smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
OCc1cccnc1 | 0 |
CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C | 0 |
O=S1(=O)OCCCO1 | 0 |
O=S1(=O)OCCCCO1 | 0 |
C=C1C(=O)C23CC1CCC2C12COC(O)C1C(C)(C)C(O)CC2OC3=O | 0 |
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O | 1 |
S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 0 |
CC1=C(C)CS(=O)N(c2ccccc2)C1 | 0 |
O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 | 0 |
NCCSS(=O)(=O)CCN | 0 |
CN(C)CCN1CCC(Cc2ccccc2)CC1 | 0 |
CNCC(=O)NC(CO)C(=O)NC1C(C(N)=O)OC(n2ccc(=N)[nH]c2=O)C(O)C1O | 0 |
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | 0 |
COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC | 0 |
CCN(CC)CCSSCCN(CC)CC | 0 |
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2 | 0 |
OC1c2cccn2-c2cc(Cl)ccc2SC1c1ccccc1 | 0 |
CC(C)C(O)(C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(O)(C(C)C)C(C)O)C(=O)C2C31)C(C)O | 0 |
O=NNc1ccc(Sc2ccc(NN=O)cn2)nc1.[NaH] | 0 |
CN1c2ccccc2SC2C(c3ccccc3)=NOC21 | 0 |
CN1c2ccccc2Sc2c(-c3ccccc3)n[nH]c21 | 0 |
OCC(O)C(Cl)CCl | 0 |
CSC(=S)NN=C(C)c1cccc(C)n1 | 0 |
COC(=O)C=C1SC(OC)(N(C)c2ccccc2)N(C)C1=O | 0 |
COCCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C | 0 |
CC(C)C(O)(C(=O)OCC1CCN2CCC(O)C12)C(C)O | 0 |
COC(=O)c1c(O)c2c(c3c1OC(C)(C)CC3)OC(C)(C)CC2 | 0 |
O=NNc1ccc(-c2ccccc2)cn1.[NaH] | 0 |
O=C1C2C3C=CC(C2C(=O)N1COP(=O)(O)O)C1C2C(=O)N(COP(=O)(O)O)C(=O)C2C31.[NaH] | 0 |
CCn1c(=N)sc2nc3ccccc3n2c1=O | 0 |
NC(=O)c1ccc(NN=O)nc1.[NaH] | 0 |
c1cnc2c(c1)Nc1cnncc1S2 | 0 |
FC(F)(F)c1cccc(COCCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1 | 0 |
CC(C)c1ccc2nc3ccc(C(=O)NCCN(C)C)cn3c(=O)c2c1 | 0 |
Cc1cccc(C(C)O)n1 | 0 |
CC(=O)OCC1(C)ON=C2CCCCC21 | 0 |
COc1ccc(C2=C(C#N)C(=O)OCCN2C)cc1 | 0 |
COC(=O)Nc1nc2cc(C(=O)c3ccc[nH]3)ccc2[nH]1 | 0 |
Cn1c(=S)sc2nc3ccccc3n2c1=S | 0 |
Cc1coc2c1C1OC(=O)C3(CC=CC(C)C2)OC13 | 0 |
COc1ccc2c(c1)[nH]c1c(C)c3ccncc3c(C)c12 | 0 |
CC1C(C)N1CC(O)Cn1ccnc1[N+](=O)[O-] | 0 |
CC(C)c1ccc2nc3ccc(C(=O)NCCN4CCN(c5ccccc5)CC4)cn3c(=O)c2c1 | 0 |
CC1(C)CCc2c(cc3c(c2O)CCC(C)(C)O3)O1 | 0 |
O=[N+]([O-])c1ccc(Sc2c3ccccc3nc3ccccc23)nc1 | 0 |
O=NNc1ccc(Sc2ccc3ccccc3c2)cn1.[NaH] | 0 |
O=NNc1ccc(S(=O)(=O)c2ccccc2)cn1.[NaH] | 0 |
O=C(O)Cc1ccc(N2N=C(c3ccccc3)CC2=O)cc1 | 0 |
CC1(C2=CCCCC2)CCC(=O)NC1=O | 0 |
Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2 | 0 |
CC(CO)N(O)N=O.[NaH] | 0 |
COc1ccccc1C1OC(c2ccccc2OC)C2CCN(C)C2(C)O1 | 0 |
Cc1ccc2c3c(c(=O)oc2c1)C(C)CC(C)(CO)O3 | 0 |
CCOC(=O)C(Cl)=C(C)Nc1nc2c(ccc3ccccc32)s1 | 0 |
CC(=Nc1ccc(N(C)C)cc1)c1ccccc1 | 0 |
CC(C)C1=CC2C3C(=O)NC(=O)C3C1C1C3C(=O)NC(=O)C3C21 | 0 |
Cl.NCCNCCN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CN(CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CN(CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.Cl | 0 |
O=[N+]([O-])c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1 | 0 |
COc1ccccc1C1=Nc2ccccc2N=C(c2ccccc2O)C1 | 0 |
CSCC(NP1(=O)SC(NN=C(C)C)=NC1(C)C)C(=O)O | 0 |
CC(C)=NNC1=NC(C)(C)P(=O)(N2CCCC2C(=O)O)S1 | 0 |
CC(C)C1CN1CC(O)Cn1ccnc1[N+](=O)[O-] | 0 |
CCN(CC)CCOc1ccccc1C=Cc1noc2ccccc12.Cl | 0 |
O=C1Sc2ccccc2Cn2cccc21 | 0 |
CCOC(=O)c1c(C)c(N=O)c2ccccn12 | 0 |
Cc1cc2ccc([N+](=O)[O-])cn2c1 | 0 |
Cc1cc(C#N)c[n+](C)c1.[I-] | 0 |
O=C(O)CSc1cc2c3ccccc3sc2c2ccccc12 | 0 |
Br.CCN(CC)C(C)(C)C(=O)C=Cc1ccc(C)cc1 | 0 |
O=NNc1ccccn1.OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[NaH] | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2ccccc2N1 | 0 |
COC(=O)Nc1nc(O)c2ccccc2n1 | 0 |
O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O | 0 |
CCCCS(=O)(=O)CCC(N)C(=O)O | 0 |
CCCCS(=O)CCC(N)C(=O)O | 0 |
Oc1ncnc2cccc(Cl)c12 | 0 |
NNc1ncnc2cccc(Cl)c12 | 0 |
O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)o2)o1.[NaH] | 0 |
COC(=O)c1cc([O-])c2sc(C)c(C)[n+]2n1 | 0 |
COC(=O)c1cc(O)c2scc(C)[n+]2n1.[Cl-] | 0 |
CCCCCCCCCCCCC1C(=O)NCCNCCCNCCNC1=O | 0 |
O=[N+]([O-])c1ccc(Sc2c3ccccc3nc3ccccc23)cn1 | 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] | 0 |
CC=CC=Cc1cc2cc3c(c(O)c2c(O)n1)C1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O.[KH] | 0 |
COc1cc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)cc(OC)c1OC | 0 |
COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12 | 0 |
CCN(CC)C(=O)c1cccc2c1OCO2 | 0 |
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-] | 0 |
CC1(C)CC(=O)C(=[N+]=[N-])C(=O)C1 | 0 |
COC(=O)NC1=Nc2ccccc2C(=O)NN1 | 0 |
COC(=O)Nc1nc(O)c2cc(OC)c(OC)cc2n1 | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2cc(OC)c(OC)c(OC)c2N1 | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2cc(OC)c(OC)cc2N1 | 0 |
CC1C(N2CCCC2)=CC(=O)OC1c1ccccc1 | 0 |
O=c1nc2n(cc1F)C1OC(CCl)C(O)C1O2 | 0 |
Cc1cn2c(nc1=O)OC1C(O)C(CCl)OC12 | 0 |
Br.NCCOc1c2occc2cc2ccc(=O)oc12 | 0 |
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