smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(OC=COC1CCCC1(c1ccccc1)c1ccccc1)c1ccccc1
| 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(=O)c1ccccc1
| 0 |
O=CCOCc1cc2c(cc1Br)OCO2
| 0 |
O=[N+]([O-])C=CCOCc1cc2c(cc1Br)OCO2
| 0 |
O=[N+]([O-])C=C1COCc2cc3c(cc21)OCO3
| 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12COCc1cc3c(cc12)OCO3
| 0 |
CCOC(OCC)C1CC2N(O1)OC(OC1CCCC1(c1ccccc1)c1ccccc1)C(OC(C)=O)C2(CC)Cc1ccc(OC)c(OC)c1
| 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OC2CCCC2(c2ccccc2)c2ccccc2)ON2OC(C3OCCO3)CC21
| 0 |
CCC1(c2ccc3c(c2)OCO3)[CH-][N+](=O)OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(C)=O
| 0 |
CC(=O)OC1C(OC2CCCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12CCCCC2
| 0 |
O=[N+]([O-])C=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
| 1 |
COCc1cc2c(cc1C=C[N+](=O)[O-])OCO2
| 0 |
C=C(C)CCC1[CH-][N+](=O)OC(C)(C)C1(C)C
| 0 |
C=C(C)CCC1C[CH-][N+](=O)OC1C(C)(C)C
| 0 |
COC(=O)C1C(O)C(=O)N2CCC(OC(=O)c3ccccc3)C12
| 0 |
COC(=O)C1C(OC(=O)C(OC)c2ccccc2)ON2CCC(OC(=O)c3ccccc3)C12
| 0 |
CCOC(=O)C1ON2OC(OC3CCCCC3c3ccccc3)CC3OC(=O)C1C32
| 0 |
CCOC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)CC3OC(=O)C1C32
| 0 |
CCOC(=O)C=CC(=O)OC=C[N+](=O)[O-]
| 1 |
COc1cc(C(C)(C)C)c(OC(=O)C=CC(=O)OC=C[N+](=O)[O-])c(C(C)(C)C)c1
| 0 |
CC(C)(C)OC(=O)C=CC(=O)OC=C[N+](=O)[O-]
| 0 |
CC(C)(C)OC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)CC3OC(=O)C1C32
| 0 |
COC1OC2CCN3C(=O)C(OC(=O)c4ccc([N+](=O)[O-])cc4)C1C23
| 0 |
COC(=O)C1ON2OC(OC3CCCCC3C(C)(C)c3ccccc3)CC3CCC1C32C
| 0 |
O=C(OC1C(=O)N2CCC3OC(O)C1C32)c1ccc([N+](=O)[O-])cc1
| 0 |
CS(=O)(=O)c1ccc(C(=O)OC2C(=O)N3CCC4OC(O)C2C43)cc1
| 0 |
O=C1C(O)C2C(O)OC3C2N1CC3[Si](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
COC1OC2C(O)CN3C(=O)C(OS(=O)(=O)c4ccc(C)cc4)C1C23
| 1 |
CCOC(=O)C1ON2OC(OC3CCCC3(c3ccccc3)c3ccccc3)C(OC(C)=O)C3OC(=O)C1C32
| 0 |
CC(C)OC(=O)C=CC(=O)OC=C[N+](=O)[O-]
| 0 |
CC(C)OC(=O)C1ON2OC(OC3CCCCC3c3ccccc3)C([Si](C)(C)c3ccccc3)C3OC(=O)C1C32
| 0 |
B.CS(=O)(=O)OC1CN2CC(O)C(O)C2C1CO
| 0 |
CC12CCC(C(=Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1=O)C2(C)C
| 0 |
CC12CCC(C(=Nc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
| 0 |
CC(C)(C)N=C1C(=O)C2(C)CCC1C2(C)C
| 0 |
CC12CCC(C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1=O)C2(C)C
| 0 |
CC(C)(C)NC1C2CCC(C)(C1O)C2(C)C
| 0 |
CC1(C)C2CCC1(C)C(O)C2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
| 0 |
COC(=O)CP1(=O)OC2C(C3CCC2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| 0 |
CCC(C(=O)C(=O)OC)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CCC(C(=O)C(=O)C(CC)P1(=O)OC(C)(C)CN1C(C)(C)C)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CCC(C=O)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CCC(=COC)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CCN1CCC(C)OP1(=O)Cc1ccccc1
| 0 |
COCP1(=S)OC(C)CCN1C(C)C
| 0 |
CC1CCN(C(C)C)P(=S)(Cc2ccccc2)O1
| 0 |
CCP1(=S)OC(C)CCN1C(C)C
| 0 |
CC(C)(CO)NC(=O)c1cccc(C(=O)NC(C)(C)CO)c1Br
| 0 |
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)c2Br)=N1
| 0 |
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)c2)=N1
| 0 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCCC1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
| 0 |
CS(=O)(=O)Nc1ccc2ccccc2c1-c1c(NS(C)(=O)=O)ccc2ccccc12
| 0 |
N=CN=CC(=S)OC1C(=O)N2CCCC23CCCCC13
| 0 |
O=C1C(O)C2CCCCC23CCCN13
| 0 |
O=C1C(O)C2CCCC23CCCN13
| 0 |
CC(C)C1CC=NN1C(=O)OC(C)(C)C
| 0 |
CC(C)(C)OC(=O)N1N=CCC1c1ccccc1
| 0 |
CC(C)(C)OC(=O)N1NC(c2ccccc2)CC1c1ccccc1
| 0 |
CC(C)N1C2CCCCC2N(C(C)C)[PH]1=O
| 0 |
CCP1(=O)N(CC(C)(C)C)C(c2ccccc2)CC(c2ccccc2)N1CC(C)(C)C
| 0 |
CCP1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CC(C(=O)COCc1ccccc1)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CC(C)=CCCC(C)=CCCC(C(=O)COCc1ccccc1)P1(=O)OC(C)(C)CN1C(C)(C)C
| 0 |
CCCCCCCCCN1CCC(=O)C(C(=O)OC)C1
| 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)CO
| 1 |
C=C1CC2CC(=O)C(O)C(C1)C2
| 0 |
O=C1CC2CC(CC3(CO3)C2)C1F
| 0 |
COC1CC(COCc2ccccc2)CC(OC)O1
| 0 |
O=C1C2CCCC2N1Cc1ccccc1
| 0 |
CC(C)(C)OC(=O)NC1CCCC1C(=O)C1=CCCC1
| 0 |
CC(C)(C)OC(=O)N1C(=O)C2CCCC21
| 0 |
CC(C)(C)OC(=O)NC1CCCC1C(O)(C1=CCCC1)C1=CCCC1
| 0 |
CCCCCCCCCCCCN1C2CCCC2C(O)C2CCCC21
| 0 |
CCOC(=O)N1C2CCCC2C(=O)C2CCCC21
| 0 |
COC(=O)C12CCC(C(F)(F)C1=O)C2(C)C
| 0 |
COc1c(C)cc(Cc2cc(C)c(OC)c(Br)c2)cc1Br
| 0 |
COC(=O)c1cc(C(=O)Nc2cc(Cc3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC
| 0 |
COC(=O)c1cc(C(=O)Nc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC
| 0 |
COc1ccc(C(=O)Nc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[NaH]
| 1 |
COC(=O)c1cc(Cc2cc(Br)cc(C(=O)OC)c2O)cc(Cl)c1O
| 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH]
| 1 |
COc1c(C)cc(C(=O)c2cc(C)c(OC)c(Br)c2)cc1Br
| 0 |
CCSc1c2cc(OC)ccc2nc2ccc(OC)cc12
| 0 |
CCS(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12
| 0 |
CCS(=O)(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12
| 0 |
ClCCSc1c2ccccc2nc2ccccc12
| 0 |
O=S(CCCl)c1c2ccccc2nc2ccccc12
| 0 |
COc1ccc2nc3ccc(OC)cc3c(SCCCl)c2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)CCCl)c2c1
| 0 |
CCN(CC)CCSc1c2cc(OC)ccc2nc2ccc(OC)cc12
| 0 |
CCN(CC)CCS(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12
| 0 |
COc1ccc2nc3ccc(OC)cc3c(SCCO)c2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(SCC3CO3)c2c1
| 0 |
Clc1ccc2c(SCC3CO3)c3ccccc3nc2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(SCc3ccccc3)c2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)Cc3ccccc3)c2c1
| 0 |
O=[N+]([O-])c1ccc(CSc2c3ccccc3nc3ccccc23)cc1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(SCc3ccc([N+](=O)[O-])cc3)c2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1
| 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1
| 0 |
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