smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 | CI | 0 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1 | CI | 0 |
Clc1nc2cc3nc(Cl)c(Cl)nc3cc2nc1Cl | CI | 0 |
Oc1nc2cc3nc(O)c(O)nc3cc2nc1O | CI | 0 |
Nc1nc2cc3nc(N)c(N)nc3cc2nc1N | CI | 0 |
Cl.O=C(C=Cc1ccccc1)CCN1CCN(CCC(=O)C=Cc2ccccc2)CC1 | CI | 0 |
COc1ccc(C=CC(=O)CCN2CCN(CCC(=O)C=Cc3ccc(OC)cc3)CC2)cc1.Cl | CI | 0 |
Cl.O=C(C=Cc1ccc(Cl)c(Cl)c1)CCN1CCN(CCC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1 | CI | 0 |
Cc1ccnn1CCc1ccc(Cl)cc1Cl.Cl | CI | 0 |
COc1ccc(CCn2nccc2C)cc1.Cl | CI | 0 |
COc1ccc(CCn2ccc(C)n2)c(OC)c1.Cl | CI | 0 |
CO.COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1 | CI | 0 |
CC(=O)O.Cc1c(CNc2ccc(Cl)c(Cl)c2Cl)cnc2nc(N)nc(N)c12 | CI | 0 |
COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1.Cl | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN)ncnc32)cc1 | CI | 0 |
CCNC(=O)NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(C)cc1 | CI | 0 |
CNC(=S)NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(C)cc1 | CI | 0 |
CC1(C)OC(=O)C(C)(C)C(=O)O1 | CI | 0 |
CC(C)CC1C(=O)OC(C)(C)OC1=O | CI | 0 |
CC1(C)OC(=O)CC(=O)O1 | CI | 0 |
CC=CC1(OC(=O)c2ccccc2)CC2CCCCC21 | CI | 0 |
C=C(C)C1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC2CCCCC21 | CI | 0 |
CC1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC2CCCCC21 | CI | 0 |
Cc1ccc2c(c1)Nc1ccccc1P2(=O)O | CI | 0 |
Cc1ccc2c(c1)Nc1cc(C(F)(F)F)ccc1[PH]2=O | CI | 0 |
O=[PH]1c2ccccc2Nc2ccccc21 | CI | 0 |
O=C1CCc2cc3c(cc21)C(C(=O)O)CC3 | CI | 0 |
O=C1c2cc3c(cc2CC1Br)CCC3 | CI | 0 |
COC(=O)C1Cc2cc3c(cc2C1=O)CCC3 | CI | 0 |
COP(=O)(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
NC(C(F)(F)F)(C(F)(F)F)P(=O)(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
O=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(Cc1ccccc1)Cc1ccccc1)C(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(O)C1CC2C3CCC2C1C3=O | CI | 0 |
Cl.NC1CC2C3CCC2C1C3=O | CI | 0 |
O=C1C2CCC3C1C(C(=O)O)C(C(=O)O)C23 | CI | 0 |
COC(=O)C1CCCCCCCCCCC12SCCCS2 | CI | 0 |
CS(=O)(=O)OCC1CCCCCCCCCCC12SCCCS2 | CI | 0 |
OCC1CCCCCCCCCCC12SCCCS2 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3CCC2C3)cc1 | CI | 0 |
O=S(=O)(NN=C1CC2CCC1C2)c1ccccc1 | CI | 0 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)NN=C2CC3CCC2(C)C3(C)C)c(C(C)C)c1 | CI | 0 |
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(Cl)cc1 | CI | 0 |
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(O)cc1 | CI | 0 |
COc1cc(C=C2N=C(c3ccccc3)N(C3=NNC4(C(=O)N3)c3ccccc3-c3ccccc34)NC2=O)ccc1O | CI | 0 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccccc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccc(F)cc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccc(F)cc1 | CM | 1 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccc(Br)cc1 | CM | 1 |
Clc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 | CI | 0 |
O=[N+]([O-])c1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc([N+](=O)[O-])c1 | CI | 0 |
Clc1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 | CI | 0 |
Fc1ccccc1-c1nn2c(C34CC5CC(CC(C5)C3)C4)nnc2s1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c(Cl)c1 | CI | 0 |
CN(C)C=Nc1ccc2c3c(cccc13)-c1ccccc1-2 | CI | 0 |
COC(=O)c1c(C)c2c(c(C)c1C(=O)OC)-c1c(C)ccc3ccc(C)c-2c13 | CI | 0 |
BrCc1ccc(CBr)c2c1-c1c(CBr)ccc3ccc(CBr)c-2c13 | CI | 0 |
CC[N+]1(C)CCC(O)(C=Cc2ccc(Cl)c(Cl)c2)C(C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1.[Br-] | CI | 0 |
CC[N+]1(C)CCC(O)(C=Cc2ccc(Cl)cc2)C(C(=O)C=Cc2ccc(Cl)cc2)C1.[I-] | CI | 0 |
CC[N+]1(C)CCC(O)(C=Cc2ccc(OC)cc2)C(C(=O)C=Cc2ccc(OC)cc2)C1.[I-] | CI | 0 |
O=C(NCCN1CCCCC1)c1ccc(I)cc1 | CI | 0 |
O=C(NCCN1CCCCC1)c1ccc(Br)cc1 | CI | 0 |
Cl.O=C(NCCN1CCCCC1)c1cccc(I)c1 | CI | 0 |
CC#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 | CI | 0 |
CC=CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 | CI | 0 |
CCCC#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 | CI | 0 |
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2 | CI | 0 |
CCN1CN(c2ccccc2)C2(CCN(CC3COc4ccccc4O3)CC2)C1=O | CI | 0 |
CCC(C)N1CN(c2ccccc2)C2(CCN(CC3COc4ccccc4O3)CC2)C1=O.Cl | CI | 0 |
Cl.O=C(CCCN1CCc2[nH]c3ccccc3c2C1)c1ccc(F)cc1 | CI | 0 |
Cl.O=C(CCCN1CCc2[nH]c3cc(F)ccc3c2C1)c1ccc(F)cc1 | CI | 0 |
COc1ccc2c3c([nH]c2c1)CCN(CCCC(=O)c1ccc(F)cc1)C3 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)NC1=C(C2)C(=O)CC(C)(C)C1 | CI | 0 |
CN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2 | CI | 0 |
CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 | CI | 0 |
[O-][Cl+3]([O-])([O-])[O-].c1cc[n+]2c(c1)-c1cccc[n+]1[Pd-2]21NCCN1 | CI | 0 |
CCN1CCN(CC)[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CCN1CCN[Pd-2]12[n+]1ccccc1-c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CC(C)(NC1=NCCO1)c1ccccc1 | CI | 0 |
CC(NC1=NCCO1)c1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(NC1=NCCO1)c1ccccc1Cl | CI | 0 |
O=C1c2ccc3cc(CCl)cc(O)c3c2C(=O)c2cccc(O)c21 | CI | 0 |
COc1cccc2c1C(=O)c1ccc3cc(CO)cc(O)c3c1C2=O | CI | 0 |
COc1cccc2c1C(=O)c1ccc3cc(CCl)cc(O)c3c1C2=O | CI | 0 |
COc1ccc(NC2=NCCO2)c2c1CCCC2 | CI | 0 |
Cc1cc(NC2=NCCO2)c2c(c1C)CCCC2 | CI | 0 |
CN(C1=NCCO1)c1cccc2c1CCCC2 | CI | 0 |
CC1=NC(C)(C)N(O)C1(C)C | CI | 0 |
CC1(C)N=C(C=NO)C(C)(C)N1O | CI | 0 |
COC1(OC)C(C(N)=CO)=NC(C)(C)N1O | CI | 0 |
COc1nc2c(c(=O)n1C)N(C(C)=O)C1C(N2)OCC(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1nc2c(c(=O)n1C)NC1C(N2)OCC(O)C1O | CI | 0 |
COc1nc2c(c(=O)n1C)NC1C(N2)OCC(OC(C)=O)C1OC(C)=O | CI | 0 |
CCc1cc2c(oc3cc4ccccc4cc32)c(O)n1 | CI | 0 |
CCc1nc(O)c2oc3cc4ccccc4cc3c2c1C(=O)O | CI | 0 |
Cc1nc(O)c2oc3cc4ccccc4cc3c2c1C(=O)O | CI | 0 |
Nc1ccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
O=C(O)c1ccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C(=O)O)cc1.[NaH] | CM | 1 |
O=C(O)c1cccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C(=O)O)c1.[NaH] | CI | 0 |
O=C(C=C1Nc2ccccc2N=C1NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 | CI | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3N=C2NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
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