smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C1CC2=C(CCCCCCCCCC2)SCCCS1 | 0 |
c1ccc(SC2(Sc3ccccc3)CCCCCCCCCCC2)cc1 | 0 |
COC(=O)C1(CCCCCBr)CCCCCCCCCCC1=O | 0 |
O=C1CCCCCCCCCCC1CCCCCBr | 0 |
O=C(O)C1=C(C(=O)O)C2CCC1C2 | 0 |
CC1(C)CC(C)(C)C1=NNC(N)=O | 0 |
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)CC2(C)C)cc1 | 0 |
O=C(O)C1CC2C3CCC2C1C3=O | 0 |
Cl.NC1CC2C3CCC2C1C3=O | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3C4CCC3C2C4)cc1 | 0 |
OC1C2CCC3C2CC(C(O)(c2ccccc2)c2ccccc2)C13 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3C4C=CC3C2C4)cc1 | 0 |
O=[N+]([O-])c1ccc(OC2CC3C4C=CC3C2C4)c([N+](=O)[O-])c1 | 0 |
O=C1C2CCC3C1C(C(=O)O)C(C(=O)O)C23 | 0 |
COC(=O)C1=C(C(=O)OC)C2C3CC4C(C13)C42 | 0 |
O=C1CC2C3CC1C2C(=O)O3 | 0 |
COC(=O)C1C2CC3C1C3C2C(=O)OC | 0 |
C=C1C2CC3CCC2C(OC(=O)c2ccccc2C(=O)O)C13 | 0 |
CC(=O)OC1C2CCC3CC2C2(SCCS2)C31 | 0 |
O=C(O)C1C2CC3C(C2=O)C31 | 0 |
COC(=O)C1C2CC3C(C2=O)C31 | 0 |
COC(=O)CC1C2CC3C(C2=O)C13 | 0 |
N#CCC1C2CC3C(C2=O)C13 | 0 |
COC1(OC)C2(Cl)CCC1(Cl)C(OC(C)=O)C2 | 0 |
COC1(OC)C=CC2C1C1C=CC2C1(OC)OC | 0 |
COC(=O)CC1C2CCC1C(=O)C2 | 0 |
O=C(O)CC1CC2CC(=O)C1C2 | 0 |
CC(=O)OC1CC2CC(=O)CC1N2C | 0 |
OC(C1CCCCCCCCCC1)C(O)C1CCCCCCCCCC1 | 0 |
Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CC(NS(C)(=O)=O)c1ccccc1 | 0 |
NC(=O)NN=C1C2CC3CC(C2)C1C3 | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3CC4CC(C3)C2C4)cc1 | 0 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccccc2)c1 | 0 |
Nc1ccc(C2SCC(=O)N2NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 | 1 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccccc2Cl)c1 | 1 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccc(Cl)cc2Cl)c1 | 0 |
CN(C)c1ccc(C2SCC(=O)N2NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 | 0 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2c(O)ccc3ccccc23)c1 | 0 |
CC1C2CC3(CC(=O)O2)C(C)CC(O)C3(O)C1(C)CO | 0 |
CC(C)(C)C1=CC(=C(c2ccc(-c3c4ccc(n4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc([nH]4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc(n4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc3[nH]4)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O | 0 |
O=C1C(=Nc2ccccc2)Oc2cc(O)ccc21 | 0 |
O=C1C(=Nc2ccc(Nc3ccccc3)cc2)Oc2ccccc21 | 0 |
N#CCCC1(CCC#N)CCc2ccccc2C1=O | 0 |
CC1(C)OC(C(C)(C)O)C(C(C)(C)O)O1 | 0 |
CC(=O)NC1c2ccccc2C(C)(C)C12CCC1(CC2)OCCO1 | 0 |
COC(=O)C1CC2(CCC1=O)Cc1ccccc1C2=O | 0 |
O=C1c2ccccc2CC12CCC1(CC2)OCCO1 | 0 |
CC1(C)c2ccccc2C(O)C12CCC(=O)CC2 | 0 |
O=C1CCC2(CC1)Cc1ccccc1C2O | 0 |
CC1(C)c2ccccc2C(=O)C12CCC(=O)CC2 | 0 |
O=C(O)c1cccc(P(=O)(O)O)c1 | 0 |
O=P(O)(O)c1ccc(-c2ccc(I)cc2)cc1 | 0 |
O=P(O)(Cc1ccccc1)c1ccccc1-c1ccccc1 | 0 |
CP(C)(=S)P(C)(C)=S | 0 |
COP(=O)(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(O)CCC(=O)c1ccc2c(c1)C(C(=O)O)CC2 | 0 |
O=C(O)CCCc1ccc2c(c1)C(C(=O)O)CC2 | 0 |
CC(C)OC(=O)C1(C(C)C)CCc2ccc(C(=O)CCC(=O)O)cc21 | 0 |
O=C1CCc2cc3c(cc21)C(C(=O)O)CC3 | 0 |
O=C1CCCc2cc3c(cc21)CCC3C(=O)O | 0 |
Cc1ccc2c(c1)Nc1ccccc1P2(=O)O | 0 |
Cc1ccc2c(c1)Nc1cc(C(F)(F)F)ccc1[PH]2=O | 0 |
c1ccc(P2c3ccccc3Nc3ccccc32)cc1 | 0 |
O=[PH]1c2ccccc2Nc2ccccc21 | 0 |
[Cl-].c1ccc2c(c1)Nc1ccccc1[P+]21c2ccccc2Nc2ccccc21 | 0 |
c1ccc2c(c1)N=c1ccccc1=P21c2ccccc2Nc2ccccc21 | 0 |
O=P1(O)c2ccccc2CCc2ccccc21 | 0 |
O=P1(c2ccccc2)c2ccccc2CCc2ccccc21 | 0 |
Cc1ccc([N+](=O)[O-])cc1P(=O)(O)c1cc([N+](=O)[O-])ccc1C | 0 |
O=P1(c2ccccc2)C(c2ccccc2)CCC1c1ccccc1 | 0 |
[Cl-].c1ccc(C[P+]2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 | 0 |
O=P1(Cc2ccccc2)c2ccccc2-c2ccccc21 | 0 |
Cc1ccc(Oc2cc(C)ccc2P(=O)(O)O)cc1 | 0 |
O=C(O)c1ccc(P(=O)(O)c2ccc(C(=O)O)cc2Br)c(Br)c1 | 0 |
c1ccc(P2c3ccccc3Oc3ccccc32)cc1 | 0 |
O=P1(c2ccccc2)c2ccccc2-c2ccccc21 | 0 |
O=P1(O)c2ccccc2-c2ccccc21 | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1O2 | 0 |
Cc1cc([N+](=O)[O-])c2c(c1)P(=O)(O)c1cc(C)cc([N+](=O)[O-])c1O2 | 0 |
O=C(O)c1cc([N+](=O)[O-])c2c(c1)P(=O)(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1O2 | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1S2 | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1S2(=O)=O | 0 |
O=P(O)(O)c1ccccc1Oc1ccccc1 | 0 |
O=C(O)c1ccccc1P(=O)(O)c1ccccc1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 1 |
O=C1c2ccccc2C2C1C(c1ccccc1)C1(Cc3ccccc3C1=O)C2c1ccccc1 | 0 |
CCOC(=O)C(Cc1c2ccccc2cc2ccccc12)(NC(C)=O)C(=O)OCC | 0 |
Cl.NC(Cc1c2ccccc2cc2ccccc12)C(=O)O | 0 |
O=CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12 | 0 |
O=C1CCC2=C(CCC2)N1CCc1ccc2c(c1)OCO2 | 0 |
O=S(CC1(O)CCCCC1)c1ccccc1 | 0 |
CC1(C)CC(O)C(C)(C)C(O)C1 | 0 |
CC(C1CCCC1=O)C1CCCC1=O | 0 |
O=C1CCCC2C(O)CCCC12 | 0 |
CC12CCCC(=O)C1(C)CCC2=O | 0 |
CC12CCCC(O)C1(C)CCC2=O | 0 |
CC1=C2CC(C)(C)CC(=O)C2(C)CCC1=O | 0 |
CC=CC1(OC(=O)c2ccccc2)CC2CCCCC21 | 0 |
CCCCCCC1CC(=O)C1(Cl)Cl | 0 |
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