smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12 | 0 |
CCC1([N+](=O)[O-])COP(N)(=O)OC1 | 0 |
Nc1ncnc2c1nc1n2C2OC(CO)C(O)C2O1 | 0 |
CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O | 0 |
CN(C(=S)Nc1ccccc1)c1cc(N2CCCC2)ccn1 | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)N(c1ccccc1)c1cc(N2CCOCC2)ccn1 | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)N(c1cc(Cl)ccn1)C1CCCCC1 | 0 |
CC(=O)Nc1ccc(SS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
CS(=O)(=O)NC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(O)c1ccccc1C(=O)c1ccc(F)cc1 | 0 |
O=C(N=NC(=O)Oc1ccccc1)Oc1ccccc1 | 0 |
CC(=O)NC(CS)C(=O)O | 0 |
OCC(CO)c1cnnc2ccccc12 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 | 0 |
CCCCCCCCCCCCCCNC1=C(OC)C(=O)C(NCCCCCCCCCCCCCC)=C(OC)C1=O | 0 |
CN1C(=O)C(=NNC(=O)Cc2c[nH]c3ccccc23)c2ccccc21 | 0 |
Cc1cccnc1NC(=O)NCCCl | 0 |
Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
O=C(O)CCCC(=O)CCCC(=O)O | 0 |
Cn1c2ccccc2c2nc3ccccc3nc21 | 0 |
CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO | 0 |
CC(=O)N1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21 | 0 |
CN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21 | 0 |
COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
S=c1ssc2ccccc12 | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O.N=C(N)N.NC(=O)O.O=S(=O)(O)O | 0 |
CCOC(=O)NP(=O)(NC(=O)NOC)NC(=O)OC(CCl)CCl | 0 |
CONC(=O)NP(=O)(NC(=O)NOC)NC(=O)NOC | 0 |
CCOC(=O)NP(=O)(NC(=O)NOC)NC(=O)OCC | 0 |
CCOC(=O)NNC(=O)NP(=O)(NC(=O)NOC)NC(=O)OCC | 0 |
CCOC(=O)NP(=O)(NC(=O)NOC)NC(=O)NOC | 0 |
O=C1CC(Cc2n[nH]c3c2CCCC3)CC(=O)N1 | 0 |
O=C1CC(Cc2nn(-c3ccccc3)c3c2CCCC3)CC(=O)N1 | 0 |
CC1(C)C(=O)C(O)=CC2C1=CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CC(O)C(C)(C)O)C(O)CC12C | 0 |
CC(=O)O | 0 |
CCOC(=O)C(Cc1ccccc1)P(=O)(OCC)OCC | 0 |
O=P1(O)Cc2ccccc2-c2ccccc21 | 0 |
CC1(C)c2ccccc2C(C)(C)[N+]1(C)C | 0 |
CCC1(CC)c2ccccc2C(CC)(CC)[N+]1(C)C | 0 |
Oc1ccccc1C=Nc1ccccc1S | 0 |
CCn1c2ccccc2c2cc(N=C3C(=O)N(C)c4ccccc43)ccc21 | 0 |
Cc1nc(C)c2c(n1)Oc1ccc3ccccc3c1C2 | 0 |
CC(=O)OC12CC[N+]3(C)CCCCC3C1=Nc1ccccc12 | 0 |
C#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)SC(=Nc2ccccn2)Nc2ccccn2)cc1 | 0 |
C=Cc1cc[n+](CCCCC[n+]2ccc(C=C)cc2)cc1 | 0 |
C=Cc1cc[n+](Cc2ccc(C[n+]3ccc(C=C)cc3)cc2)cc1 | 1 |
S=C(Nc1ccccn1)Nc1ccccn1 | 0 |
C=Cc1cc[n+](CCCCCC[n+]2ccc(C=C)cc2)cc1 | 0 |
CCOC(=O)NNC(=O)NP(=O)(NC(=O)NNC(=O)OCC)NC(=O)NNC(=O)OCC | 0 |
O=C(O)C=CC(=O)NCCCNC(=O)C=CC(=O)O | 0 |
O=C(O)CCC(=O)NCCNC(=O)CC(=O)O | 0 |
O=S(=O)(SC1=NCCN1)c1ccccc1 | 1 |
O=C(Nc1ccc([N+](=O)[O-])cc1)N(c1ccccn1)c1ccccn1 | 0 |
N=C(N)Nc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CN(C)c1cc2c3ccccc3ccc2c2ccccc12 | 0 |
O=C1NC(O)CCN1C1OC(CO)C(O)C1O | 0 |
O=C1C(O)=C(O)C(=O)C(O)=C1O | 0 |
CN(C)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1O | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc(O)c2N(C)C)cc1 | 0 |
CN(C)c1c(-c2ccccc2)cc(-c2ccccc2)nc1O | 0 |
NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | 0 |
NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | 0 |
COc1ccc(Cc2c[n+](C)cc3cc(N=O)c(OC)cc23)cc1O | 0 |
c1ccc2c(c1)OCOc1ccccc1OCO2 | 0 |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | 0 |
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 | 0 |
Cc1coc2c1CC1(C)C(CCC(O)C1C)C2 | 0 |
Cc1coc2c1C(O)C1(C)C(C)CCC(O)C1(O)C2 | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)C(N)Cc1ccccc1.[O-][Cl+3]([O-])([O-])O | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)CNC(=O)OC(C)(C)C | 0 |
O=C(O)CCC(NC(=O)c1ccccc1C(=O)O)C(=O)O | 0 |
Cc1nn2c(C(=O)O)nnc2s1 | 0 |
Cc1nnc2sc(C(=O)O)nn12 | 0 |
CCOC(=O)c1nn2c(C)nnc2s1 | 0 |
Nn1c(=S)[nH]n2cnnc12 | 0 |
Nc1ccc2oc3cccc(N)c3c(=O)c2c1 | 0 |
CCOP(=O)(OCC)C(N)c1ccc(OC)cc1 | 0 |
CC1(C)Oc2ncnc(N)c2C1c1ccccc1 | 0 |
CN1CCC2(CC1)C(C#N)C(=O)NC(=O)C2C#N | 0 |
OCC1OC(n2cnc3c(SSc4ncnc5c4ncn5C4OC(CO)C(O)C4O)ncnc32)C(O)C1O | 0 |
CCCCNC(=N)NC(=N)N | 0 |
CNCCOC(c1ccccc1)c1ccccc1C | 0 |
O=S(=O)(O)CCS | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 0 |
C1CCC(N2OC23CCCCC3)CC1 | 0 |
CCSc1cccc(C(=O)O)c1 | 0 |
O=C(O)c1cccc(Sc2ccccc2)c1 | 0 |
O=C(O)c1cccc(Nc2ccccc2C(=O)O)c1 | 0 |
C=CN1CCCC1=O | 0 |
Oc1cnnc2c(Cl)cccc12 | 0 |
Oc1cnnc2c(F)cccc12 | 0 |
Oc1cnnc2ccc(Br)cc12 | 0 |
Sc1cnnc2ccc(Br)cc12 | 0 |
COc1cc2nncc(Sc3cnnc4ccccc34)c2cc1OC | 0 |
Oc1cnnc2c(Br)cccc12 | 0 |
Sc1cc(S)c(S)nn1 | 1 |
Oc1cnnc2cccc(Cl)c12 | 0 |
COc1cc2nncc(Sc3cnc4ccccc4n3)c2cc1OC | 0 |
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