SMILES
stringlengths 4
580
| label
int64 0
1
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|---|---|
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)CCC4(C)C3CCC12C | 0 |
Cc1cc(S(=O)(=O)NC2=NNC(C)CN2)c(S)cc1Cl | 0 |
COC(=O)c1cc(S(=O)(=O)NC2=NNC(C)CN2)c(S)cc1Cl | 0 |
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2S)=NN1 | 0 |
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2S)=NN1 | 0 |
CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2S)=NN1 | 0 |
Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2N)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2N)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2N)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)NC2=NCCN2Cc2ccccc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)N=C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)NC2=Nc3ccccc3C(c3ccccc3)N2)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(S)cc1Cl | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(SSc2cc(Cl)c(C(=O)Nc3ccccc3)cc2S(=O)(=O)Nc2nc3cccnc3[nH]2)cc1Cl | 1 |
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(SSc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2S(=O)(=O)Nc2nc3cccnc3[nH]2)cc1Cl | 0 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nc4cccnc4[nH]3)c(SSc3cc(Cl)c(C(=O)Nc4ccc(C)cc4)cc3S(=O)(=O)Nc3nc4cccnc4[nH]3)cc2Cl)cc1 | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(SSc2cc(Cl)c(C(=O)Nc3ccccc3)cc2S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)cc1Cl | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(SSc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)cc1Cl | 0 |
CC1=NN(c2nc(N)nc(-c3sccc3N)n2)C(C)(C)C1 | 0 |
CC1=NN(c2nc(N)nc(CC(=N)NO)n2)C(C)(C)C1 | 0 |
CC(C)CCCC(C)C1CCC2C1CCC1C3(C)CCC(CCC=C(c4cc(Cl)c(OCC(=O)O)c(C(=O)O)c4)c4cc(Cl)c(OCC(=O)O)c(C(=O)O)c4)CC3CCC21C | 0 |
CC(C)=CC1CC(C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O | 0 |
CC(C)=CC1CC(C)C2CCC(C)C3C(=O)C(O)=C(C)C(=O)C123 | 0 |
CC1CCC2C(C)CC3C4C(C)(C)OC(=O)C4(C)C(=O)C23C1=O | 0 |
CCOC(=O)C12C(=O)C(C)CCC1C(C)CC2C=C(C)C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c(C(=O)OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c5)c5cc(Cl)c(OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c(C(=O)OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c5)CCC4(C)C3CCC12C | 0 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CSC(COP(=O)(O)OC3CC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)OC3CO)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1CCC(n2cnc3c(O)ncnc32)O1)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CS3)O2)c(=O)n1 | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)O2)c(=O)n1 | 1 |
O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S | 1 |
O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21 | 1 |
O=C(NNC(=O)c1ccccc1S)c1ccccc1S | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCC(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCC(=O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(B(O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(B(O)O)cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 1 |
COc1c(Cl)cc(C(=CCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | 0 |
COC(=O)c1cc(C(=CCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CC(=O)Oc1cc(-c2oc3cc(OC(C)=O)c(C4OC(CO)C(O)C(O)C4O)c(OC(C)=O)c3c(=O)c2O)c(OC(C)=O)cc1O | 0 |
CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(CO)c1)c1cc(Cl)c(OC)c(CO)c1 | 0 |
CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C=O)c1)c1cc(Cl)c(OC)c(C=O)c1 | 0 |
OC(c1cnc2sccn12)C(F)(F)Sc1ccccc1 | 0 |
COc1cc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O | 0 |
COc1cc(C=C2CCCC(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O | 0 |
CC(C)(C)c1cc(C=CC(=O)CC(=O)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 |
O=C(C=Cc1ccc(O)c([N+](=O)[O-])c1)CC(=O)C=Cc1ccc(O)c([N+](=O)[O-])c1 | 0 |
O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)CCCC1=Cc1ccc(O)c([N+](=O)[O-])c1 | 0 |
O=C(C=Cc1ccc(O)c(F)c1)CC(=O)C=Cc1ccc(O)c(F)c1 | 0 |
COc1cc(C=C2CCC(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O | 0 |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCCCC3CCSS3)c(OC)c2)ccc1OC(=O)CCCCC1CCSS1 | 0 |
COc1cc(C=C2CCCC(=Cc3ccc(OC(=O)CCCCC4CCSS4)c(OC)c3)C2=O)ccc1OC(=O)CCCCC1CCSS1 | 0 |
CC(C)(C)c1cc(C=C2CCCC(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O | 0 |
COc1cc(C=C2CCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
CCN1CC(C)Cn2c(=S)[nH]c3cc(Br)cc1c32 | 1 |
CCN1c2cc(Br)cc3[nH]c(=S)n(c23)CCC1C | 1 |
CC1CCn2c(=S)[nH]c3cccc(c32)N1 | 1 |
CCc1c(C#N)c(S)nc2c1CCC2 | 1 |
CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1 | 0 |
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)O)=C(C#N)C2c1ccc(Br)cc1 | 0 |
COC(=O)CCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1 | 1 |
CC1(C)Oc2ccc3ccc(=S)oc3c2C(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | 1 |
C=C(C)C1CCC2(COC(=O)CC(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
CC(CC(=O)O)CC(=O)OCC12CCC(C(C)C)C1C1CCC3C4(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C4CCC3(C)C1(C)CC2 | 0 |
C=C(C)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
CC(C)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
C=C(C)C1CCC2(COC(=O)CC(C)(CC)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
CCC(C)(CC(=O)O)CC(=O)OCC12CCC(C(C)C)C1C1CCC3C4(C)CCC(OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)C4CCC3(C)C1(C)CC2 | 0 |
C=C(C)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | 0 |
CC(C)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | 0 |
C=C(COC(=O)CC(C)(C)CC(=O)O)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
C=C(COC(=O)CC1(CC(=O)O)CCCC1)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | 0 |
C=C(C)C1CCC2(CNC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(NC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 | 0 |
C=C(C)C1CCC2(CNC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(NC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | 0 |
O=c1c(C=NOCCCCON=Cc2cc3c(cc2[N+](=O)[O-])OCO3)coc2c(Cl)cc(Cl)cc12 | 0 |
COC(=O)C1OC12C(CO[Si](C)(C)C(C)(C)C)OC(n1cc(C)c(=O)[nH]c1=O)C2O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OC3C(=O)NO)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OC3C(=O)NN)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
CONC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
Cc1c(C(=O)c2ccccc2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C[N+](=O)[N-]Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O | 0 |
CCOC(=O)c1ccc(N[N-][N+](=O)CC2OC(n3ccc(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)cc1 | 0 |
Cc1ccc(S(=O)(=O)OCCOC(Cc2ccccc2)n2cc(C)c(=O)[nH]c2=O)cc1 | 0 |
Cc1cn(COCCCS(=O)c2ccccc2)c(=O)[nH]c1=O | 0 |
NC(=O)CC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | 0 |
[CH2-][N+](=O)CCC1(O)CC(n2ccc(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC12CCN(O)CO2 | 0 |
Cc1cn(C(Cc2ccccc2)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(O)C(CN(O)C(=O)NC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O | 0 |
CCCCCCCCCCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | 0 |
Cc1cn(COCCCOCC(=O)c2ccccc2)c(=O)[nH]c1=O | 1 |
CCOC(=O)CC1(O)C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C2CC3C(COC(CCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC3C(COC(CCCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C(Cc2ccccc2)OCC[Se]c2ccccc2)c(=O)[nH]c1=O | 0 |
Cc1c(C(=O)c2ccccc2)n(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)C(N=[N+]=[N-])C(N)=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1(O)C(Cl)C(N)=O | 0 |
Cc1cn(C2CC3C(COC(CC[Se]C#N)N3O)O2)c(=O)[nH]c1=O | 1 |
C[Se]CCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | 1 |