smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CSc1nc(SC)c(Nc2cccc(C)c2)c(SC)n1 | 0 |
CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=O | 0 |
O=C1C=CC(=Nc2ccc3c(c2)Cc2ccccc2-3)O1 | 0 |
CC(SC(C)C(=O)NN=Cc1c[nH]c2ccccc12)C(=O)NN=Cc1c[nH]c2ccccc12 | 0 |
O=CC1(c2ccccc2)NC(=O)NC1=O | 0 |
CN1C(=O)NC(C=O)(CCc2ccccc2)C1=O | 0 |
COc1ccc(C2(C(OC)OC)NC(=O)N(C)C2=O)cc1 | 0 |
COc1ccc(CCC2(C(OC)OC)NC(=O)NC2=O)cc1 | 0 |
CN1C(=O)C(Br)SC1=S | 0 |
N=C1NC(=O)C(CC(=O)c2ccc(Cl)cc2)S1 | 0 |
CN1C(=O)C(C(C)(C)C2SC(=S)N(C)C2=O)SC1=S | 0 |
CC1CN(C(=O)CCOS(C)(=O)=O)C(C)CN1C(=O)CCOS(C)(=O)=O | 0 |
CCOP(=O)(CC(=O)NC(C(N)=O)C(C)C)OCC | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1 | 0 |
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | 0 |
NNc1ncnc(NN)c1Br | 0 |
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | 0 |
O=C(Nc1nccs1)c1ccc(C(=O)Nc2nccs2)cc1 | 0 |
CN=C(NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)NC)c(C)c3)cc2)cc1C | 0 |
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1Br | 0 |
Nc1ccc(S(=O)(=O)NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 | 0 |
O=C(O)c1ccc[n+](CC(=O)c2ccc(O)c(O)c2)c1 | 0 |
COc1ccc(C(C(N)=O)N(C)C)cc1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC(=O)C(C)(CCCNCCO)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC5(CC4(C)C3CCC12C)Nc1ccccc1S5 | 0 |
CC1(C)OCC2OC3OC(C)(C)OC3C(OS(C)(=O)=O)C2O1 | 0 |
COc1cc(C2c3cc4c(cc3CCN2C(=O)c2ccccc2)OCO4)cc(OC)c1OC | 0 |
CC12C(=O)OC(=O)C1(C)C1CCC2O1 | 0 |
C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | 0 |
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 0 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 |
CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 0 |
CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 | 0 |
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 | 0 |
CC1(C)COC(c2ccccc2Cl)N1 | 0 |
O=C1OC(=O)C2=C1CCc1ccccc12 | 0 |
O=C1OC(c2ccccc2)(c2ccccc2)c2ccc3ccc(F)cc3c21 | 0 |
Cc1ccc2c(c1)C1(c3ccc(Cl)cc3)Oc3ccc(C)cc3C(c3ccc(Cl)cc3)(O2)O1 | 0 |
O=C1C(Cl)=C(O)C2(Cl)C(Cl)=C(Cl)C12Cl | 0 |
CN(C)c1ccc(N=O)c(O)c1 | 0 |
C=CCNC(=S)NNC(=S)NCC=C | 0 |
COc1ccccc1OCC(O)CO | 0 |
Cc1cc(=O)oc2c(C)c(O)ccc12 | 0 |
Cc1cc2c(cc1C)NC(=O)CC(=O)N2 | 0 |
CCC1C(=O)N(C)c2ccccc21 | 0 |
CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
C=C(C)P(=O)(OC(C)CCl)OC(C)CCl | 0 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 |
Cn1c(=O)c2nc(NN)[nH]c2n(C)c1=O | 0 |
Cn1c(N)c(N)c(=O)[nH]c1=O | 0 |
Cc1ccc(C)n1CCN1CCNCC1 | 0 |
O=S1(=O)OC2CCCCC2O1 | 0 |
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)cc2cc1O | 0 |
COc1ccc(-c2c(C)c(C(=O)O)nc(-c3ccc4c(O)c(OC)c5c(c4n3)=NC(C)(C)N=5)c2N)c(O)c1OC | 0 |
CCSC(=O)NNc1nc2ccccc2s1 | 0 |
CN(C)Cc1c[nH]c2ncnc(O)c12 | 0 |
Nc1nc(O)nc(Nc2ccc(Cl)c(Cl)c2)c1N=O | 0 |
C(=Nc1ccc(C2=NCCN2)cc1)c1ccc(C=Nc2ccc(C3=NCCN3)cc2)cc1 | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(NC(=S)Nc2ccc(C3=NCCN3)cc2)c1 | 1 |
O=C(O)C(O)C(O)C(=O)O | 0 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | 0 |
Cc1cccc2c3c(ccc12)C(=O)OC3=O | 0 |
N=C(N)SCCCN | 0 |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | 0 |
Nc1ccc(SSc2ccc(N)cc2)cc1 | 0 |
C#CC1(O)CCC2C3CC(O)C45CC4CCC5(C)C3CCC21C | 0 |
CC1(O)CC23CCC4C(CC=C5CC(O)CCC54C)C2CCC13 | 0 |
CCOC(=O)C(Cc1c[nH]c2ccc(N)cc12)(NC(C)=O)C(=O)OCC | 0 |
Cc1cc(N)cc(C)[n+]1[O-] | 0 |
CS(=O)(=O)OCC1OCOC1COS(C)(=O)=O | 0 |
Nn1c(Cc2ccccc2)nnc1Cc1ccccc1 | 0 |
CN(C)C(=S)Nc1ccc(Cl)cc1 | 0 |
O=[N+]([O-])C(Cl)C(Cl)c1ccc(Cl)cc1 | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(O)c1 | 0 |
NC(=O)c1cc(C=Cc2ccccc2)on1 | 0 |
CCCCC(O)(Cc1ccccc1)c1ccc(OCCN(CC)CC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CCN(CC)CCOc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1 | 0 |
CC12CCC3C(CC(O)C45CC4CCC35C)C1CCC21C=CC(=O)O1 | 0 |
COc1ccc(C=CC(=O)OCC=Cc2ccc3c(c2)OCO3)cc1OC | 0 |
CCOP(=O)(OCC)c1ccc[nH]1 | 0 |
ON(CCc1ccccn1)CCc1ccccn1 | 0 |
CS(=O)(=O)c1nc(N)nc2[nH]cnc12 | 0 |
CCN(CC)CCn1c(C)nc2c1C(=O)c1nc(C)n(CCN(CC)CC)c1C2=O | 0 |
CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(Br)C(O)CC21C | 0 |
CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | 0 |
O=c1c(Cl)c(Cl)cnn1CCCl | 0 |
CCOc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1C(=O)Nc1ccc(C2=NCCN2)cc1 | 1 |
O=C(Nc1ccc(NC(=O)Nc2cc(C(=O)Nc3ccc(C4=NCCN4)cc3)ccc2C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1 | 1 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Br)c1 | 1 |
O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cc(NC(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)O)c1 | 0 |
O=C(Nc1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1)c1ccc(C2=NCCN2)cc1 | 1 |
O=C(Nc1ccc(C2=NCCN2)cc1)Nc1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 | 1 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1cncc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 | 1 |
N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | 0 |
Cc1c(O)c2ccccc2oc1=O | 0 |
C=C(C)Cn1c(=O)n(CC(=C)C)c(=O)n(CC(=C)C)c1=O | 0 |
C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1 | 0 |
CC(CCC(=O)O)CCC(=O)O | 0 |
Cc1nc2ccccc2nc1-c1ccc(N=[N+]([O-])c2ccc(-c3nc4ccccc4nc3C)cc2)cc1 | 0 |
CC(=NO)C1CCC2C3CCC4=CC(=NO)CCC4(C)C3C(=O)CC12C | 0 |
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