smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(C)cc(NC(=O)CCC(=O)C2CCCC2=NNC(=O)C(=O)NN)c1 | CI | 0 |
NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
NC(=S)NN=C(CC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=NNC(N)=S)C(C)C(=O)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)CC(=NNC(N)=S)C(=O)Nc2ccccc2)cc1 | CI | 0 |
CC(C(=O)c1ccc(Cl)cc1)C(=NNC(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
COc1cccc2ccc3c(c12)C(=O)OC31CCc2c(C)cccc21 | CI | 0 |
Cc1cccc2c1CCC21OC(=O)c2c1ccc1ccccc21 | CI | 0 |
Cc1cccc2c1CCC21OC(=O)c2c1cc(F)c1ccccc21 | CI | 0 |
COc1ccc(OC)c2c3c(ccc12)C1(CCc2c(C)cccc21)OC3=O | CI | 0 |
OCC1CC2CC1C1(C2)OCCO1 | CI | 0 |
O=C(OCCO)C1CC2CC1C1(C2)OCCO1 | CI | 0 |
CC1C2CC(CC23OCC(CCl)O3)C1(C)C | CI | 0 |
CC(C)(C)COC1C2(OCCO2)C2CCC1(C)C2(C)C | CI | 0 |
Cc1cc2c(cc1CO)N1Cc3cc(C)c(CO)cc3N(C2)C1 | CI | 0 |
Cc1cc(C)c2c(c1C)CN1CN2Cc2c(C)c(C)cc(C)c21 | CI | 0 |
Cc1cc(C)c2c(c1)CN1CN2Cc2cc(C)cc(C)c21 | CI | 0 |
COc1cc(C)c2c(c1)CN1CN2Cc2cc(OC)cc(C)c21 | CI | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1 | CI | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c(C(F)(F)F)c1 | CI | 0 |
Cc1cc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Oc1ncc(Cl)cn1 | CI | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1 | CI | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccco1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1C | CI | 0 |
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)C(c2ccco2)C(C(=O)Nc2ccc(Cl)c(Cl)c2)=C(C)N1 | CI | 0 |
CCN(CC)CCNC(=O)C1COc2ccc(-c3cc(=O)c4ccccc4o3)cc2O1 | CI | 0 |
CCOC(=O)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1 | CI | 0 |
CN(C)CCNC(=O)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1.Cl | CI | 0 |
CCN(CC)CCCNC(=O)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1.Cl | CI | 0 |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1 | CI | 0 |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(CC#N)cc3)sc2c1 | CI | 0 |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)c(Cl)c3)sc2c1 | CI | 0 |
Cc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)cc3)sc2c1 | CI | 0 |
COC(=O)Sc1c2sc(C(=O)OC)c(C)c2n2ccccc12 | CI | 0 |
CCOC(=O)c1sc2c(C(=O)OCC)c3ccccn3c2c1C | CI | 0 |
COC(=O)c1sc2c(SC#N)c3ccccn3c2c1C | CI | 0 |
CCOC(=O)c1sc2c(C(=O)OCC)c3cc(C)ccn3c2c1N | CI | 0 |
CNC(=S)NN=C1CC(c2ccccc2)Oc2ccccc21 | CI | 0 |
NN=C1CC(c2ccccc2)Oc2ccccc21 | CI | 0 |
ON=C1CC(c2ccccc2)Oc2ccccc21 | CI | 0 |
CC(=O)N(N=C1CC(c2ccccc2)Oc2ccccc21)C(C)=O | CI | 0 |
C=C1C(C(=O)O)C1C(=O)O | CI | 0 |
COC(=O)C(Cl)=C1CC1 | CI | 0 |
C[Si](C)(C)C#CCOC=C1CC1 | CI | 0 |
C=C1C(C(=O)OC)C1C(=O)OC | CA | 1 |
CN=C(NC)N(C)c1nc(N(C)C)s[s+]1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CN=C(SC)N(C)c1nc(N(C)C)s[s+]1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CN(C)C(=Nc1nc(N(C)C)s[s+]1)N(C)C.[Br-] | CI | 0 |
CSC(=S)N(C)c1nc(N(C)C)s[s+]1.O=S(=O)([O-])F | CI | 0 |
CN=C(N=c1ssc(=NC)n1C)N(C)C.[O-][Cl+3]([O-])([O-])O | CM | 1 |
CN=c1ssc(=NC(SC)=[N+](C)C)n1C.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CN=c1ssc(=NC(=S)N(C)C)n1C | CI | 0 |
CCCCn1c(=NC(=S)N(C)C)ssc1=NC(=S)N(C)C | CI | 0 |
COc1cc(OC)c(C(=O)CC(=O)c2cc(OC)c(OC)c(OC)c2OC)cc1OC | CI | 0 |
CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
O=C(CC(=O)c1ccccc1O)c1ccccc1 | CI | 0 |
COc1cc(OC)cc(C(=O)CC(=O)c2cc(OC)cc(OC)c2)c1 | CI | 0 |
Cc1ccc2nc(O)c(C(C#N)c3ccccc3)nc2c1 | CI | 0 |
Oc1nc2cc(C(F)(F)F)ccc2nc1Cc1ccccc1 | CI | 0 |
Oc1nc2ccc(C(F)(F)F)cc2nc1Cc1ccccc1 | CI | 0 |
Oc1nc2cc(F)c(F)cc2nc1Cc1ccccc1 | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)c(OC)c1.COc1ccc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)c(OC)c1 | CI | 0 |
COc1ccccc1C1c2cc3c(cc2OC(O)(CO)C1C(=O)O)OCO3.COc1ccccc1C1c2cc3c(cc2OC2(O)COC(=O)C12)OCO3 | CI | 0 |
CC(C)(C)c1cc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)cc(C(C)(C)C)c1O | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)c(OC)c1OC.COc1ccc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)c(OC)c1OC | CI | 0 |
CN(C)CCSc1cccc(-c2cc(-c3cccc(SCCN(C)C)c3)ncn2)c1 | CM | 1 |
CN(C)CCSc1cccc(-c2cc(-c3cccc(SCCN(C)C)c3)nc(SCCN(C)C)n2)c1 | CI | 0 |
Oc1ccc(Cl)cc1-c1nc(S)nc(-c2ccccc2)c1Cl | CI | 0 |
Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)nc(S)n1 | CI | 0 |
CCOC(=O)CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
OCCC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
O=CCCCC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | CI | 0 |
CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)c(O)c2)c(O)c(O)c1-c1ccc(O)cc1 | CI | 0 |
CCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C#N)c(N)c3C#N)cc2)c(C#N)c(N)c1C#N | CI | 0 |
CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1O | CI | 0 |
Cc1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | CI | 0 |
O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12 | CI | 0 |
Cc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12 | CI | 0 |
COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c2nonc12 | CI | 0 |
Cc1cc(=O)oc2c1ccc1occc(=O)c12 | CI | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2c1ccc1occc(=O)c12 | CI | 0 |
Cc1c(C)c2ccc3occc(=O)c3c2oc1=O | CI | 0 |
O=c1ccc2ccc3occc(=O)c3c2o1 | CI | 0 |
COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(O)C2O)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=C(Nc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | CI | 0 |
O=C(Nc1ccn(C2CC(I)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | CI | 0 |
O=C(Nc1ccn(C2CCC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | CI | 0 |
Nc1ccc2c(c1)Oc1ccc(N)cc1O2 | CI | 0 |
CN(C)CCNC(=O)c1cc([N+](=O)[O-])cc2c1Oc1ccccc1O2 | CI | 0 |
CN(C)CCNC(=O)c1cccc2c1Oc1cccc([N+](=O)[O-])c1O2.Cl | CI | 0 |
CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2.Cl | CI | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC.[NaH] | CI | 0 |
COc1ccc(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(O)=[OH+])ccc1OC.[NaH] | CI | 0 |
O=C(Nc1ccccc1)c1nn(-c2cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc2Cl)[n+](-c2cc(S(=O)(=O)O)c([N+](=O)[O-])cc2Cl)n1.[NaH] | CM | 1 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1.[NaH] | CI | 0 |
COc1ccccc1C1(c2ccccc2OC)OC(=O)c2ccccc21 | CI | 0 |
CC(=O)Oc1ccc(C2(c3ccc(F)cc3)OC(=O)c3ccccc32)c(C)c1 | CI | 0 |
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