C([O-])=O)=C(C[N+]3=CC=CC=C3)CS2,0.6137989806242472
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nncs4)C(O)=O,0.8198009319875782
O=C3N1/C(=C\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)C(O)=O,0.5836553028715568
N1\2C(=O)[C@H]([C@H]1SC/C(=C/2C(=O)O)CS/C3=N/C(C(=N/N3C)\O)=O)NC(C(\c4nc(N)sc4)=N/OC)=O,0.9198383068552766
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(O)=O,1.4050437587697306
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(C)=O,1.4852575642621961
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(=O)C(C)(C)OC,1.532054957897276
C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3,1.7572231981950408
C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,1.7550841152935117
O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CC#N)COC(C)=O)C(O)=O,0.530614347506753
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.7166900785482074
O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CC=CC=C3)=O,1.0854662490267413
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O,0.7944305397839324
O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC(CC3=CC=CS3)=O,0.5981753203073232
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)CSc2ccncc2)COC(C)=O)C(O)=O,0.62681585964531
O=C1N(C(C(O)=O)=C(C)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,0.7192029832376682
CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C,4.963363014840832
C(C1=CC=C(Cl)C=C1)(C2=CC=CC=C2)N3CCN(CCOCC(O)=O)CC3,1.3645150371588362
C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,2.2126875988523014
C2=CC=C(C(O)(CCN(C)C)C1=CC=CC=C1Cl)C=C2,2.239381610267331
O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2,1.5700554171905516
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,3.1821466311681634
O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,0.5093764741949537
C1=C(Cl)C=C3C(=C1)N=C(NC)CN(=O)=C3C2=CC=CC=C2,2.2540497620046924
C1=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,1.8819297083876902
C(O)(C(Cl)(Cl)Cl)OC(C)CC(C)(O)C,0.9976545058424342
CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,4.037331102291454
CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,4.084932459511878
C2CC(=O)N(C)C(C1=CC=C(Cl)C=C1)S2(=O)=O,1.6132058924841728
C1=C(N)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1,1.5119317406705246
NS(=O)(=O)c2cc1c(/N=C\NS1(=O)=O)cc2Cl,0.9484411635147054
C1(Cl)=CC(Cl)=C2C(=C1O)N=CC=C2,0.5063855432517804
O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,1.8890487522033081
C1=C(Cl)C=CC(OCC(O)COC(N)=O)=C1,0.7882737136786464
C2=CC(C(CCN(C)C)C1=CC=C(Cl)C=C1)=NC=C2,3.315146849197864
C2(Cl)=CC=C(C(C)(OCCN(C)C)C1=CC=CC=C1)C=C2,0.9085942114470053
C1=C(Cl)C=CC(CC(C)(C)N)=C1,2.2306330553680924
C1(Cl)=C(Cl)C=CC(NC(=N)NC(=N)NC(C)C)=C1,2.9372140274877543
C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,1.280889236590359
O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,1.3451616097302352
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(S2)C=CC(Cl)=C3,1.977050700020405
CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(O)ccc(Cl)c1[C@@](C)(O)[C@H]4C[C@@H]23,1.15778210323114
C1=CC=C3C(=C1)C(O)(C2=CC(S(N)(=O)=O)=C(Cl)C=C2)NC3=O,2.609254994271849
C1=C(Cl)C=C2C(=C1)OC(=O)N2,0.706892390510583
[Na+].[Na+].[O-]C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C=2c3cc(I)c([O-])c(I)c3OC=1C=2\C=C(\I)C(=O)C=1I,2.7065625945905514
[O-]S(=O)(C1=CC(S([O-])(=O)=O)=C(C2=C1C=CC(/N=N/C3=CC=C(C6=CC=C(C(C)=C6)/N=N/C5=CC=C(C4=C5O)C(S([O-])(=O)=O)=CC(S([O-])(=O)=O)=C4N)C=C3C)=C2O)N)=O.[Na+].[Na+].[Na+].[Na+],3.4601911113519486
[Na+].[Na+].[O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S([O-])(=O)=O)c(N)c6ccccc56,2.268991615043554
O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)c4c(O)c3C(=O)c2c(C)c(C(O)=O)c(O)cc2C(=O)c3c(O)c4O,1.7716610475508614
O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2,0.9403609117570756
C4=CC=C(C3(C1=CC=CC=C1)C(C2=NCCN2)C3)C=C4,1.6059659240546211
C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,0.7999247305383501
C4=CC=CC(C(C1=CC=CC=C1)N3CCN(CC=CC2=CC=CC=C2)CC3)=C4,1.992422629528435
C1C3=C(C=C2C=1C(=O)C(C(=O)O)=NN2CC)OCO3,1.1959463606964094
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,2.238413484302199
C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O,1.396424223428703
C3=CC(F)=CC=C3OCCCN2CCC(NC(=O)C1=CC(Cl)=C(N)C=C1OC)C(OC)C2,2.54448344650111
CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21,2.5110700592652795
OC(CC(=O)O)(CC(=O)O)C(=O)O,0.2835804897764239
Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,3.5016479691067497
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O,1.953229539300863
O=C(C2)N([C@]([H])1[C@@](O)=O)[C@]2([H])O\C1=C/CO,1.5033237575357905
C3=C(Cl)C(N)=CC(OC)=C3C(=O)NC2CCN(CC1=CC=CC=C1)CC2,4.174788113304886
ClC2=CC=[C@@](C=C2)[C@@](OCC[C@@H]3N(C)CCC3)(C)C1=CC=CC=C1,3.409315051855942
C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1,5.442777746483424
C1=C(C2CCCCC2)C(Cl)=CC3=C1CCC3C(=O)O,2.5701907851232617
C4=CC=C(C(O)(C(=O)OC1C[N+]2(C)CCC1CC2)C3=CC=CC=C3)C=C4.[Br-],3.113391973132817
O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1SC)[C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl,1.1512503236421325
C1(I)=CC(Cl)=C2C(=C1O)N=CC=C2,1.0870706372718169
C1=C(Cl)C=CC(CC(C)(O)C(C)CN(C)C)=C1,1.8058126702209334
C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5,2.152780699106525
CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.8626232165613427
C1=C(Cl)C=CC(OC(C)(C)C(=O)OCCCC(=O)N(C)C)=C1,0.8624006485456319
S1C=NC(C)=C1CCCl,1.4024022365707352
C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3,2.3857663447693156
N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3,1.8779708427897357
N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3,3.375438347994926
C2=CC=C(Cl)C(N=C1NCCN1)=C2Cl,3.759845038450303
C2=C(Cl)C(S(=O)(=O)N)=CC(C(=O)NN1C(C)CCCC1C)=C2,2.538881375740623
Clc1ccccc1[C@H](N2Cc3ccsc3CC2)C(=O)OC,2.4107053656086768
OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,3.2761890692903792
C1=CC=C(Cl)C(CC(C)(C)N)=C1,2.343411809448261
S2C4=C(N=C(N1CCN(C)CC1)C3=C2C=CC(Cl)=C3)C=CC=C4,3.1384588518610577
N2=C(C1=CC=CC=C1Cl)C3=C(N(C)C(=O)C2)SC(CC)=C3,2.5035470558556034
O=C(O)[C@H]3N4C(=O)[C@H](NC(=O)c2c(C)onc2c1ccccc1Cl)[C@@H]4SC3(C)C,1.1169240239152287
C1=C(Cl)C=C2C(=C1)NC(=O)CN3COCC23C4=C(Cl)C=CC=C4,3.2420582430265528
C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4,1.3382216986277449
O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,1.6980486128509542
OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,1.857867820356284
CC(=O)OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C,1.9057750553132977
O=C1OC2=C(C=CC=C2)C=C1,1.9420606555667552
C1(=O)C4=C(OC(C(=O)O)=C1)C=CC=C4OCC(O)COC3C2C(=O)C=C(C(=O)O)OC=2C=CC=3,1.5467342206415753
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C1(N)CCCCC1)[C@H]3SC2(C)C,1.0108521276177598
C2C(C)(C)CC(OC(=O)C(O)C1=CC=CC=C1)CC2C,1.0149806743113827
Oc1ccc2c(c1)C3(C)CCN(CC2C3C)CC4CC4,3.609479528821897
C3N(C(C1=CC=CC=C1)C2=CC=CC=C2)CCN(C)C3,1.903058489718452
C2(=O)NC(=O)C(C1=CCCCC1)(CC)C(=O)N2,1.5492773064863439
C3=C(OC(=O)C)C=CC(C(=C1CCCCC1)C2=CC=C(OC(C)=O)C=C2)=C3,1.737493363773965
C2=CC(N1C(N)=NC(N)=NC1(C)C)=CC=C2Cl,2.8784654840670894
C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CC2CCCC2)N3,4.1817095302645555
ClCCN(CCCl)[P]1(=O)NCCCO1,1.717813580295204
O=C1[C@H](N)CON1,0.7862749854183021
C1(S(N)(=O)=O)=C(Cl)C=C4C(=C1)S(=O)(=O)NC(C2C3C=CC(C2)C3)N4,3.5909282171449095
C2=CC4=C(C(=C1CCN(C)CC1)C3=C2C=CC=C3)C=CC=C4,2.7595139487789795
CC(=O)[C@@]3(O)CC[C@H]4[C@@H]5/C=C(/Cl)\C2=C\C(=O)[C@@H]1C[C@@H]1[C@]2(C)[C@H]5CC[C@]34C,1.8749465713430296
O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,1.9211011619865292
SCCN,0.36488426625616077
OC(=O)[C@@H](N)CS,0.08335274087496676
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1,1.9546294488856664
O=C(N)C1=C(N=CN1)/N=N/N(C)C,1.60729581229911
C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C,4.922696746216661
O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C,1.4043645867597667
C3(N(=O)=O)=CC=C(C2OC(C=NN1C(=O)NC(=O)C1)=CC=2)C=C3,1.6731535984310306
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,1.696008289380146
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.6888150919845435
CN(CCO)C,0.7739628565121954
C1=CC=C2C(=C1)CN(C(N)=N)CC2,1.5446392497187393
[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,4.001345891616405
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,0.7487181784906511
OC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C(=O)C[C@H]1[C@H]3C(=O)C[C@@H]2CC(=O)CC[C@]12C,1.0307602530813513
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,1.9375877643479869
CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,1.9966761106492465
CC(=O)[C@@]53O[C@@](C)(O[C@@H]5C[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@@]23C)c6ccccc6,2.2539132001593387
CS(=O)(=O)Nc1cc2\C=C(/Nc2cc1)C(=O)N3CCN(CC3)c4ncccc4NC(C)C,1.8353730910028847
CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,1.49122441640473
CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,2.348407217650488
O=C(C4=CC(OC)=C(C(OC)=C4)OC)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=CC=C6)=C6N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,4.539701527750318
N1(CCCNC)C3=C(CCC2=C1C=CC=C2)C=CC=C3,1.7265327188887554
O=C\1OC/C(=C/1)[C@H]2CC[C@@]9(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]9CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]8O[C@H](C)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C6)[C@@H](O)C7)[C@@H](O)C8,7.071458115171415
C#C[C@]3(O)CC[C@H]2[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4C(=C)C[C@@]23CC,5.09408382945945
OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.417705357713317
O=C(O[C@]2(C(=O)COC(C)=O)[C@H](C)C[C@H]3[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@@]4(F)[C@@H](O)C[C@]23C)c5ccco5,3.5470079015500477
CC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)CC(O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.461896265990603
CCC(=O)OCC(=O)[C@@]4(OC(=O)CC)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5268453002172913
CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.6238485224974086
CCCCC(=O)OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,3.5020422603794175
Brc1ccc(cc1)[C@H](CCN(C)C)c2ccccn2,2.6010265805272095
C(C)(C)(C(O)C(=O)NCCCO)CO,1.3916412536304326
N[C@@H](C)Cc1ccccc1,2.130996671261989
COc3ccc4C[C@H]1N(C)CC[C@@]2(CCCC[C@@H]12)c4c3,2.1325753670745407
O=C(N2CCCC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[C@H](C)CN1CCOCC1,3.071432802954132
O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.2556484895809036
OC3=CC1=C(C=C3)C[C@]2([H])CCCCC[C@](C)1[C@H]2N,3.1670871502244196
[O-]C(C1=C(I)C(NC(C)=O)=C(I)C(NC(C)=O)=C1I)=O.[Na+],0.11854032171026174
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,2.6303229518313715
C1(Cl)=CC=C2C(=C1)S(=O)(=O)NC(C)=N2,1.4599037268220798
N[C@@H]3CC[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,2.1775510050271376
C1=CC=C2C(=C1)N(CCN(C)C)C(=O)C3=C(N2C)C=CC=C3,1.391198134568155
O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,1.8009725418565588
O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,1.8683654480974357
C2=CC=CC(N1C(=O)C=C(C)N1C)=C2.C(Cl)(Cl)(Cl)C(O)O.C(Cl)(Cl)(Cl)C(O)O,1.2033106227401056
OC(=O)C(Cl)Cl,0.28626890510097
OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,0.4299512994856961
C1(S(N)(=O)=O)=CC(Cl)=C(Cl)C(S(N)(=O)=O)=C1,1.9620817218369633
C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl,1.8974784161892673
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(C)onc2c1c(Cl)cccc1Cl)[C@H]4SC3(C)C,1.449682867298967
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8277504059802467
C2(C(=O)OCCN(CC)CC)(C1CCCCC1)CCCCC2,2.3667903492526405
O=C2C1=C(N=CN2)N([C@@H]3O[C@H](CO)CC3)C=N1,1.5492042522239302
C1CN(C)CCN1C(=O)N(CC)CC,1.5213413173560386
C1=CC=CC(C(=O)C(C)N(CC)CC)=C1,2.2154706015516354
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,1.4287019233005798
C4(C(=O)O)(C1=CC=CC=C1)CCN(CCC(C#N)(C2C=CC=CC=2)C3C=CC=CC=3)CC4,3.5040609594603485
C2(C(=O)O)C=C(C1=C(F)C=C(F)C=C1)C=CC=2O,1.0003431765963466
O=C\1OC/C(=C/1)[C@H]8CC[C@@]7(O)[C@]8(C)CC[C@H]2[C@H]7CC[C@@H]3C[C@H](CC[C@]23C)O[C@@H]6O[C@H](C)[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O5)[C@@H](O)C6,7.582596842710938
O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7,7.892616832288306
C1=CC=CC2=C(NN)N=NC(NN)=C12,1.7567781523886372
O[C@H]1CC[C@H]5[C@H]2Cc4ccc(OC)c3O[C@@H]1[C@]5(CCN2C)c34,1.973964623145604
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,1.543391325713063
O[C@@H]2C\C([C@@H](C)CC2)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1,3.980471226419474
Oc1ccc(cc1)N(C)C(=O)C(Cl)Cl,0.971423001379738
CN(C)CCN1c3ccccc3S[C@H]([C@@H](OC(C)=O)C1=O)c2ccc(OC)cc2,1.7144532394427912
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(C2(C)C)C=CC=C3,1.46898772305908
C1=CC=C3C(=C1)CC(CCN(C)C)=C3C(C)C2=NC=CC=C2,3.4660040430100083
CN(C)C(C)=O,2.174451305990013
[I-].[I-].COc7ccc1cc7Oc6cc5c(CC[N+](C)(C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3OC)cc4)cc6OC,3.3553690691462825
CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c2ccc(/N=N/Nc1ccc(cc1)C(N)=N)cc2,2.013277502556098
O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,4.452682900166875
O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC,4.149176112292657
[O-]S(=O)(=O)OC.C[N+]1(C)CC\C(CC1)=C(\c2ccccc2)c3ccccc3,1.466665186983246
C2=CC(C(C1=CC=CC=C1)OCCN(C)C)=CC=C2,2.4864989224128755
C3=CC=C(C(O)(CCCN1CCCCC1)C2=CC=CC=C2)C=C3,1.791613718059737
C4=CC=CC(C3(C(=O)OCC)CCN(CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)CC3)=C4,3.133258110404378
C3N(C)CCC(OC(C1=CC=CC=C1)C2=CC=CC=C2)C3,2.9268675436041094
S=C(N(CC)CC)SSC(=S)N(CC)CC,1.5514371101835553
N3C(C1=CC=CC=C1)=C(C2=CC=CC=C2)OC=3N(CCO)CCO,1.210015638999973
C1=CC=C4C(=C1)SC(=CC=CC=CC2SC3=C([N+]=2CC)C=CC=C3)N4CC.[I-],2.192284918610558
[Na+].CCN(CC)C([S-])=S,1.2336544181562434
C2(O)=C(O)C=CC(CCNC(C)CCC1=CC=C(O)C=C1)=C2,3.8770546101375967
O=S(C(C(OCC(CCCC)CC)=O)CC(OCC(CCCC)CC)=O)([O-])=O.[Na+],1.9624497461131953
O=S1(C(SC(S(N)(=O)=O)=C2)=C2[C@@H](NCC)C[C@@H]1C)=O,2.511134446272754
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(SC2)C=CC=C3,2.072531843749702
[Cl-].[Cl-].COc1cc(cc(OC)c1OC)C[C@H]5c6c(OC)c(OC)c(OC)cc6CC[N@+]5(C)CCCOC(=O)CCC(=O)OCCC[N@+]3(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]3Cc2cc(OC)c(OC)c(OC)c2,4.344835507293554
C4(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(CC)CC4CCN3CCOCC3,1.976014153777693
C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N,3.2281225415002415
C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F,3.020077533144982
C1=CC=C2C(=C1)C(=CCCN(C)C)C3=C(CO2)C=CC=C3,1.747219308291041
F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,1.0902447226026872
N1(C)C(=O)N(C)C3=C(C1=O)N(CC2OCCO2)C=N3,1.3014432930058808
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.3496086965989473
C2=CC=C(C(C)(C1=NC=CC=C1)OCCN(C)C)C=C2,2.811821482284166
O=C2C[C@@H]3CC[C@H]1[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]1[C@@]3(C)C[C@H]2C,2.2608235857045584
CCC(=O)O[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3CC[C@H]1CC(=O)[C@H](C)C[C@@]12C,2.3342251060591237
C1=CC=C4C(=C1)N(C3CCN(CCCC(=O)C2=CC=C(F)C=C2)CC=3)C(=O)N4,3.1397959768012327
CC(=O)[C@H]2CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@@]1(C)[C@@H]4CC[C@]23C,2.7958047145759513
N1(C)C(=O)N(C)C2=C(C1=O)N(CC(O)CO)C=N2,0.6270970024669014
[N+](C)(C)(C)CCSP(=O)(OCC)OCC.[I-],3.360739686057979
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O,0.6206454830023264
C1(O)=CC=CC([N+](C)(C)CC)=C1.[Cl-],2.459593087197957
NC(CCCN)(C(=O)O)C(F)F,-0.34158360980212127
COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC,2.6818189170539646
N2N(C)C(=O)C(OCC)=C(N1CCOCC1)C=2,1.8564457948600395
O=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC,2.751577683546046
O=C(NC2=CC=CC=C2CCC3N(C)CCCC3)C1=CC=C(OC)C=C1,2.024677826444001
C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC,1.2045525459590356
O[C@@H]([C@H](C)NC)[C@]1=CC=CC=C1,1.995378214207359
OC1=CC([C@H](CNC)O)=CC=C1O,4.04021942871232
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4,2.349608664637281
O=C(O)CCC/C=C2\O[C@](C[C@H]1O)([H])[C@@](C2)([H])[C@H]1/C=C/[C@H](CCCCC)O,7.54711609672089
N3C=C(C=C(CC1=CC=CS1)C(=O)O)N(CC2=CC=C(C(O)=O)C=C2)C=3CCCC,1.504039005523735
[O-][N+](OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O)=O,2.2574486872410398
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O,1.0415269008930863
CCCCCCCCCCCCCCCCCC(O)=O.CC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.2013605538037002
CCOC(=O)CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.1114079825109422
CCC(=O)O[C@@H]3[C@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C,1.0734957819304656
C1=C(CCC(=O)OC)C=CC(OCC(O)CNC(C)C)=C1,3.169342268658324
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,3.9469923996879293
Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,2.736208400083253
O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5,2.876781156995716
Oc4cc5CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CCC3CCCC3)c5cc4,2.8993413547002964
CCC(=O)Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CC)c4cc3,2.885935917894018
CCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.8859845505622688
ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,1.6749593909042528
CCCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.9451315166878405
CCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CCc1cc(O)ccc1[C@H]4CC[C@]23C,2.8530875563352898
OS(=O)(=O)Oc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1.C1CNCCN1,3.9707319148570175
OC[C@H](CC)NCCN[C@H](CO)CC,0.9123491049643205
C1(OC)=C(O)C=CC(C(=O)N(CC)CC)=C1,1.7286909717273558
OC(=O)CCCCCCC/C=C\CCCCCCCC.NCCO,0.6153379228080549
C1(OCC)=C(OCC)C=C3C(=C1)C(CC2=CC(OCC)=C(OCC)C=C2)=NC=C3,1.5971370002349343
C(O)(C=CCl)(C#C)CC,0.9374480975545904
C1(S(=O)(=O)N(CC)CC)=CC=C(C(=O)O)C=C1,0.7114800778904068
NC(=O)C1=C(C=CC=C1)OCC,0.39385555309911235
C1CCCC(OC(N)=O)(C#C)C1,1.0005328409839511
[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,5.7729131767163135
NC(=S)C1=CC(=NC=C1)CC,0.9980279413209269
C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C,2.2720582477643827
C2(C1=CC=CC=C1)(C(=O)OCC)CCCN(C)CC2,1.417237991529243
C1=CC=C2C(=C1)N(CC(C)N(CC)CC)C3=C(S2)C=CC=C3,1.4948114685163558
C1(C)(CC)CC(=O)NC1=O,0.9270189908606725
C2(C1C(=O)N(CC)C(=O)N1)=CC=CC=C2,0.6111392831743085
C1(OCC)=CC=C2C(=C1)SC(S(N)(=O)=O)=N2,1.4915084912664964
CCO,-0.3365968709519585
CC(=O)OCC,0.54706103978259
CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C,3.6359710267204814
O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](O)(CC[C@@H]23)C#C,4.2550342279257025
CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,4.362189451082295
C1(C)=CC=CC(C)=C1NC(=O)C(N(CCC)CC)CC,1.617438946697735
C(O)(C)(P(O)(=O)O)P(O)(=O)O,1.0128966725993154
C1=CC(O)=CC(C(O)CNCC)=C1,2.337588923220481
C2(C1=CC=CC=C1Cl)=NCC4N(C3=C2C=C(CC)S3)C(C)=NN=4,3.7109729996340306
N1(C)C(=O)N(C)C2=C(C1=O)N(CCO)C=N2,1.4300227225358164
N1(C)C(=O)N(C)C3=C(C1=O)N(CCOC(=O)C(C)(C)OC2=CC=C(Cl)C=C2)C=N3,1.5272140575421995
N2C=C(C(=O)OCC)N(C(C)C1=CC=CC=C1)C=2,2.6097527324543215
C3(=O)N(CC)C(CC)=NN3CCCN2CCN(C1=CC(Cl)=CC=C1)CC2,2.1794501221869633
COc1cc(cc(OC)c1O)[C@@H]5c2cc7OCOc7cc2C(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)C6COC(=O)[C@H]56,2.3384244700309766
C1(C)=C(OC)C=C(C)C(C=CC(C)=CC=CC(C)=CC(=O)OCC)=C1C,2.3735035408554177
C[C@]41/C=C\C(=O)\C=C4\C(=C)C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12,2.869823131127748
C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C,1.1090136440848102
C1SC(N=C(N)N)=NC=1CSCCC(N)=NS(N)(=O)=O,2.704077678370518
C6=CC(C4N(N=NN2C(C1=CC=CC=C1)=C(C)[N+]3=C2C=CC=C3)C5=[N+](C=4C)C=CC=C5)=CC=C6.[Br-].[Br-],2.7812801616944047
C1=CC=CC=C1C(COC(N)=O)COC(N)=O,0.5988631748143948
C2(C)=C(C(=O)OCC)C(C1=CC=CC(Cl)=C1Cl)C(C(=O)OC)=C(C)N2,3.0621738923447612
C2=CC=CC(C1=CC=C(C(=O)CCC(O)=O)C=C1)=C2,1.2292219001469813
C1=CC=C(C(F)(F)F)C=C1CC(C)NCC,2.0630655482984537
C2(OC1=CC=CC=C1)=CC=CC(C(C)C(=O)O)=C2,0.6853293840075535
C2(O)=CC(O)=CC(C(O)CNC(C)CC1=CC=C(O)C=C1)=C2,4.055436946979553
C1=C(Cl)C=CC(C(O)(C)CC(C)(O)C)=C1,1.3592949900175615
C3=CC=CC(CCN1CCC2(CC1)OC(=O)NC2)=C3,1.5124367337430802
C3=CC=CC=C3N(C(=O)CC)C2CCN(CCC1=CC=CC=C1)CC2,3.497563241655873
O=C(O)CC1=C(C(C=C3)=CC=C3Cl)N=C(C2=CC=CC=C2)S1,1.3421603140412195
C3(=O)C(CC=C(C)C)C(=O)N(C1=CC=CC=C1)N3C2=CC=CC=C2,1.4087621617895227
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,3.6505327350674266
C2=CC=C4C(=C2C(=O)OCCN1CCCCC1)OC(C3=CC=CC=C3)=C(C)C4=O,1.4688353070299
C2=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=C2C(=O)NCC1CCCCN1,1.9183897075198328
C1C=CC3=C2C=1C=CC=C2C4=C3C=CC(C(=O)CCC(O)=O)=C4,1.2577552345057197
O=C2N1[C@]([C@@]([H])2NC(C3=C(C)ON=C3C(C(Cl)=CC=C4)=C4F)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.8328073499687287
F\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](O)[C@@H](CO)O2,2.6131234678830246
C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3,2.2732206117664813
C1=C(F)C(N)=NC(=O)N1,-0.0651903714461046
OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)nc(F)nc12)[C@@H](O)[C@@H]3O,2.7325979675055523
OCC(=O)[C@@]4(O)CC[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)CCC(=O)/C=C3/CC[C@@H]12,5.3575815318877185
CC(=O)OCC(=O)[C@@]4(O)CC[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)CCC(=O)/C=C3/CC[C@@H]12,5.403096923438063
C2=CC=CC(NC1=CC(C(F)(F)F)=CC=C1)=C2C(O)=O,1.4490615072562947
C1=C(F)C=C2C(=C1)N3C(CN(C)C2=O)=C(C(=O)OCC)N=C3,3.7828857429513048
N2=C(C1=CC=CC=C1F)C3=C(N(C)C(=O)C2)C=CC(N(=O)=O)=C3,3.9734928494076436
O=C1C(=CNC(=O)N1)F,1.035019933819549
C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2,2.3665649665944057
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4,3.1185552150334517
O=C(CCCCCCCCC)OCCN(CC4)CCN4CCCN2C1=CC=CC=C1SC3=C2C=C(C(F)(F)F)C=C3,3.2497093493470732
O=C(CCCCCC)OCCN4CCN(CC4)CCCN1C(C=C3C(F)(F)F)=C(C=C3)SC2=C1C=CC=C2,3.2176744718927925
C3=CC(F)=C(C1=NCC(=O)N(CCN(CC)CC)C2=C1C=C(Cl)C=C2)C=C3,2.8897253931821774
C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)CN4C3(C2=CC=CC=C2F)OCC4,3.27509152885986
O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,2.7902080152174626
O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O,4.520978228096101
C3OCCN(C(=O)CN(C)CC2=C(NC(=O)C1=CC=CC=C1)C=CC=C2Cl)C3,1.7010134956483738
C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(S(=O)(=O)N(C)C)=C3,2.4689363637528565
Oc1ccc(cc1NC=O)[C@@H](O)CN[C@H](C)Cc2ccc(OC)cc2,2.110558009919624
[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O,0.20400861482035024
O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3,2.627167502331932
O=C(N)C(C=C3)=CC1=C3NC2=C1C[C@H](NC)CC2,3.2892397357256478
O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO,-0.3644875653928546
O[C@@H]1[C@@](O)(CO)OC[C@@H](O)[C@H]1O,-0.3644876136060422
NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,1.5194921057384583
O=CN(/C(C)=C(CCO)/SSCC2OCCC2)CC1=C(N)N=C(C)N=C1,2.377759041358683
C1=C(CCCC)C=CC(C(O)=O)=N1,1.3783148379713763
C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O,1.3153062023595892
NCC1(CC(=O)O)CCCCC1,0.9325721800785028
O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O,0.25564844136771603
[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,2.649105532560765
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,1.0974888022781608
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)NC)CC[C@H]3N)[C@@H](N)C1,2.2019388986649173
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C1,2.175649269874864
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C1,2.188992981306015
O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(CC)C=C1,3.868998113501297
C1CCC3C1CN(NC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C3,1.7830269604994322
C1(OC)=CC=C4C(=C1)C(=O)N(CCC3=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C3)C(=O)C4(C)C,2.722331472610744
C3(C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NN1CCCCCC1)C=C2)C=C(C)ON=3,3.2262415062880776
O[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1,0.2532679599984882
O=C(O)CC[C@H](N)C(O)=O,0.16769916872477988
NC(=O)CCC(N)C(O)=O,-0.1362475198952365
O=C(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CS,1.7886257379733461
C2(=O)CCC(C1=CC=CC=C1)(CC)C(=O)N2,1.4163421698902512
N2N=C(C(C)(C)C)SC=2NS(=O)(=O)C1=CC=CC=C1,1.3764256940507849
OCC(O)CO,-1.0353350949066937
C(OP(O)(=O)O)C(O)CO,0.41158871627082816
C(OP(O)(=O)O)(CO)CO,0.41158871627082816
NCC(O)=O,-0.12455325423722446
C2=CC=CC(S(=O)(=O)NC1=NC=C(OCCOC)C=N1)=C2,0.9679931112301285
C(O)(CC(=O)OC1C[N+](C)(C)CC1)(C2=CC=CC=C2)C3CCCC3.[Br-],3.7911518555461514
C1(O)=C(O)C(C(C)C)=C4C(=C1C=O)C(O)=C(C2=C(C)C=C3C(=C2O)C(C=O)=C(O)C(O)=C3C(C)C)C(C)=C4,3.1923500901513098
CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23,4.4947240371621655
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1.4505770769916975
C1=CC=CC(OC)=C1O,1.0446839226786702
C1=CC=C(OC)C(OCC(O)CO)=C1,0.9961081863163943
CCC(C)(C)NC(N)=NC#N,1.1710872522771154
C1CCCCCN(CCNC(N)=N)C1,2.3766962843490123
C(=N)(N)N,0.07240064260643973
C1=C(Cl)C=C3C(=C1)N(CC(F)(F)F)C(=O)CN=C3C2=CC=CC=C2,2.1209412202328486
C1=CC(C(F)(F)F)=CC2=C1C(C(O)CCN(CCCC)CCCC)=CC3=C2C=C(Cl)C=C3Cl,1.3013978692968156
O=C(OCCNC(C)=O)C(OC2=CC=CC(C(F)(F)F)=C2)C1=CC=C(Cl)C=C1,1.3961583936694177
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)N3C(NC(C3=O)c4ccccc4)(C)C,1.0680282382330801
C2(=O)C(C)(C1CCCCC=1)C(=O)N=C(O)N2C,1.4527581389961046
OC(CN1CC[N+](C)(C)CC1)(c2ccccc2)C3CCCCC3.[O-]S(=O)(=O)OC,2.4093214485200267
OC1=C(C=CC(=C1)O)CCCCCC,1.0664703638996937
C1N=CNC=1CCN,3.8845221623940027
N[C@@H](C\C1=C\N=C/N1)C(O)=O,0.19076454404351953
CN3[C@@H]1CC[C@H]3CC(C1)OC(=O)C(O)c2ccccc2.BrC,2.744406016256308
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(CO)=CC=C3NCCN(CC)CC,1.5520373620663175
C1=CC=C2C(=C1)C(NN)=NN=C2,1.6821529936153636
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,1.9513916377517606
[C@]325c1c4c(OC)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,2.601138657871806
C1(S(=O)(=O)N)=C(C(F)(F)F)C=C2C(=C1)S(=O)(=O)NCN2,1.9977667540134996
[C@]325c1c4c(O)ccc1C[C@H]([C@@H]2CCC([C@@H]3O4)=O)N(CC5)C,2.8532991040262954
C1=C(O)C=CC(CC(N)C)=C1,1.5775079419644025
C1=C(Cl)C=C2C(=C1)C(NC(C)CCCN(CC)CCO)=CC=N2,1.5261732055546686
C2=C(C(N)=N)C=C(O)C(C=CC1=CC=C(C(N)=N)C=C1)=C2,1.8275249082678984
C3(Cl)=CC=C(C(C1=CC=CC=C1)N2CCN(CCOCCO)CC2)C=C3,1.7497945645465387
C1=C(CCNC)C=C(OC(=O)C(C)C)C(OC(=O)C(C)C)=C1,1.4876822467976252
CC(C1=CC=C(C=C1)CC(C)C)C(=O)O,0.7124055527809883
C2(CC(C)C)=CC=C(C(C)C(=O)OCC1=NC=CC=C1)C=C2,0.8712684432668263
C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,1.8084345973019054
CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2ccccc2C(=O)c3c(O)c5C4,2.2654239784130534
N21/C(=C(/SCCNC=N)C[C@@H]1[C@H](C2=O)[C@H](O)C)C(=O)O,0.6520477704408433
O.O[C@@H]5Cc1ccccc1[C@@H]5NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CN4CCN(Cc3cnccc3)C[C@H]4C(=O)NC(C)(C)C,1.5778664498922574
[Na+].[O-]S(=O)(=O)CCCC[N+]=6c2ccc1ccccc1c2C(C)(C)C=6/C=C/C=C/C=C/C=C5\N(CCCCS([O-])(=O)=O)c4ccc3ccccc3c4C5(C)C,3.1903108795552044
O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.25564844136771603
O=C(O[C@H]6[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@@H]6OC(=O)c5cccnc5)c7cccnc7,1.0847453744438431
C2(I)=C(C(=O)NC)C(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C1I)C(I)=C2C(O)=O,1.0982505788956791
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O,0.913076430197462
C1(I)=C(CNC(C)=O)C(I)=C(NC(C)=O)C(I)=C1C(O)=O,0.7979182523942076
O1C(CO)COC1CCI,1.8096509573903674
C1C(OC(O1)C(C)I)CO,1.8096509573903674
C2(I)=CC(I)=C(NC(=O)CCCCC(=O)NC1=C(I)C(C(=O)O)=C(I)C=C1I)C(I)=C2C(O)=O,0.8340976183972291
O=C(O)CN/1/C=C(/I)C(=O)C(\I)=C\1.OCCNCCO,0.7076247404943937
C1(I)=CC(I)=C2C(=C1O)N=CC=C2,1.121615689400948
C1(O)=C(I)C=NC(S)=N1,1.7059472973785967
C1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C=1N(C(C)=O)CC(O)CO,0.8730233860524046
O=C(NC(CO)CO)C1=C(I)C(NC([C@H](C)O)=O)=C(I)C(C(NC(CO)CO)=O)=C1I,0.8904686879689296
C1=C(I)C(N)=C(I)C(CC(C(=O)O)CC)=C1I,0.7565843016583329
C1(I)=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.522534818148406
C1=CC=CC(C(C)CCCCCCCCC(=O)OCC)=C1I,0.522534818148406
C1=C(I)C=CC(C(C)CCCCCCCCC(=O)OCC)=C1,0.522534818148406
C1(NC(=O)COC)=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)N(C)CC(O)CO)=C1I,0.8982379008028532
C1(I)=C(NC(C)=O)C(I)=C(C(=O)NC)C(I)=C1C(=O)O,0.7881072331701404
C2(I)=C(C(=O)NC(C(O)CO)CO)C(I)=C(N(C)C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(C(O)CO)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C(I)=C2C(=O)NC(CO)C(O)CO,1.211182833743033
Ic1c(c(I)c(c(I)c1N(C)C(C)=O)C(=O)NCC(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(O)=O)c2I)C(=O)NC,1.1034202303865581
C1(N=CN(C)C)=C(I)C=C(I)C(CCC(O)=O)=C1I,0.7766701213809317
C1=CC(C(=O)NNC(C)C)=CC=N1,1.8554440895263364
C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5,1.9330106387378019
C1=C(N)C=CC(C(=O)OCC(C)C)=C1,1.4619763639693673
C2(CNNC(=O)C1C=C(C)ON=1)=CC=CC=C2,2.364082717985676
CC(C)=CCCC(C)NC,1.416001037944558
O=C(C1=CC=NC=C1)NN,1.1371619283660979
C(C(=O)N)(CC[N+](C)(C(C)C)C(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,3.3256986476126005
C1=C(O)C(O)=CC(C(O)CNC(C)C)=C1,3.1020958294001386
[N+](O[C@H]2[C@@H]1[C@@H]([C@@H](O)CO1)OC2)([O-])=O,1.9803187685613108
OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O,2.176720703409451
C2=C(O)C=CC(C(O)C(C)NC(C)COC1=CC=CC=C1)=C2,2.355262960498419
C=1(C(\C(C(=O)OC)=C(/NC=1C)C)c3c2c(non2)ccc3)C(OC(C)C)=O,3.3471103902278507
N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7,1.8485791292274965
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@]([C@@H](C)CC)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,3.7659628317048566
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@](C(C)C)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O,3.7589452727745396
CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC,1.2190576889091864
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.5092013032571618
N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.5083176866247376
N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.5092013032571618
C2CCCC(NC)(C1=C(Cl)C=CC=C1)C2=O,2.0750452988567516
C1=CC=C4C(=C1)NC(=O)N(CCN3CCC(C(=O)C2=CC=C(F)C=C2)CC3)C4=O,2.473214440808827
C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O,2.0090574218844317
C1=CC=C3C(=C1)CC(=O)C4=C(C3=C2CCN(C)CC2)C=CS4,3.9681115310308965
C2=CC=CC(CCC(C)NCC(O)C1=CC=C(O)C(C(N)=O)=C1)=C2,0.9143503776680374
C(O)(=O)C(C)O,-0.045381747149065454
[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O,0.5344024331009599
[C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO,1.6613510852159765
C2=CC=C(C1=C(N)N=C(N)N=N1)C(Cl)=C2Cl,1.584269126506437
[C@@]82([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)(CC[C@@H]9[C@]7(CCC(O[C@@H]3O[C@@H]([C@H]([C@H](C3)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H]([C@H](O4)CO)O)O)[C@H](C5)OC(=O)C)C)[C@H](C6)O)C)C)C[C@H]7CC[C@@H]89)C)C)O,4.4639316826439055
O[C@]([C@@]3([H])[C@@]4([H])[C@@](C(C6)CC3)(C)CCC6O[C@@H]1O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C1)(C[C@@H]2O)[C@@](CC4)(C)[C@H]2[C@@]5=CC(OC5)=O,4.471043024696907
[C@@]32([C@@]([C@@H](/C1=C/C(=O)OC1)CC2)([C@H](O)C[C@H]4[C@H]3CC[C@H]9[C@@]4(CC[C@H](O[C@@H]5O[C@@H]([C@H]([C@H](C5)O)O[C@@H]8O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@H]6[C@@H]([C@@H](O)[C@@H]([C@H](O6)CO)O)O)[C@H](C7)OC(=O)C)C)C(C8)O)C)C)C9)C)C)O,4.471043024696907
O[C@]([C@@](CC6)([H])[C@]([C@](CC5)(C)C6CC5O[C@@H]2O[C@H](C)[C@@H](O[C@@H](C[C@@H]9O)O[C@H](C)[C@H]9O[C@@H]8O[C@H](C)[C@H]([C@@H](OC(C)=O)C8)O[C@H](O[C@H](CO)[C@H]7O)[C@H](O)[C@H]7O)[C@@H](O)C2)([H])C[C@H]1O)(C[C@@H]3O)[C@@]1(C)[C@H]3[C@@]4=CC(OC4)=O,4.478039795811652
C1=CC=C3C(=C1)N=C(S(=O)CC2=NC=CC(OCC(F)(F)F)=C2C)N3,2.8684815851632623
C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C,2.9092527955049716
C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2,3.835169887595188
CC(C)C[C@H](N)C(O)=O,0.11784418634714941
C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O,1.9420670589340918
[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)CC=C,3.628286118129601
N\1=C3/SCCN3C[C@@H]/1c2ccccc2,2.389605040715558
O=C1CCCN1[C@@H](CC)C(=O)N,0.45283126980087196
C[N+](C)(C)C[C@H](O)CC([O-])=O,0.5127568749774384
Oc1ccc(C[C@H](N)C(O)=O)cc1O,0.17102862093396223
O[C@@H](CN1CCN(CC1)c2ccccc2)CO,1.8963610292509534
O=C(C)O[C@@H](CC)C(C[C@@H](N(C)C)C)(C2=CC=CC=C2)C1=CC=CC=C1,1.9463266502599281
[C@]([C@H](CN(C)C)C)(OC(=O)CC)(Cc1ccccc1)c2ccccc2,2.3080864132572163
[C@]243c1c(ccc(c1)O)C[C@H]([C@@H]2CCCC3)N(CC4)C,3.23446770969709
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2,4.969703360613359
[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O)O)SC,1.0866562290837596
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2,5.590846838414991
CCN(CC)C(=O)N[C@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,3.6088452054983753
[H][C@]([C@@H](C(CC1N)N)O)([C@]([H])1O[C@@H](O2)[C@@H](C[C@@H]([C@@H]2CO)O)N)O[C@@H]3O[C@@H](CO)[C@H]([C@H]3O)O[C@]([H])(O[C@@H]4CN)C(N)[C@H](O)[C@]([H])4O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@@H](O5)CO,1.659107223109996
N2([C@@H](CC(=O)c1ccccc1)CCC[C@H]2C[C@@H](c3ccccc3)O)C,3.3054997565792292
C1=CC=C3C(=C1)CCC4=C(N3CCCN(C)CC(=O)C2=CC=C(Cl)C=C2)C=CC=C4,2.078102837245798
C2(Cl)=CC=CC(Cl)=C2OC(C)C1=NCCN1,3.81146068693089
C1CCC(NC(=O)N(N=O)CCCl)CC1,1.82334267579409
O=C1N(C(C(O)=O)=C2Cl)[C@@](CC2)([H])[C@@]([H])1NC([C@H](N)C(\C=C/C)=C)=O.O,1.741467257723024
C4(=C1C3=C(CCC2=C1C=CC(Cl)=C2)C=CC=N3)CCN(C(=O)OCC)CC4,3.360349862499416
C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl,3.2840024087785307
C3=CC=CC(CC(=O)N(C1=CC=C(Cl)C=C1)C2CCN(C(C)C)CC2)=C3,1.7451492419731802
N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC,2.403532120004247
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,2.4831093997394413
C1=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(O3)C=CC(Cl)=C4,1.8954835196394195
C1=CC=C2C(=C1)C(=O)C3=C(S2)C(C)=CC=C3NCCN(CC)CC,1.0096503830270362
CCN(CC)C(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,4.412872973297699
N[C@@H](CCCCN)C(O)=O,0.16491041740146128
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,0.5344024331009599
C1=CC=CC(C(O)C(=O)O)=C1,0.3581384729619139
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,-0.7390843387078841
O[C@H]([C@H](O)CNCCCl)[C@H](O)[C@H](O)CNCCCl,1.9621384174345975
C1=CC=C3C(=C1)C4N(C3(O)C2=CC=C(Cl)C=C2)CCN=4,3.932004582746081
C2=C(OC)C=CC(CC(C)N(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)CC)=C2,1.8037090405988514
NC(=O)OCC(C)(C(C)CC)COC(N)=O,1.0649758386082961
C1CC2C(C)(C)C(C)(NC)C1C2,2.6033368856837873
ClCCN(C)CCCl,2.5912165835008327
C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=CC(C)=C2)CC3)=C4,2.369402835618332
C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O,1.064467168928715
[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)(CNC)O,0.2905100260044566
O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2,3.4453636374487573
OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,3.4845848138794286
OC1=C(C)C=C(O)C2=CC=CC=C12,3.0183214577770547
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.7135460368943742
Clc1cc(c(O)c(c1)c2cc(Cl)cc(c2O)[N+]([O-])=O)[N+]([O-])=O,2.236904694474015
OC(CC(C1)C)C(C1)C(C)C,1.8928383906929813
C#CC(O)(C)CC,0.7691490531808808
C3=CC=C(C(O)(C(=O)OC1C[N+](C)(C)CCC1)C2=CC=CC=C2)C=C3.[Br-],2.1011565277168605
C2CC(C(=O)OCC)(C1=CC=CC=C1)CCN2C,1.2171903496639196
C1=CC=C(C)C(OCC(O)CO)=C1,0.5616173624763517
C2=CC=C(OCC1OC(=O)NC1)C(OC)=C2,1.0477132639926006
C1=CC=CC(CC(C)(C)NC)=C1,2.2128781428733753
C2=CC=CC(C1(CC)NC(=O)N(C)C1=O)=C2,1.3389577545778653
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NC(=O)N2C,1.391397155346394
C2CCCC(C(=O)NC1=C(C)C=CC=C1C)N2C,1.5674231715884321
[C@@]42([C@H]([C@@H]1CCC=3[C@@]([C@H]1C(C2)=O)(\C=C/C(C=3)=O)C)C[C@@H]([C@@]4(C(=O)CO)O)C)C,2.6679834953287807
NC(=O)OCC(C)(CCC)COC(N)=O,0.7368946590283698
C1=CC=C4C(=C1)N(CC2CN3CCC2CC3)C5=C(S4)C=CC=C5,3.28576891385748
S=C1NC=NC2=C1N=CN2,1.7844092949326977
SCCS(=O)(=O)O,1.550831175639606
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(S(=O)C)=C4,1.8882625693718564
COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,5.572892867314331
C2(N)=C(C)C=CC(S(=O)(=O)NC(=O)NC1CCCCC1)=C2,1.970874151581483
c1(cc(ccc1)O)[C@H]([C@H](C)N)O,1.3026043107247467
C2(C)=CC(C)=CC(OCC1OC(=O)NC1)=C2,0.31550421265009265
CN(C)C(=N)NC(N)=N,0.4121702711670405
CC(=O)OC(C)C[N+](C)(C)C.[Cl-],2.6714259647091354
[C@]\21([C@H]([C@@H](C(=C(/C1=O)C(=O)N)\O)N(C)C)[C@H]([C@H]3/C(=C/2O)C(c4c(C3=C)cccc4O)=O)O)O,1.4697421966045505
C(=O)(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)CC,2.791613718059737
C2=CC=CC(C(CC(C)N(C)C)(C(CC)OC(=O)C)C1=CC=CC=C1)=C2,2.1810307205618744
C1=C(OC)C=C2C(=C1)C=C(C(C(C)(C)C(O)=O)CC)C=C2,3.280829405595958
[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3([C@](O)(C)CC[C@H]34)C)C,3.6536248651567926
C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(CC)CC)C3=C(O2)C=CC=C3.[Br-],1.7994749273066297
C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1,1.593156156561514
C1=CC=C3C(=C1)N=C(C)N(C2=C(C)C=CC=C2)C3=O,1.6994824473272756
C1(=O)C(CC)(CC)C(=O)NC(=O)N1C,1.59817540794663
N1N(C)C(=NC(=O)C)SC=1S(=O)(=O)N,1.674442289962088
C1=CC=C3C(=C1)N(CC2CCN(C)C2)C4=C(S3)C=CC=C4,2.772951856661596
OC[C@H](CC)NC(=O)[C@@H]2/C=C1/c3cccc4N\C=C(\C[C@H]1N(C)C2)c34,4.406900374433882
O=C2N1[C@]([C@@]([H])2NC(C(C(OC)=CC=C3)=C3OC)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.2792282082568341
N/1C(N(\C=C\1)C)=S,2.057532220177449
C1(OC)=CC=CC=C1OCC(O)COC(N)=O,0.3824502199274835
C1(=O)N(C)C(=O)NC(=O)C1(C(C)C#CCC)CC=C,2.1177754475634747
NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,2.95850587786323
COC2=CC1=C(C=C2)SC3=C(C=CC=C3)N1C[C@H](C)CN(C)C,1.9940536717850499
C1(OC)=CC=C(OC)C(C(O)C(C)N)=C1,2.802368067041389
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,2.5566833467137715
C1=CC=C(OC)C(CC(C)NC)=C1,1.2534804363742462
C2=CC=CC(C1(C)C(=O)N(C)C(=O)C1)=C2,1.006973036387257
O[C@H]2C[C@@H](O[C@H](C)[C@H]2O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@H](O)[C@H](OC)[C@@H](C)O4)[C@@H](O)C3)O[C@H]1CC[C@@]5(C)[C@@](CC[C@]6([H])[C@@]([H])5C[C@@H](O)[C@@]7(C)[C@@](O)6CC[C@@H]7[C@@](CO8)=CC8=O)([H])C1,5.076222196288871
O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1,0.8022794959512278
[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,1.6920360127312009
C(C1=CC=C(C=C1)O)(=O)OC,1.182264249789779
C2C(C)CCN(CCCC(=O)C1=CC=C(F)C=C1)C2,1.5964081207174272
C2=CC=CC(C(C(=O)OC)C1CCCCN1)=C2,2.367926205654833
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(=O)CO)(O)CC[C@H]34)C)O)C)C,1.9532816715771393
C=1C(=O)\C=C2/[C@](C)(C=1)[C@@H]3[C@@H](C[C@@H]2C)C4[C@](C)(C[C@H]3O)[C@](C(=O)COC(=O)C)(OC(=O)CC)CC4,2.054330589292068
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(COC(=O)C)=O)(O)CC[C@H]34)C)O)C)C,1.999486541732309
[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]4(O)CC[C@H]3[C@@H]2C[C@H](C)\C1=C\C(=O)/C=C\[C@]1(C)[C@H]2[C@@H](O)C[C@@]34C,2.075805240039346
O=C(COC(CCCCCCC(N(C)CCS([O-])(=O)=O)=O)=O)[C@]2(O)[C@@]1(C)C[C@H](O)[C@]([C@](C[C@@H]4C)([H])[C@@]([H])1CC2)([H])[C@](C=C3)(C)C4=CC3=O.[Na+],2.2147864997101965
CC1=CC(=O)NC(=S)N1,1.1528351498853393
C1C(C)C(=O)C(CC)(CC)C(=O)N1,1.4389121770658135
C1=2c4c3c(C[C@H]1N(C)C[C@@H](C=2)C(N[C@H](CO)CC)=O)cn(c3ccc4)C,3.5483377911490175
C1=CC=C2C(=C1)N(C)C3=C(S2)C=CC(CC(O)=O)=C3,1.3365945563524337
C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1,1.6029769336721373
c2(C(N[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)CO)O)=O)c(c(N(C(=O)C)C)c(c(c2I)NC(=O)C)I)I,0.8800964971066354
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(O)=O,0.7979182523942076
N1(C(=CN=C1C)[N+](=O)[O-])CCO,0.7109428198806806
C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)N(C)C(CCl)N2,3.3338722559797023
N2=CC=CC(C(=O)C(C)(C)C1=CN=CC=C1)=C2,0.4795729302097558
O=C(O)[C@](N)(C)CC(C=C1)=CC=C1O,0.4663876181347234
N21[C@H](SC([C@@H]1C(=O)O)(C)C)[C@@H](C2=O)NC([C@H](NC(N3C(N(S(=O)(=O)C)CC3)=O)=O)c4ccccc4)=O,0.305546111692439
C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=C3)CCN(C)C4,2.246112369581458
CC(C)[C@H]3c4ccc(F)cc4CC[C@]3(OC(=O)COC)CCN(C)CCCC=1Nc2ccccc2N=1,2.4724399959789443
C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl,0.8410763149534983
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2F)=CN=C4C,3.592262517897594
C1(OC)=CC=C(OC)C(C(O)CNC(=O)CN)=C1,3.0073761564845407
C/23=C1/C(=C\C(CC1)=O)CC[C@H]\2[C@H]5[C@](C[C@@H]3c4ccc(cc4)N(C)C)([C@@](C#CC)(O)CC5)C,1.6330579038011406
C1[C@@H]([C@H]([C@@H]([C@H]([N@]1CCO)CO)O)O)O,1.6174706350202321
C2(C)NC(=O)C(C#N)=CC=2C1=CC=NC=C1,3.6257637180288214
C1=CC=C2C(=C1)C4N(C3=C(C2)C=CC=N3)CCN(C)C4,2.548762509468842
C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,4.458818536998519
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],2.790974446004002
O=C(CC/C=C/CCC(OCCC[N+]4(C)C(CC6=CC(OC)=C(OC)C(OC)=C6)C3=CC(OC)=C(OC)C=C3CC4)=O)OCCC[N+]1(C)C(CC5=CC(OC)=C(OC)C(OC)=C5)C(C=C2OC)=C(C=C2OC)CC1.[Cl-].[Cl-],3.643518526329744
C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2,1.9142750035997649
c1(c(cc2c(c1)C[C@@H](C(=O)O)N(C2)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O)OC)OC,2.7770794512405717
C2(=O)C(CCCC)C(=O)N(C1=CC=CC=C1)N2,1.6670387093081338
C2(CN1CCOCC1)CCC3=C(C2=O)C(CC)=C(C)N3,1.8674658536044673
[C@]23([C@](OC(c1occc1)=O)([C@H](C)C[C@H]2[C@H]5[C@]([C@H](C3)O)([C@@]\4(\C(=C/C(/C=C/4)=O)CC5)C)Cl)C(=O)CCl)C,4.541104338787566
ClC2=CC=C1C=CC(/C=C/C3=CC=CC([C@H](SCC5(CC5)CC(O)=O)CCC4=C(C(O)(C)C)C=CC=C4)=C3)=NC1=C2,3.545316925896512
C1=CC=C3C(=C1)SC4=C(N3C(=O)CCN2CCOCC2)C=C(NC(=O)OCC)C=C4,1.4548617235136176
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1,2.2326426242066755
N2(C([C@@H](CSC([C@H](NC(=O)C1CCCCC1)C)=O)C)=O)[C@H](C(=O)O)CCC2,2.6004467433509912
O=C3N1/C(=C(\CO[C@@H]1[C@]3(OC)NC(=O)C(c2ccc(O)cc2)C(O)=O)CSc4nnnn4C)C(O)=O,0.892272037332458
C1=C(OCCN(C)C)C(C(C)C)=CC(OC(C)=O)=C1C,1.719459709640341
C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O,0.5578025860925537
c12[C@H]3[C@H](C(Oc1cc(cc2O)C(CCCCCC)(C)C)(C)C)CCC(C3)=O,3.571173889471996
CC(C)(C)NCC(O)COc2cccc1C[C@@H](O)[C@@H](O)Cc12,1.4611373458040708
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c1c2ccccc2ccc1OCC)[C@H]4SC3(C)C,0.6174981096991778
C1=CC=C3C(=C1)C(CC(C(=O)OCCN(CC)CC)CC2OCCC2)=CC=C3,1.583792229162559
O[C@@]1(CC[C@@H]4O)[C@]2([C@H]4OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CCC5)CC2,2.5532072581622614
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.5418023997031431
O[C@@]1(CC4)[C@]2([C@H](C4=C)OC3=C6O)C3=C(C=C6)C[C@H]1N(CC5CC5)CC2,2.6101027917009074
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(CC=C)CC5)C2)=C2C=C1,2.6691578229422053
O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C,3.515044635878855
O=C\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@H](O)CC[C@@H]23,1.915936454870329
CC12/C=C\C(CC1)(CC2)C(=O)O[C@H]4CC[C@H]5[C@@H]6CC\C3=C\C(=O)CC[C@@H]3[C@H]6CC[C@]45C,2.1034847659268014
CCCCCCCCCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@@H]1[C@H]4CC[C@]23C,2.109655717149657
O=C\1CC[C@H]5C(=C/1)/CC[C@@H]2[C@@H]5CC[C@]3(C)[C@H](CC[C@@H]23)OC(=O)CCc4ccccc4,2.086677273629351
C1=C(CCS(=O)(=O)NC)C=C3C(=C1)NC=C3C2CCN(C)CC2,3.605001308082023
C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O,3.383962289932664
C1=C(C(=O)O)OC2=C(C1=O)C=C3C(=C2CCC)N(CC)C(C(O)=O)=CC3=O,3.2024167242854116
Clc1cccc(c1)N4CCN(CCCN3/N=C(/CC)N(CCOc2ccccc2)C3=O)CC4,1.6721042152211782
N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N,0.50833850651266
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,0.7886234627942814
C1(OC(=O)N(C)C)=CC=CC([N+](C)(C)C)=C1,1.5529920960283066
NC(=O)C1=CC=CN=C1,1.1661581528588156
C2=NC=CC(C(=O)NNCCC(=O)NCC1=CC=CC=C1)=C2,1.9522668442890425
C3(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCCN(C)CC2=CC=CC=C2)=C(C)N3,2.379781222116201
C(C(COC(=O)C1=CC=CN=C1)(COC(=O)C2=CC=CN=C2)COC(=O)C3=CC=CN=C3)OC(=O)C4=CC=CN=C4,2.1434230169976645
[C@@H]1(O[C@@]([C@H]([C@@H]1OC(c2cnccc2)=O)OC(c3cnccc3)=O)(COC(c4cnccc4)=O)O)COC(c5cnccc5)=O,0.9544105806379959
OC(=O)C1=CC=CN=C1,0.993381201680139
C1=CC=C(CO)C=N1,1.3389577545778653
C2=CC=C(C(=O)O)C(NC1=CC=CC(C(F)(F)F)=C1)=N2,1.3536746500235342
C1=C(N(=O)=O)C=C3C(=C1)N(C)C(=O)CN=C3C2=CC=CC=C2,3.5496077388098373
C2=CC(C1C(C(=O)OC(C)C)=C(C)NC(C)=C1C(=O)OCCOC)=CC(N(=O)=O)=C2,1.8434822959222428
C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2,2.765169443842279
C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2,2.9266732196106884
C2(C)=C(C(=O)OC)C(C1=CC=CC(N(=O)=O)=C1)C(C(=O)OCC)=C(C)N2,3.0342937909399335
O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],1.5527375170652005
CN(=O)(CCCl)CCCl.Cl,2.7170749783260413
C1(CN(C)C)=NC(CSCCNC(NC)=CN(=O)=O)=CS1,1.8214577674401615
C1=CC=C3C(=C1N)CN(C)CC3C2=CC=CC=C2,1.8547299603049743
Oc1ccc(cc1O)[C@@H](O)CN,3.404217641831386
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)CC)C,2.781685020426547
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C,4.252110290635203
O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,4.30934441913938
O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,2.650700927865992
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@@]4(O)C)C,2.761062023633255
C1C=CC2=C(C=1)CCC3=C(C2=CCCNC)C=CC=C3,2.1978609466471277
C1N([C@H](c3c(C1)cc2OCOc2c3OC)[C@@H]5c4ccc(c(c4C(O5)=O)OC)OC)C,2.2184520202268776
[Na+].C/C(C)=C\Cc1cc(ccc1O)C(=O)N\C3=C(/[O-])c4ccc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]2O)c(C)c4OC3=O,1.4045642815693913
C2=C(O)C=CC(C(O)C(C)NC(C)CCC1=CC=CC=C1)=C2,2.573172397896414
C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4,3.096816195267265
CN(C)[C@H]4C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[C@@H]3C)[C@@H]4O,1.3150547737830898
O1CC3=C(C(=CCCN(C)C)C2=C1C=CC(CC(O)=O)=C2)C=CC=C3,3.0057165737997567
C2=C(C(O)=O)C(O)=CC=C2N=NC1=CC(C(=O)O)=C(O)C=C1,1.2576340325085225
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,2.2373117005840375
C1=CC=C2C(=C1)C4=C(N2C)CCC(CN3C(C)=NC=C3)C4=O,2.865345287630242
C1=CC=C3C(=C1)C=CC4=C(N3CCCN2CCN(CCO)CC2)C=CC=C4,1.8615294645333318
C1([C@@H](CCCCCC)[C@H](C[C@@H](OC(=O)C(CC(C)C)NC=O)CCCCCCCCCCC)O1)=O,1.9170981740747943
C2=CC=CC(C(OCCN(C)C)C1=CC=CC=C1)=C2C,1.6062416427629318
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)NC(c4c(c3ccccc3)noc4C)=O,0.6036165978641966
C1(N(=O)=O)=C(CO)C=C2C(=C1)NC(CNC(C)C)CC2,0.6679738560159485
[C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C,2.963900794993543
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,2.156417389295993
[C@@]12(c3c(NC(CN1C[C@H](O2)C)=O)ccc(c3)Cl)c4ccccc4,2.5169222722482187
[Br-].[C@H]21[C@H]3C[C@H](C[C@@H]([C@@H]1O2)[N+]3(C)CC)OC([C@@H](c4ccccc4)CO)=O,4.615232336744295
C2(C1=CC=CC=C1)N=C(CCN(CC)CC)ON=2,1.8672890057599703
O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,1.0190890267032708
CN(C)CC(C)CN2c1ccccc1S(=O)(=O)c3ccccc23,2.694972693845263
C(O)(C(=O)OCC#CCN(CC)CC)(C1=CC=CC=C1)C2CCCCC2,3.0308153394983015
O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5OC)C3=C(C=C5)C[C@H]1N(C)CC2,1.7720844106649816
c2(C(=O)CCN[C@H]([C@@H](c1ccccc1)O)C)cc(OC)ccc2,2.5929962837566563
O[C@@]1(CCC4=O)[C@]2([C@H]4OC3=C5O)C3=C(C=C5)C[C@H]1N(C)CC2,3.3029612876980976
C3=CC=C(C(O)(C(=O)OCC1=NCCCN1C)C2CCCCC2)C=C3,2.838153562208251
C1=CC=C4C(=C1)NC(=O)C4(C2=CC=C(OC(=O)C)C=C2)C3=CC=C(OC(C)=O)C=C3,2.682944657515743
O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O.O,1.173443983436256
O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c2ccccc2)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)\C(=C3/C)C4(C)C)c7ccccc7,2.256548975274406
NCCC(O)(P(O)(=O)O)P(O)(=O)O,2.1951049543043974
[Br-].[Br-].[N+]1(C)(CCCCC1)[C@@H]6[C@@H]([C@@]5([C@H]([C@H]4[C@@H]([C@]3(C[C@H]([N+]2(C)CCCCC2)[C@H](C[C@@H]3CC4)OC(=O)C)C)CC5)C6)C)OC(=O)C,3.8649083499497316
FC(F)OC(C=C2)=CC1=C2NC(S(CC3=NC=CC(OC)=C3OC)=O)=N1,2.7594920716254188
O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO,3.2727239873771374
C1(OC)=C(OC)C=C3C(=C1)C(CC2=CC=C(OC)C(OC)=C2)=NC=C3,1.5306926948212525
C1(C)OC(C)OC(C)O1,-0.27684753685251157
N1(C)C(=O)C(C)(CC)OC1=O,0.5943017589732005
OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,2.9917365847184323
CC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,3.035927533718338
C1=CC=CC(CN(C)CC#C)=C1,1.6795741701790665
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O,1.2452506725697716
FC3=CC=[C@@](C=C3)[C@H]4[C@@H](CNCC4)COC2=CC1=C(C=C2)OCO1,2.597032977190052
C1=C(O)C=CC(C(=O)CC)=C1,0.4776261903196491
N2C(=O)C(C1=CC=CC=C1)OC=2N,1.9717790847526409
O[C@@H](CNC(C)(C)C)COC1=CC=CC=C1C2CCCC2,2.340680171368051
[H][C@@]12[C@]([H])(NC(COC3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)[C@@](C)(C)S2)=O,1.146611074667657
[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,1.8978147868839292
C2=C(C(N)=N)C=CC(OCCCCCOC1=CC=C(C(=N)N)C=C1)=C2,1.9299543871382103
C2=CC(C(C(C)CC)C(=O)OC1CCN(C)CC1)=CC=C2,2.7625472504299675
OC1=CC([C@@]3(C)[C@@H](C)[C@@](N(C\C=C(C)/C)CC3)([H])C2)=C2C=C1,2.057550144733606
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,1.3720588411013508
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1,1.832187004313706
n2(c\1c([C@@H](CN/C=N/1)O)nc2)[C@@H]3O[C@H](CO)[C@H](C3)O,3.6044448831142297
N1(CCCCC(C)=O)C(=O)N(C)C2=C(C1=O)N(C)C=N2,1.143494165426842
CSC[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CCC)c34,3.7986342676085654
C3CCCC(CC(C1CCCCC1)C2CCCCC2)N3,1.7442740459053714
N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCC)C)=O,3.442547876791087
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(Cl)=C4,3.0042876609025084
C1=CC=CC(CC(=O)NC(N)=O)=C1,0.5519082052321305
CC(=O)NC1=CC=C(C=C1)OCC,0.5544060485609407
C1=C(Cl)C=CC(C(O)(C)C(C)(C)O)=C1,1.0307789882760419
C2(N)=NC(N)=CC=C2N=NC1=CC=CC=C1,1.5047398664224292
C3=CC=CC=C3C2(N1CCCCC1)CCCCC2,3.0852675603694117
C2=CC=CC(C1C(C)N(C)CCO1)=C2,1.73757763281228
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(C)Oc1ccccc1)[C@H]3SC2(C)C,0.8626275516342579
C1=CC=CC=C1CCNC(=N)NC(N)=N,2.089587007089825
C2(=O)CCC(CCN(CC)CC)(C1=CC=CC=C1)C(=O)N2,2.5393271538967235
NC(=O)NNC1=CC=CC=C1,0.7815187094174125
C1=CC=C3C(=C1)C(C2=CC=CC=C2)C4=C3CCN(C)C4,2.019300541830545
C1=CC=C3C(=C1)C(=O)C(C2=CC=CC=C2)C3=O,1.8243754544603035
C2=CC=CC(C(CCN(C)C)C1=CC=CC=C1)=N2,2.584952183250255
C2CNC(C)C(C1=CC=CC=C1)O2,2.1516588342175442
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,2.031474482468763
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.1664153796763426
C2=CC=CC(OCC(C)N(CCCl)CC1=CC=CC=C1)=C2,2.1815954835107467
C1=CC=C3C(=C1)OC(=O)C(C(CC)C2=CC=CC=C2)=C3O,2.8455907466999264
C2=CC=CC(C1C(=O)N(C)C(=O)C1)=C2,0.577975320839389
C1=CC=CC(CC(C)(C)N)=C1,2.3779842702258653
C3=C(C)C=CC(N(CC1=NCCN1)C2=CC(O)=CC=C2)=C3,3.226533936885479
C1=CC=CC(CC(N)C(O)=O)=C1,0.2179814921786371
O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,1.489078176664043
O[C@@H](CNC)c1cc(O)ccc1,2.3026043107247425
O[C@H]([C@@H](C)N)c1ccccc1,1.7024466785727028
C2=CC=CC(OCCN(C)C)=C2CC1=CC=CC=C1,1.8846996903133493
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,1.7028921597573698
CCOC(=O)c1c(C)cc2c(c1C)C(=O)N\N=C2\CO,0.14033171259796004
C3=CC=CC(C(=O)NC2=CC=C(S(=O)(=O)NC1SC=CN=1)C=C2)=C3C(=O)O,0.3047405844036922
[C@]13([C@@H](N(C)c2c1cc(OC(=O)NC)cc2)N(C)CC3)C,4.217162521460336
C/1(=C(/C(=O)c2c(C\1=O)cccc2)C)C/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,3.0337473981421823
c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC,2.619635025579216
C1=CC5=C(C=C1)N(C4CCN(CCCC(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3)CC4)C(=O)N5,3.44149867692294
C1=C(Cl)C=C3C(=C1)N(CC#C)C(=O)CN=C3C2=CC=CC=C2,2.9671790773991953
C1C=CC(OCC(O)CNC(C)C)=C2C=1NC=C2,2.395013098720429
C1=CC=C3C(=C1)N(CCCN2CCC(C(N)=O)CC2)C4=C(S3)C=CC(Cl)=C4,3.206235006410309
O=C(C)O[C@@H]4[C@@]3(C)CC[C@]2([H])[C@@]1(C)C[C@H](N6CC[N+](C)(C)CC6)[C@@H](OC(C)=O)C[C@@]([H])1CC[C@]([H])2[C@@]([H])3C[C@@H]4N5CC[N+](C)(C)CC5.[Br-].[Br-],3.928110770027065
C1=C(C(O)=O)C(=O)C3=C(N1CC)N=C(N2CCNCC2)N=C3,1.3580443663716821
C3CCC(OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2)C[N+]3(C)CC.[Br-],3.239916434734674
C1=CC=C3C(=C1)N(CCCN2CCC(CCO)CC2)C4=C(S3)C=CC(C(C)=O)=C4,2.186878278420767
O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c2ccccc2)[C@H]4SC3(C)C,0.1118963326418179
C1CNCCN1,0.11105684933861432
OC(C(=O)OCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3,2.406896152140618
C1N(C(=O)CCBr)CCN(C(=O)CCBr)C1,2.0743949071250647
C3=CC=C(C(O)(C1=CC=CC=C1)C2CCCCN2)C=C3,3.427105269091642
C1=CC=C3C(=C1)N(C(=O)CN2CCN(C)CC2)C4=C(NC3=O)C=CC=N4,2.147864640478428
C3(S(=O)(=O)N)=C(OC1=CC=CC=C1)C(N2CCCC2)=CC(C(=O)O)=C3,3.258158456985236
C2(Cl)=C(N1CC=CC1)C=CC(C(C)C(O)=O)=C2,1.277046689215603
C1=CC=C3C(=C1)CCC4=C(C3=C2CCN(C)CC2)C=CS4,3.771501848085654
C2=C(Cl)C=CC(OC(C)(C)C(=O)NC(=O)NCN1CCOCC1)=C2,0.9491661897295105
O=C([C@H]2O[C@H]3C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@@](O)(C)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O3)C1=C(O)C(C(O)=C(C(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)=C4)C)=C4C=C1C[C@@]2([H])[C@H](OC)C([C@@H](O)[C@@H](C)O)=O,4.558366695037607
C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,1.383680965141456
O[C@H]3[N+]1(CCC)[C@H](C6)C2[C@H](O)[C@]46[C@](N(C)C5=C4C=CC=C5)([H])[C@H]1C[C@H]2[C@@H]3CC,2.4437866843651794
C1=CC=CC(C=NO)=[N+]1C.[Cl-],0.7146271536717091
NC2=NC1=C(S2)C[C@@H](NCCC)CC1,3.3249551522393577
C1=CN=C2C(=C1)CC3=C(O2)C=CC(C(C)C(=O)O)=C3,1.8329661628287521
C\2=1[C@H]([C@@H](OC(=O)[C@H](CC)C)C[C@@H](C=1)O)[C@@H](CC[C@H](C[C@H](CC(O)=O)O)O)[C@H](/C=C/2)C,2.803780239780762
O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,2.511628188132021
[C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,2.2882247797604798
[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,2.0343935670882325
O=[C@](COC(C)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,2.0823008261430003
O=[C@](COC(CCC([O-])=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O.[Na+],2.1610518330435466
O=[C@](COC(COC(CCCCCCCCCCCCCCCCC)=O)=O)[C@](CC4)(O)[C@]2(C)[C@]4([H])[C@]1([H])CCC([C@@](C=C3)(C)[C@]([H])1[C@@H](O)C2)=CC3=O,2.3132096020933504
CC(C)(C)CC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,2.1389775246456644
CC(=O)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4[C@@H](O)C[C@]23C)OC(=O)CCCC,2.1647253006573064
C1=C(O)C=CC(OCC(O)CNC(C)C)=C1,2.8302864235240874
C(C1=CC=CC=C1)(C2=CC=CC=C2)=C3CC[N+](CC)(CC)C3C.[Br-],2.285971626271435
C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2,2.5388195298713487
C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,1.4183128327662096
O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,1.2326755598389028
C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1,0.6726986904967628
CNNCC1=CC=C(C=C1)C(=O)NC(C)C,1.5668333034833302
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(Cl)=C4,2.350088541869066
C3=CC=CC(C(O)(CCN1CCCC1)C2CCCCC2)=C3,2.936102456982317
N(C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1)(CCC)CCC,1.0977680464309403
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC=C3,1.2312422866839654
C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3,2.231242286683965
C1=CC=C2C(=C1)C(C(=O)OCC[N+](C)(C(C)C)C(C)C)C3=C(O2)C=CC=C3.[Br-],2.5547490047755543
C1=CC=C2C(=C1)N(CC(C)N(C)C)C3=C(S2)C=CC(C(=O)CC)=C3,2.611449615126566
[C@@H]3(O[C@H]2[C@@H]([C@H]([C@H](O[C@H]1C[C@]([C@H]([C@@H](O1)C)OC(=O)CCC)(OC(=O)CC)C)[C@H](O2)C)N(C)C)O)[C@H]([C@@H](CC(O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]3CC=O)C)O)C)=O)O)OC,1.6169976975812252
C2=CC=NC(N(C(C)CN1CCCCC1)C(=O)CC)=C2,2.042006895758761
C1(C(C)C)=CC=CC(C(C)C)=C1O,1.853139961121554
O=C(CC)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C,1.7178895277619417
C1=CC2C(C=C1)=C(OCC(O)CNC(C)C)C=CC=2,1.3844914894589966
C1CCCC(CC(C)NC)C1,1.7931767443194313
C1(I)C(=O)C(I)=CN(CC(=O)OCCC)C=1,0.6503154705510799
C(C1=CC=C(C=C1)O)(=O)OCCC,1.2557559916760062
C2=CC(N1N(C)C(C)=C(C(C)C)C1=O)=CC=C2,0.885183092609789
C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,1.1435659106918363
c12[C@H]([C@@H](C(=O)NNCC)[C@@H]([C@H](c1cc3c(c2)OCO3)O)CO)c4cc(c(c(c4)OC)OC)OC,2.153795278207894
[C@@]42([C@@]([C@@H](/C/1=C/OC(\C=C\1)=O)CC2)(CC[C@@H]5[C@]\3(CC[C@@H](/C=C/3CC[C@@H]45)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)O,4.104671851697464
O=C([C@H](CC1=CN=CN1)N[C@]([C@H](CC2)NC2=O)=O)N(CCC3)[C@@H]3[C@](N)=O,4.6385236295246175
[C@@]572[C@H]([C@@]1([C@H]([C@@H]([C@H]3[C@H]([C@@H]1C2)CN4[C@H]([C@]3(O)C)CC[C@@H](C4)C)O)O)O)[C@@H]([C@@H]([C@H]6[C@@]5(CC[C@@H]([C@]6(O7)O)O)C)O)O,4.3227414741709085
C1=CC=C2C(=C1)C(CCCNC)C3=C(C=C2)C=CC=C3,2.4205774177947146
N1(C)C(=O)N(C)C2=C(C1=O)N(CC(C)O)C=N2,0.7749604494959431
O[C@H]([C@H](C)NC)c1ccccc1,1.6160346940269787
C2(C=CC1=CC=CS1)=NCCCN2C,1.0134845155009347
NC(=O)C1=NC=CN=C1,0.613181601261416
C1=CC=C(OC(=O)N(C)C)C=[N+]1C.[Br-],1.1158029895958743
C1(C)=C(O)C(CO)=C(CO)C=N1,1.404217641831397
C2(OC)=CC=C(CN(CCN(C)C)C1=NC=CC=C1)C=C2,2.358519607815089
NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,2.2987856791522097
C3=C(Cl)C=CC(CC(=CCN1CCCC1)C2=CC=CC=C2)=C3,2.3178522332503775
[O-]C(=O)c4cc1ccccc1c(Cc2c3ccccc3cc(C([O-])=O)c2O)c4O.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C.CN(C)c1ccc2[n+](C)c(ccc2c1)/C=C/c4cc(C)n(c3ccccc3)c4C,2.3622542971190623
S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4,1.4599217676367622
N2(C([C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)=O)[C@@H](Cc3c(C2)cccc3)C(=O)O,2.5181339020321163
C1(Cl)=C(S(N)(=O)=O)C=C2C(=C1)NC(CC)NC2=O,1.9395621237971594
[H][C@]([C@@H](O)C1=C(C=C(OC)C=C4)C4=NC=C1)(C[C@@H]2CC3)N3C[C@@H]2C=C,1.511103336162967
Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5,1.675396361088345
N1([C@@H](C[C@H]2[C@@H]1CCC2)C(=O)O)C([C@@H](N[C@H](C(=O)OCC)CCc3ccccc3)C)=O,3.0971818041146553
O=C(CC3=CC(OCC)=C(C(O)=O)C=C3)N[C@@H](CC(C)C)C1=C(N2CCCCC2)C=CC=C1,3.2291896047877526
N1(C)C(=O)N(C)C3=C(C1=O)N(CCCNCC(O)C2=CC(O)=CC(O)=C2)C=N3,2.590402326604128
COc1cc(cc(OC)c1OC)/C=C/C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,4.579862975053159
O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,4.784388104391648
C1CCC(C)=C(C=CC(C)=CC=CC(C)=CCO)C1(C)C,2.4946819167114906
n2([C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O)nc(C(=O)N)nc2,0.08672402252155038
O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O,2.8766379558424933
O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(N2)=O,2.960322151089419
O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,1.6143382821320114
C1C2CC3CC1CC(C(N)C)(C2)C3,1.7311405128196462
O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,2.3047975197115256
N1=CC(CC(O)(P(O)(O)=O)P(O)(=O)O)=CC=C1,3.5313136782854118
O=C(N(CC)C)OC1=CC([C@H](C)N(C)C)=CC=C1,3.0974944925958527
CN(C)CC\C2=C\Nc1ccc(cc12)Cn3cncn3,2.731338687835023
[Br-].C=CC[N+]1(CCCC1)[C@H]6C[C@@H]5[C@](C)(CC[C@H]2[C@H]5CC[C@H]3C[C@H](O)[C@H](C[C@]23C)N4CCOCC4)[C@H]6OC(C)=O,2.7059194346184343
C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3,2.5767762828583587
[C@]43(\C(=C2\C(c1c(O)cccc1[C@](C2C[C@H]3[C@@H](/C(=C(\C4=O)C(NCN5CCCC5)=O)O)N(C)C)(O)C)=O)O)O,1.9566084251834266
O=C3NC(=O)SC3Cc2ccc(OCCN(C)c1ccccn1)cc2.OC(=O)/C=C\C(O)=O,3.551467351794474
C1(O)=CC=CC=C1C(=O)N,0.5006635814049653
C2(CO)=C(O)C=CC(C(O)CNCCCCCCOCCCCC1=CC=CC=C1)=C2,5.472511533439724
C2=CC=CC(OC(=O)C1=C(O)C=CC=C1)=C2C(=O)O,0.5878744703893997
[C@H]1(C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3)OC([C@H](CO)c4ccccc4)=O,5.963434268461844
[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],1.892975990643554
C#CCN(C)[C@H](C)CC1=CC=CC=C1,3.04977673832456
c12C(c7c([C@H](c1cc(cc2O)C(=O)O)[C@H]4c3c(c(O)cc(c3)C(=O)O)C(c5c4cccc5O[C@H]6[C@@H]([C@H]([C@H](O)[C@H](O6)CO)O)O)=O)cccc7O[C@H]8[C@@H]([C@H]([C@H](O)[C@H](O8)CO)O)O)=O,1.7131630199642967
c23[C@H](c1cc(Cl)c(cc1)Cl)CC[C@@H](c2cccc3)NC,1.9636029052083375
C2=C(Cl)C=CC(C1(C(N(C)C)CC(C)C)CCC1)=C2,3.0489822608692294
N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC,2.4535896664324035
O=C1C(C(O)=CC(O)=C2)=C2O[C@H]([C@](C=C5)=CC3=C5O[C@@H](CO)[C@H]([C@]4=CC(OC)=C(O)C=C4)O3)[C@H]1O,1.838341847986812
O=C(C(C)(C)CC)O[C@@H]1[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H]3OC(C[C@H](O)C3)=O)=C[C@H](C)C1,2.7976383214139693
C3([C@@H]1CCCCN1C(=O)C([C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C([C@@H]([C@@H](/C(=C/[C@H](C(C[C@H](O3)[C@@H](C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)=O)C)C)O)OC)=O)C)C)OC)O)=O)=O,3.8306940802294145
C1[C@@]([C@@H]([C@H]([C@H](O1)O[C@H]3[C@@H](C[C@@H]([C@@H](OC2O\C(CN)=C/CC2N)[C@@H]3O)N)N)O)NC)(O)C,2.173697385716093
O[C@@H]3[C@@H](C)[C@@]1([H])[C@@](CC3)(C)[C@]2([H])C([C@@](CC4)([H])[C@@](CC2)(C)[C@@]4([H])[C@H](C)CC/C(C(C)C)=C/C)=CC1,0.6301403521865095
CC(C)[C@H](CC)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4C\C=C1\C[C@@H](O)CC[C@]1(C)[C@H]4CC[C@@]23C,0.617741051880833
CC(C)=CCOC2=CC=C(C=CC(=O)C1=CC=C(OCC=C(C)C)C=C1OCC(O)=O)C=C2,1.9547474450393103
O=[C@@](NC2=O)[C@](N2)3C1=C(OCC3)C=CC(F)=C1,1.753142299699732
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O,-0.6601638518886888
S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1,1.7084221757671414
c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N,1.7696029283863504
C3CCCN4C[C@@H]2C[C@@H](CN1CCCC[C@H]12)[C@@H]34,1.3699211058066385
[C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O,0.6974692742283675
Cl.Clc4ccc5Sc1ccccc1N(CCCN2CCC3(CC2)NC(=O)CS3)c5c4,1.8084265132060884
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.1017288690986249
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.1228612762284382
[C@H]1(C[C@@H]([C@@H]([C@@H](OC)[C@@H](CC(=O)O[C@@H](C/C=C/C=C/[C@@H]1O[C@@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)OC(=O)CC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O)C,1.1296898535573903
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O,1.4635750616135066
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@H]3[C@@H](NC)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](CO)O3)[C@@H](NC(N)=N)[C@H](O)[C@H]1NC(N)=N,1.570376346660338
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.39018349772571315
[C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7,2.6791832937306252
OC(=O)C(S)C(S)C(O)=O,1.2605913709060002
C(O)(=O)CCC(O)=O,0.07220576722765841
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-],2.5164812865326476
C3=CC=CC(N(C(=O)CC)C2(COC)CCN(CCC1SC=CC=1)CC2)=C3,4.189266567744895
C1C(=O)N2C1S(=O)(=O)C(C)(C)C2C(=O)O,0.5436802525129864
C2=CC(NS(=O)(=O)C1=CC=C(N)C=C1)=NC(=O)N2CC,1.2461174100488868
C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(OC)=N1)=C2,0.9693780724720603
C2=C(N)C=CC(S(=O)(=O)NC1=C(OC)C(OC)=NC=N1)=C2,1.0938822973063431
C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1,1.029880496876553
C2=C(N)C=CC(S(=O)(=O)NC(=N)NC1OC(C)=C(C)N=1)=C2,0.8883819863689053
O=S(=O)(Nc1ccc(OC)nn1)c2ccc(N)cc2,1.0496877062508478
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2,0.597977211786918
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC=C(OC)C=N2,1.0496877062508478
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,0.7455903273367717
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NN=C(C)S2,0.6077704989827089
C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(C)=N1)=C2,0.9463896476901494
C2=C(N)C=CC(S(=O)(=O)NC1OC(C)=C(C)N=1)=C2,0.9045615816222589
C4=CC=C(N3C(=O)C(CCS(=O)C1=CC=CC=C1)C(=O)N3C2=CC=CC=C2)C=C4,1.483047021862169
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,0.6028799487176314
C2=C(N)C=CC(S(=O)(=O)N(C1ON=C(C)C=1C)C(=O)C)=C2,0.6663115108198987
[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1O)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O,2.22427249063314
O=S(C1=CC=C(N)C=C1)(NC2=C(OC)N=NC(OC)=C2)=O,0.7928523576209542
[Na+].[Na+].[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS([O-])=O)cc2,1.9527394723485794
C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3,1.7278247575120371
C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,0.4764596219948837
C2CCCN(C1=CC=C(S(N)(=O)=O)C=C1)S2(=O)=O,1.4629355313326775
C2(C(=O)NCC1CCCN1CC)=CC(S(=O)(=O)CC)=CC=C2OC,1.2485425549405451
C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CCN(C)C,3.1693811421956006
CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]4C[C@@H]5CN6CC\C3=C(\Nc2cc(OC)ccc23)[C@H]6C[C@@H]5[C@H](C(=O)OC)[C@H]4OC,4.124970078510158
C1(=O)C(CC=C)(C(C)CC)C(=O)NC(=O)N1,1.828300496417584
NS(=O)(=O)c1cc(ccc1OC)C[C@@H](C)NCCOc2ccccc2OCC,4.487352879774817
C(O)(=O)C(O)C(O)C(O)=O,0.6992213591362579
O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],1.8527754410863113
O=S([C@](CN1C=CN=N1)(C)[C@H]([C@](O)=O)N2C3=O)([C@@]([H])2C3)=O,1.0796024232128767
O=C1\C=C/NC(=O)N1.F\C1=C\N(C(=O)NC1=O)C2CCCO2,1.1934777688665743
C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C,2.5876324033561935
CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,3.080256818617639
C23C(c1cc5c(cc1[C@H]([C@H]2C(=O)OC3)c4cc(c(c(c4)OC)O)OC)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8sccc8)O)O,1.972238342452888
C1(OC)=C(OC)C=C4C(=C1)C(N)=NC(N3CCN(C(=O)C2CCCO2)CC3)=N4,3.065752263831251
C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2,1.0331703431200443
CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,2.9547907254688868
C4=CC=CC(C(O)(C1=CC=CC=C1)C3CCN(CCCC(O)C2=CC=C(C(C)(C)C)C=C2)CC3)=C4,2.3726114260848017
C1CC(C(C)(C)O)CCC1(O)C,0.9351660443829122
[C@@]2\1(\C(=C/C(/C=C/1)=O)CC[C@@H]4[C@@H]2CC[C@@]3(OC(=O)CC[C@H]34)C)C,1.8575523941847416
[C@]43(\C(=C2\C(c1c(O)cccc1[C@]([C@H]2C[C@H]3[C@@H](/C(=C(\C4=O)C(=O)N)O)N(C)C)(O)C)=O)O)O,1.125363589565634
N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O,1.5878800204173693
O=C2C=1/N=C\NC=1N(C)C(=O)N2C,1.3176489180054494
S2C(CCO)=C(C)[N+](CC1=CN=C(C)N=C1N)=C2.[Cl-],2.2555723046240685
OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1,0.8527509771501736
O[C@H](C1=CC=C(S(=O)(C)=O)C=C1)[C@H](NC(C(Cl)Cl)=O)COC(CN)=O.Cl,0.9539861614495553
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(SCC)=C4,2.9026726032110903
S=C1C2=C(N=CN2)N=C(N)N1,1.4900174485845135
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(S)N1,1.764285141811578
C1=CC=C3C(=C1)N(CCCN2CCN(CCOC(C)=O)CC2)C4=C(S3)C=CC(Cl)=C4,2.473248779999204
C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(S(=O)(=O)N(C)C)=C4,2.8258212793202464
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4,1.4450239372178002
S=P(N1CC1)(N1CC1)N1CC1,2.6749031449909006
C1=CC=C3C(=C1)C(=CCCN2CCN(C)CC2)C4=C(S3)C=CC(S(=O)(=O)N(C)C)=C4,2.948046262551119
O=C1NC(=S)NC=C1,1.585268954653358
C2=CC=C(C(C(=O)SCCN(CC)CC)C1=CC=CC=C1)C=C2,1.8162195515708937
N\1(C(NC(/C(=C/1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O,0.38422534739150443
C2(I)=C(O)C(I)=CC(OC1=C(I)C=C(CC(N)C(O)=O)C=C1I)=C2,5.191378357682548
Cc3ccsc3C(=C\CCN1C[C@@H](CCC1)C(O)=O)\c2sccc2C,2.5452816757797923
C1(S(=O)(=O)C)=CC=C(OC)C(C(=O)NCCN(CC)CC)=C1,1.692313098710291
C2=CC=CC(C(=O)C1SC(C(C)C(=O)O)=CC=1)=C2,1.4154879825584048
C1=C(Cl)C=C3C(=C1)SC(=O)N3CC(=O)N2CCN(CCO)CC2,1.8522844194962735
C/14=C(/C[C@H]([C@H]2[C@H]3[C@](CC[C@H]\12)([C@@](C#C)(O)CC3)C)C)CC(CC4)=O,3.8746386639383377
O=C2N1[C@]([C@@]([H])2NC([C@H]([C@](O)=O)C3=CSC=C3)=O)([H])SC(C)(C)[C@@H]1[C@@](O)=O,0.10769301186505269
C3=CC=C(CN1CC2=C(CC1)SC=C2)C(Cl)=C3,1.8011151276234518
C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,1.5994075865542505
[C@]1([C@H](N(C)C)\C=C/CC1)(C(=O)OCC)c2ccccc2,1.9143066510397149
[Br-].C3C(OC)CC(=C(C1=CC=CS1)C2SC=CC=2)C[N+]3(C)C,2.4263992086935096
C(=O)(CCCN3CCC(N1C(=S)NC2=C1C=CC=C2)CC3)C4=CC=C(F)C=C4,3.298316820840277
O[C@H](COc1nsnc1N2CCOCC2)CNC(C)(C)C,2.5002634595419995
N1C(C(=O)O)CSC1,1.12440274718165
N1C=C(N(=O)=O)N(CCS(=O)(=O)CC)C=1C,0.8707298649855353
C3=CC=CC(CN1CCC2=C(C1)SC(N)=C2C(=O)OCC)=C3,1.8012910395519928
CC(S)C(=O)NCC(O)=O,0.6902622425488344
C2C(Cl)=C(NC1=NCCN1)C3C(C=2)=NSN=3,2.62618859446465
N[C@@H]3C[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N,1.7155525570776835
C1(OC)=C(OC)C=C3C(=C1)C(CC)C(C)=NN=C3C2=CC=C(OC)C(OC)=C2,2.1846378815614287
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,1.2706018581541252
C2=CC=CC(CC1=NCCN1)=C2,1.9036750217286666
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,0.9094787669192728
C2(O)=C(O)C=C(C(=O)C1=CC=C(C)C=C1)C=C2N(=O)=O,1.9141013782713794
C2CCCN(CC(C)C(=O)C1=CC=C(C)C=C1)C2,1.6908336170360128
OC(C=C2)=C(C=C2C)[C@@](CCN(C(C)C)C(C)C)([H])C1=CC=CC=C1,1.6094445144169849
[C@]32([C@H]([C@@H]1OC(C)(C)O[C@@H]1CO2)OC(O3)(C)C)COS(=O)(=O)N,1.706537427929205
CN(C)CCOc1ccc(cc1)/C(c2ccccc2)=C(/CCCl)c3ccccc3,2.086038603806524
C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1,2.019658842910647
[C@@]1([C@@H](CN(C)C)CCCC1)(c2cc(OC)ccc2)O,1.5964490444912105
O=[C@](O)[C@H]2N(C([C@H](C)N[C@H]([C@@](OCC)=O)CCC3=CC=CC=C3)=O)[C@@]1([H])CCCC[C@@]([H])1C2,2.9072834326782293
C2=CC=CC(NC(=O)C=CC1=CC=C(OC)C(OC)=C1)=C2C(O)=O,1.8160175044314726
[C@H]1(C[C@H]1N)c2ccccc2,2.124472727560794
COc1cc(cc(OC)c1OC)C[C@@H]2NCCc3cc(O)c(O)cc23,3.0611880268486047
NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,1.881126827532313
O[C@@H]2[C@@H](OCc1ccccc1)[C@H](O[C@H]2OCC)C(COCc3ccccc3)OCc4ccccc4,1.5560998734516225
C(Br)(Br)(Br)CO,0.4514127815756166
C1(S(=O)(=O)N)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(C(Cl)Cl)N2,3.7564066403667193
C(C(Cl)(Cl)Cl)OP(O)(=O)O,0.83811798129767
C2=CC=C(C(O)(CC[N+](CC)(CC)CC)C1CCCCC1)C=C2.[Cl-],2.0265217806496887
NCCNCCNCCN,0.6426038291039422
C3=C(F)C=CC(C(=O)CCCN2CCC(O)(C1=CC(C(F)(F)F)=CC=C1)CC2)=C3,3.488314371577248
C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(F)(F)F)=C3,2.1491169269747643
C3CC(C(O)(CCN1CCCCC1)C2=CC=CC=C2)CCC3,3.0812986756229064
[C@@]153[C@@H](\C(O)=C(/C[C@@]1([C@H]2CC[C@]4([C@H]([C@@H]2CC3)CC[C@@H]4O)C)C)C#N)O5,1.6146774833435573
C2(OC)=C(OC)C(OC)=CC(C(=O)OCC(CC)(N(C)C)C1=CC=CC=C1)=C2,1.588237365399636
C1=CC=C2C(=C1)N(CC(C)CN(C)C)C3=C(S2)C=CC=C3,2.252148825714754
CC1(C(=O)N(C)C(=O)O1)C,0.553707089615462
[O-]S(=O)(=O)CC12CCC(CC1=O)C2(C)C.O=C5N(Cc1ccccc1)C3C[S+]2CCCC2C3N5Cc4ccccc4,3.9517032716300644
C2=C(OCCN(C)C)C=CC(CNC(=O)C1=CC(OC)=C(OC)C(OC)=C1)=C2,1.3666269502583364
C2(OC)=C(OC)C=C(CC1=C(N)N=C(N)N=C1)C=C2OC,1.7361463055443211
C2OCCN(C(=O)C1=CC(OC)=C(OC)C(OC)=C1)C2,0.7502064591099038
C2=C(CNC1=CC(OC)=C(OC)C(OC)=C1)C(C)=C3C(=C2)N=C(N)N=C3N,2.4811577753354683
N1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,1.9465434895527598
C1(=O)C=C(C)C2=C(O1)C(C)=C3C(=C2)C=C(C)O3,3.135681528632133
C2=CC=CC(CN(CCN(C)C)C1=NC=CC=C1)=C2,1.4071495362572142
C3=CC=NC(C(=CCN1CCCC1)C2=CC=C(C)C=C2)=C3,3.22193934387777
C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4,1.6449699549506462
OCCN(CCO)CCO,1.173734474091419
[C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4,1.388163311466399
O=[N+]([O-])OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O,3.027083593402684
NC(CO)(CO)CO,-0.39385161107525934
[Cl-].OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4,3.3303768364533664
C2(C(=O)NC1CNCCC1)=CC(OC)=C(OC)C(OC)=C2,1.7698883996114347
O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,0.3101093300412684
[Cl-].[Cl-].Oc7ccc1cc7Oc6cc5c(CC[NH+](C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3O)cc4)cc6OC,3.0094325341895396
CCCCNC(=O)OCC(C)(COC(N)=O)CCC,0.7393453128553056
[Na+].Ic1c(NC(=O)CCC)c(I)cc(I)c1CC(CC)C([O-])=O,1.1225458560207977
Oc1ccc(C[C@H](N)C(O)=O)cc1,0.25813072550329413
[C@@]43([C@H]([C@H]2[C@@H]([C@@]1([C@@H](C[C@@H](CC1)O)C[C@@H]2O)C)CC3)CC[C@@H]4[C@@H](CCC(=O)O)C)C,1.5939193205336146
CC(C)[C@H](N)C(=O)OCCOCn2cnc1c2\N=C(\N)NC1=O,0.8120247502564236
C(=O)(O)C(CCC)CCC,0.5388635380129844
CCCC(C(N)=O)CCC,0.6335796915710333
OC(=O)[C@@H](C(C)C)N(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)C(=O)CCCC,1.9122796579841692
[C@@]54([C@H]([C@H]3[C@@H]([C@]2(CC(N1CCCCC1)[C@H](C[C@@H]2CC3)OC(=O)C)C)CC4)CC(C5OC(=O)C)[N+]6(C)CCCCC6)C.[Br-],3.8046377872642054
C(C1(O)CCCCC1)(C2C=CC(OC)=CC=2)CN(C)C,1.6472292261332695
C1(=O)C(CC)(C(C)=CCC)C(=O)NC(=O)N1,1.828300496417584
O[C@@H]([C@](O)(C(N)=O)[C@@]([H])3N(C)C5=C4C=C([C@@]6([C@](OC)=O)C[C@H](C9)C[C@](CC)(O)CN9CCC7=C6NC8=C7C=CC=C8)C(OC)=C5)[C@]1(CC)C=CCN2[C@@]([H])1[C@]34CC2,3.8439050228294884
n\24c1c(CCN3[C@H]1[C@](/C=C/2C(=O)OCC)(CCC3)CC)c5c4cccc5,2.8456610665168505
C1(/NC(C(NC(C(NC(C(CNC(C(NC1=O)[C@@H]2NC(=N)N[C@H](C2)O)=O)NC(CC(CCCN)N)=O)=O)CO)=O)CO)=O)=C/NC(=O)N,1.0120019945768686
C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O,3.266296353831315
OC(=O)c1cccnc1.OCCN(C)CC(O)Cn2cnc1N(C)C(=O)N(C)C(=O)c12,1.239996134181614
C2(S(N)(=O)=O)=C(Cl)C=C(O)C(C(=O)NC1=C(C)C=CC=C1C)=C2,2.7258683039829394
C1([C@@H]([C@H]([C@@H](CO1)O)O)O)O,-0.44366885965366637
C5=CC=CC(C)=C5S(=O)(=O)NC(=O)C4=CC=C(CC1=CN(C)C3=C1C=C(NC(=O)OC2CCCC2)C=C3)C(OC)=C4,2.9360517016895646
N\1(C(\N=C(/C=C/1)N)=O)[C@@H]2O[C@@H](CC2)CO,3.750699247062215
C3=CC(C1=CC=NC2N1N=CC=2C#N)=CC(N(CC)C(=O)C)=C3,2.7858050206164613
O[C@@H]([C@@H]1O\C(=C/[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)CO,2.999098915545992
Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12,5.809419640504567
C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,1.4269035757199409
C1(C(C)N(O)C(=O)N)SC2=C(C=1)C=CC=C2,0.7713856818049103
C1=CC=C5C(=C1)SN=C5N4CCN(CCC2=C(Cl)C=C3C(=C2)CC(=O)N3)CC4,2.189371106584869
C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2,1.464980436987553
O=C1C(C(O)=C(C[C@](/C(C)=N/NC(C6=CC=CC=C6)=O)(O)C5)C([C@H]5O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)=C3O)=C3C(C2=C1C=CC=C2OC)=O.Cl,1.9887606423112953
C1(Cl)=CC=C2C(=C1)C(OCCN(C)C)=CC3=C(S2)C=CC=C3,1.645893148167076