smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[MgH2].[NaH] | 1 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH].[Zn] | 1 |
O=S(=O)(O)c1cc(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
C[S+]1Cc2nc3ccccc3n2C1c1c(F)cccc1F.[I-] | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1ccc(C(F)(F)F)cc1 | 0 |
Nc1ccc2c(c1)oc1c(F)c(F)cc3c(=O)c(C(=O)O)cn2c13 | 0 |
CC(=O)CN(Cc1cc(C)c2c(c1)c1ccccc1n2Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 0 |
CN(C)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 | 0 |
CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2OC(=O)C=Cc2ccccc2)c(OC(=O)C=Cc2ccccc2)c1 | 0 |
O=C1c2c(nc3ccccc3c2-c2ccccc2)CN1Nc1ccccn1 | 0 |
O=C1OCCc2c1[nH]c1ccccc21 | 0 |
N#CN1CCC=C(c2cc3ccccc3[nH]2)C1 | 0 |
C1=C2CN3CCC45c6ccccc6N6CCC(OC1)C(C2CC34)C65 | 0 |
COC(=O)C=CC1CC(CCCOc2ccccc2)OC(c2ccccc2)O1 | 0 |
CC(O)c1ccc[n+](Cc2ccccc2)c1.[Cl-] | 0 |
c1ccc(SCc2ccc3c(c2)OCO3)cc1 | 0 |
COC1(CC2(OC)C=CC(=O)O2)C=CC(=O)O1 | 0 |
COC(=O)CC(c1ccccc1)C1(c2ccccc2)SCCS1 | 0 |
ONN=Cc1cc2c(cc1Br)OCO2 | 0 |
CC(=O)ON=Cc1cc2c(cc1Br)OCO2 | 0 |
COC(=O)C(Cc1cc(OC)c(OC)c(OC)c1)C(=O)OC | 0 |
COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1 | 0 |
COc1cc(CC2C(=O)OCC2C(OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC | 0 |
COc1cc(CC2C(=O)OCC2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | 0 |
COc1cc(C(O)C2C(=O)OCC2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC | 0 |
COc1cc2c(c(OC)c1OC)C(c1ccc3c(c1)OCO3)C1COC(=O)C1C2 | 0 |
COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1 | 0 |
CC1(C2COC(=O)C2)SCCCS1 | 0 |
COc1cc(C=O)c(-c2cc3c(cc2C=O)OCO3)c(OC)c1OC | 0 |
COC(=O)C(CC(=O)c1cc2c(cc1I)OCO2)Cc1cc(OC)c(OC)c(OC)c1I | 0 |
O=C1CNS(=O)(=O)N1 | 0 |
Cc1cc2c(c3c1c1ccccc1n3C)C(=O)C=CC2=O | 0 |
Cc1cc2c3ccccc3n(C)c2c2c1C(=O)C=CC2=O | 0 |
Cc1cccc2c3ccc4c(c3n(C)c12)C(=O)C=CC4=O | 0 |
Cn1c2ccccc2c2cc(-c3ccccc3)c3c(c21)C(=O)C=CC3=O | 0 |
Cc1cc2c3ccccc3n(C)c2c2c1C(=O)c1ccccc1C2=O | 0 |
Cn1c2ccccc2c2cc(-c3ccccc3)c3c(c21)C(=O)c1ccccc1C3=O | 0 |
COc1ccc(C2CC3C(=O)OC(=O)C3c3c2c2ccccc2n3C)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccc(Br)cc34)C3C(=O)N(c4ccccc4)C(=O)C3C2C1 | 0 |
CCCCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCC(O)CC1)OCC.[Br-] | 0 |
CCCCCCCCCCCCCCCCOCC(CP(=O)([O-])OCC[n+]1ccccc1)OC | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)O)OCC | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1Cc1cc3ccccc3cc1-2 | 0 |
COC12CCC(C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)C(O)C2 | 0 |
c1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C(C)=O)OCO2)C(=O)OC | 0 |
COc1cc(C=O)c(-c2cc3c(cc2C2(C)OCCS2)OCO3)c(OC)c1OC | 0 |
COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C1(C)OCCS1)OCO2)C(=O)OC | 0 |
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)CC(C(=O)O)(C(=O)O)C2)OCO3 | 0 |
COC(=O)C1(C(=O)OC)CC(=O)c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C1)OCO3 | 0 |
COC(=O)C(C(=O)Cc1ccccc1[N+](=O)[O-])C(=O)OC | 0 |
Cn1c(C2CCCc3c2c2ccccc2n3C)cc2ccccc21 | 0 |
Cn1c(C2CC(C)(C)c3c2c2ccccc2n3C)cc2ccccc21 | 0 |
O=C(C(=O)c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 | 0 |
O=C(c1cc2ccccc2[nH]1)C(O)(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 | 0 |
OC(c1cc2ccccc2[nH]1)C(O)(c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 | 0 |
C=C(C)CC(C)(c1cc2ccccc2n1C)N1CCOCC1 | 0 |
Cn1c2c(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C1CC2 | 0 |
COC(=O)C1CC2C(=O)N(c3ccccc3)C(=O)C2c2c1n(C)c1ccccc21 | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)CC2.Cl | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c([nH]c3ccccc13)C(CO)C2 | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(C(=O)O)C2.Cl | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(C(=O)OC)C2 | 0 |
CCC12CCCNC1c1c(n(C)c3ccccc13)C(C(=O)OC)C2.Cl | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c(n(C)c3ccccc13)C(CO)C2 | 0 |
COC(=O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC=C1C=CC2c3[nH]c4ccccc4c3CCN2C1 | 0 |
COC(=O)C1C(=O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | 0 |
C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2C=C1CCO | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(=O)OC | 0 |
COC(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | 0 |
CN1CCCN2CCN(C)CCCN(CC1)CC2 | 0 |
Cc1csc(=S)n1OC(=O)NC1CCCCC1 | 0 |
CC1(CO)C(=O)OC12CCCCC2 | 0 |
CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12.Cl | 0 |
CN(C)CCNC(=O)c1ccc(NC(=O)c2nc([N+](=O)[O-])cn2C)cc1.Cl | 0 |
Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12.Cl | 0 |
Cc1nc2cc([N+](=O)[O-])ccc2c(NCCCN(C)C)c1C.Cl | 0 |
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1cnc([N+](=O)[O-])n1 | 0 |
O=C(CCCn1cnc([N+](=O)[O-])n1)NCCn1ccnc1[N+](=O)[O-] | 0 |
O=C(CCCn1cnc([N+](=O)[O-])n1)NCCCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCn1cnc([N+](=O)[O-])n1 | 0 |
CCOC(=O)C1S(=O)(=O)OCCOS1(=O)=O | 0 |
O=C(c1ccccc1)C1S(=O)(=O)OCCOS1(=O)=O | 0 |
Cc1ccc(S(=O)(=O)NC(=O)C2S(=O)(=O)OCCOS2(=O)=O)cc1 | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(Br)Br | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Br | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Cl | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(Cl)Cl | 0 |
O=S1(=O)OCCOS(=O)(=O)C1(I)I | 0 |
O=S1(=O)OCCOS(=O)(=O)C1I | 0 |
Cc1ccc2nc(N)nc(O)c2c1Sc1ccncc1.Cl | 0 |
CC(=O)C1=CSC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)C=C1SCCS1 | 0 |
O=C1OC(Cl)C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1Cl | 0 |
C=C1C(=O)C=C2C=C3C(=O)C(C)(C)CC3(O)C12C | 0 |
Cc1cc(=O)c2c([nH]1)N=S(=O)(O)N=C2O | 0 |
CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2 | 0 |
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