smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Nc1cc(N)nc(S)n1 | 0 |
CC(=O)OCC1OC(n2c(C#N)cc(=O)[nH]c2=O)CC1OC(C)=O | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(n3c(C(=O)c4ccccc4)cc(=O)[nH]c3=O)CC2O[Si](C(C)C)(C(C)C)O1 | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(N3C(=O)NC(=O)CC3C(O)c3ccccc3)CC2O[Si](C(C)C)(C(C)C)O1 | 0 |
COc1ccc(C(OCC2OC3(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(Oc4nc(=O)ccn43)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
N=C1NC2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C2O1 | 0 |
COC(O)C12OC3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3C1Oc1nc(=O)ccn12 | 0 |
COC(=O)C12OC3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3C1Oc1nc(=O)ccn12 | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)(CO)C2O[Si](C(C)C)(C(C)C)O1 | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(n3ccc(=O)[nH]c3=O)C([Se]c3ccccc3)C2O[Si](C(C)C)(C(C)C)O1 | 0 |
O=c1ccn(C2OC(CO)C(O)C2[Se]c2ccccc2)c(=O)[nH]1 | 0 |
CCc1n[nH]c(=O)n1O | 0 |
O=c1[nH]nc(Cc2ccccc2)n1O | 0 |
CCc1n[nH]c(=O)n1CC | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2Nc2ccccc2)cc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1O | 0 |
CCc1n[nH]c(=O)n1N=Cc1ccccc1Cl | 0 |
CCc1n[nH]c(=O)n1N=Cc1ccc(C)cc1 | 0 |
CCOC(=O)NN=C(OCC)c1ccccc1 | 0 |
CCOC(=O)NN=C(CC)NO | 0 |
O=C1C=CC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | 0 |
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O | 0 |
CCC1Sc2cc(OC)cc([N+](=O)[O-])c2NC1=O | 0 |
CCC1Sc2cc(OC)cc(N)c2NC1=O | 0 |
CCC1Sc2cc(OC)cc(NC=O)c2NC1=O | 0 |
CCC1Sc2cc(OC)cc3c2N(CCN3)C1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 | 0 |
N=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 | 0 |
N=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3cc4ccccc4cc3nc12 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3ccc4ccccc4c3nc12 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12 | 0 |
Nc1ncnc2c1ncc(=O)n2C1CC(O)C(CO)O1 | 0 |
Cc1nc2c(=O)[nH]c(=O)nc-2n(CCO)c1C | 0 |
O=c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)[nH]1 | 0 |
Cn1c(=O)nc2n(CCO)ccnc-2c1=O | 0 |
Cc1nc2c(=O)n(C)c(=O)nc-2n(CCO)c1C | 0 |
Cn1c(=O)nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O | 0 |
CNc1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1.Cl | 0 |
CN(C)c1nc2n(CCO)ccnc-2c(=O)n1 | 0 |
CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1 | 0 |
COc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | 0 |
COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C | 0 |
N#Cc1ccccc1NC(=O)C(O)C(O)C(O)C(O)C=O | 0 |
Cc1c(OCc2cccc3ccccc23)ccc2c(O)cc(=S)oc12 | 0 |
Cc1c(OCc2cccc3ccccc23)ccc2c(=O)cc(SCCN3CCOCC3)oc12 | 0 |
CCN(CC)C1=Nc2ccccc2-n2ccnc2C1 | 0 |
CCN(CC)C1=Nc2ccccc2-n2c(C)cnc2C1 | 0 |
O=c1cc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)oc2ccccc12 | 0 |
CCS(=O)(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C | 0 |
CC1=NN(C(=O)c2ccncc2)C(=O)C1 | 0 |
CC1=CC(C)=Nc2ccc(C)cc2N1.[O-][Cl+3]([O-])([O-])O | 0 |
CC(=O)N1NC(=N)CC1=O | 0 |
COC(=O)C1COC(C(C)(C)C)N1C(=O)C(c1ccccc1)c1ccccc1 | 0 |
CC1(C)C(C(=O)O)N2C(=O)C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2S1(=O)=O.[NaH] | 0 |
O=c1ccn(CC=Cc2ccccc2)c(=S)n1CC=Cc1ccccc1 | 0 |
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=N | 0 |
C=CCn1c(-c2ccc(-c3csc(=NN=O)n3CC=C)cc2)csc1=NN=O | 0 |
Cn1c(=NN=C2C=C3CCCCC3(C)CC2)sc2ccccc21 | 0 |
COC(=O)C(NS(=O)(=O)CC12CCC(CC1)C2(C)C)C(C)(C)C | 0 |
Fc1ccc(-c2sc(-c3cccs3)cc2Cc2cccs2)cc1 | 0 |
Brc1c2c(c(Br)c3nsnc13)N=S=N2 | 0 |
CC(C(=O)OCc1ccccc1)(c1ccco1)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCNCC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCN(CCO)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(CCO)CC2)cc1 | 0 |
CC(=NNC(=N)OB(F)F)c1ccccn1 | 0 |
CC(=NNC(=N)SB(F)F)c1ccc2ccccc2c1 | 0 |
CC(C)(C)c1ccc(-n2c3nc(=O)n(-c4ccccc4CO)c(=O)c-3cc3ccccc32)cc1 | 0 |
CC(C)(C)c1ccc(-n2c3nc(=O)n(-c4ccccc4C(F)(F)F)c(=O)c-3cc3ccccc32)cc1 | 0 |
Cc1ccccc1-n1c(=O)nc2n(-c3ccc(C(C)(C)C)cc3)c3ccccc3cc-2c1=O | 0 |
Cn1c(=O)c2c(nc(Nc3ccc(Cl)cc3)n3c(=O)n(-c4ccccc4)c(=O)n23)n(C)c1=O | 0 |
CCOc1ccc(-n2c(=O)n3c(Nc4ccc(Cl)cc4)nc4c(c(=O)n(C)c(=O)n4C)n3c2=O)cc1 | 0 |
C1CNCCNCCN1 | 0 |
O=C(OCc1ccccc1)N1CCNCCNCC1 | 0 |
CCOC(=O)N1CCNCCN(C(=O)OCC)CCNCC1 | 0 |
Cl.O=P(O)(O)CN1CCNCCN(CP(=O)(O)O)CCNCC1 | 0 |
Cl.O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1 | 0 |
O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1 | 0 |
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 | 0 |
COc1ccc(C(Cl)=C(C#N)c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(C=C2C(=O)N(C)C(=O)c3cc(OC)c(OC)cc32)cc1OC | 0 |
COc1ccc(C=C(C(=O)OCC(C)C)c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccccc1CNCc1nc2ccccc2[nH]1.Cl | 0 |
Cl.Oc1ccccc1CNCc1nc2ccccc2[nH]1 | 0 |
c1ccc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc1 | 0 |
Cc1cc2nc3ccccc3n2c2nc(N)ccc12 | 0 |
Cc1ccnc2c1ccc1nc3ccccc3n12 | 0 |
Cc1ccnc2nc3[nH]c4ccccc4c3cc12 | 0 |
CC(=O)Nc1ccc2c(C)c3c(nc2n1)[nH]c1ccccc13 | 0 |
CC(=O)Nc1ccc2c(C)c3c4ccccc4n(C)c3nc2n1 | 0 |
CCCCCCCCCCCCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | 0 |
CCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | 0 |
O=C(O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | 0 |
O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2nc1NCc1ccc(Cl)c(Cl)c1 | 0 |
COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1 | 0 |
O=C(O)c1nc2ccccc2nc1NCc1ccc(F)cc1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)cc1 | 0 |
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