smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
ON=C1COC(C(F)(F)F)(C(F)(F)F)C1 | 0 |
FC1C2=C(SC1(F)F)C1CCC2C1 | 0 |
C[N+](C)(C)C=NCCCCCCN=C[N+](C)(C)C.[I-] | 0 |
Fc1sc2c(c1F)C1CCC2C1 | 0 |
FC1(F)[Se]C2C3CCC(C3)C2C1(F)F | 0 |
COC(=O)C1CC2CC1C1C2SC(F)(F)C1(F)F | 0 |
O=C(NCC(Cl)=CCl)Nc1cccc2c1CCCC2 | 0 |
O=C(NCC(Cl)=CCl)Nc1c2ccccc2nc2ccccc12 | 0 |
O=C(NCC=CBr)NC1CCNc2ccccc21 | 0 |
FC1=C2C3CCC(C3)C2C1(F)F | 0 |
S=C=NCC(Cl)=CCl | 0 |
C1CCC2C(C1)CCCC2NC1=NCCO1 | 0 |
NC(=S)NCC=CCl | 0 |
CN1CCN(C2=NCCO2)CC1 | 0 |
COc1ccc(N(C(=O)NCCO)c2ccccc2)cc1 | 0 |
CC(NC1=NCCO1)c1cccc([N+](=O)[O-])c1 | 0 |
Cc1ccc([N+](=O)[O-])cc1NC1=NCCO1 | 0 |
CC(NC1=NCCO1)c1ccccc1Cl | 0 |
FC1(F)SC2C(C1(F)F)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | 0 |
C=C1CN(C2=NCCO2)C1 | 0 |
C=CCC(C)C12CCNC(Cc3ccc(O)cc31)C2C | 0 |
CC(C)=CCC12Cc3ccc(O)cc3C(C(C)CN1)C2C | 0 |
C#CCN(CC#C)C(=O)C(=O)c1c[nH]c2ccc(OC)cc12 | 0 |
OCC12COC(c3ccccc3)N1C(c1ccccc1)OC2 | 0 |
O=C(CCCCCCCCC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1 | 0 |
O=C(CCCCCCCCC(=O)NCC1(c2ccccc2)CCNCC1)NCC1(c2ccccc2)CCNCC1 | 0 |
COc1cc(C(=O)OC2CCC3CCC2N3C)cc(OC)c1OC | 0 |
CCCOC(C(=O)OC1CCC2CCC1N2C)(c1ccccc1)c1ccccc1 | 0 |
O=C1CCCN1CC#CCN1CC2C3CCC(C3)C2C1 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1C(NC(C)=O)CC2 | 0 |
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O | 0 |
CC(=O)NC(NCCN)(c1ccccc1)c1ccccc1 | 0 |
CCN(CC)CCOC(NC(C)=O)(c1ccccc1)c1ccccc1 | 0 |
COc1ccccc1N1CCN(CCCNC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 | 0 |
N=C(N)N1CCC(N2CCOCC2)CC1.O=S(=O)(O)O | 0 |
CCCNC1(C(N)=O)CCN(Cc2ccccc2)CC1 | 0 |
O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 | 0 |
CNC1(C#N)CCN(Cc2ccccc2)CC1 | 0 |
CN(C)c1ccc(-c2nc(O)c3ccccc3[n+]2C)cc1 | 0 |
Cl.O=C(CCCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1 | 0 |
c1ccc(NC2(c3nnnn3C3CCCCC3)CCNCC2)cc1 | 0 |
COc1cc(C2NCCC(c3ccccc3)(c3ccccc3)N2)cc(OC)c1OC.Cl | 0 |
COc1cc(C(=O)NC(CCN)(c2ccccc2)c2ccccc2)cc(OC)c1OC | 0 |
COc1ccc(-n2nnnc2C2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | 0 |
c1ccc(CN2CCC(Nc3ccccc3)(c3nnnn3Cc3ccccc3)CC2)cc1 | 0 |
CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CCN(Cc2ccccc2)CC1 | 0 |
O=C(CCCN1CCC(Nc2ccc(F)cc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1 | 0 |
N#CC(CCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)(c1ccccc1)c1ccccc1 | 0 |
O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21 | 0 |
O=C(NN=C1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1 | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2cccnc2c1O.[NaH] | 0 |
CC1(C)CNCC(C)(O)C(=O)NC(C)(C)CNCC(C)(O)C(=O)N1 | 0 |
COc1ccccc1N1C(=O)C2C3c4ccccc4C(OC(C)=O)(c4ccccc43)C2C1=O | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3O)C(=O)C12 | 1 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccn3)C(=O)C12 | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(N=C(C)C)C(=O)C12 | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(Nc3ccccc3)C(=O)C12 | 0 |
O=C1NNC(=O)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
O=[N+]([O-])C(=C(Cl)Cl)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)C(Cl)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=CC(=C(Cl)Cl)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(Cl)(Cl)C=C(Cl)C(Cl)(Cl)[N+](=O)[O-] | 0 |
N#CSC(Cl)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
CC(C)(C)NC(NC(C)(C)C)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | 0 |
CCN(CC)C(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])N(CC)CC | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N1CCCCC1)N1CCCCC1 | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N1CCOCC1)N1CCOCC1 | 0 |
O=[N+]([O-])C(Cl)=C(Nc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=C(C(Cl)=C(Cl)Cl)N1CCCCC1 | 0 |
O=[N+]([O-])C(Cl)=C(C(Cl)=C(Cl)Cl)N1CCOCC1 | 0 |
O=[N+]([O-])C(Cl)=C(NCCO)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=C(NCCNC(C(Cl)=C(Cl)Cl)=C(Cl)[N+](=O)[O-])C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=CC(=C(Nc1ccccc1)Nc1ccccc1)[N+](=O)[O-] | 0 |
CC(C)(C)NC(NC(C)(C)C)=C(C=C(Cl)[N+](=O)[O-])[N+](=O)[O-] | 0 |
O=[N+]([O-])C(Cl)=CC(=C(N1CCCCC1)N1CCCCC1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(Cl)=CC(=C(N1CCOCC1)N1CCOCC1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(n1nnc2ccccc21)n1nnc2ccccc21 | 0 |
O=[N+]([O-])C(C=C(Cl)n1nnc2ccccc21)=C(Cl)n1nnc2ccccc21 | 0 |
O=[N+]([O-])C(C=C(n1nnc2ccccc21)n1nnc2ccccc21)=C(n1nnc2ccccc21)n1nnc2ccccc21 | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(SCc1ccccc1)N1CCCCC1 | 0 |
O=[N+]([O-])C(=C(Nc1ccccc1)SCc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
CCN(CC)C(SCc1ccccc1)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=C(Cl)SCc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C(Cl)Sc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C(Sc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=C(Sc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1Nc2ccccc2O1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1NCCO1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1OCCS1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(=C1NCCS1)C(Cl)=C(Cl)Cl | 0 |
CCOc1snc(C(Cl)(Cl)Cl)c1Cl | 0 |
Clc1c(C(Cl)(Cl)Cl)nsc1N1CCCCC1 | 0 |
COC(=O)c1nsc(OC)c1Cl | 0 |
O=C(c1nsc(Cl)c1Cl)N1CCCCC1 | 0 |
ON=C(C(Cl)=C(Cl)Cl)C(Cl)Cl | 0 |
CC(=O)NC(C)(C)C1CCC(C)CC1 | 0 |
CC(=O)NC1(C)CCC(C(C)(C)NC(C)=O)CC1 | 0 |
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