smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCC3)cc1 | CI | 0 |
O=C(NN=Cc1ccco1)c1ccncc1 | CI | 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccncc1 | CI | 0 |
CCOC(=O)CON=CC1=CC(=O)C2CC1C2(C)C | CI | 0 |
CC1(C)C2CC1C(C=NOCC(=O)O)=CC2=O | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)OCc1ccccn1)c1ccccc1 | CI | 0 |
COc1cc(C(=O)N(C(=S)OCc2ccccn2)c2ccccc2)cc(OC)c1OC | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccc(Cl)cc1Cl)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
CN(C)c1n2c3cc([N+](=O)[O-])ccc3[n+]3c(N(C)C)n4ccccc4c3c2c2cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
Cc1cc2c(cc1C)[n+]1c(N(C)C)n3ccccc3c1c1c3cccc[n+]3c(N(C)C)n21.[O-][Cl+3]([O-])([O-])[O-] | CI | 0 |
CCc1c(CN)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1.Cl | CI | 0 |
COC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCNC(=O)c1cc(CNC2=NCCN2)cc(CNC2=NCCN2)c1.Cl | CI | 0 |
COC(=O)C12CSCC1(C(=O)OC)NC(c1ccccc1O)C2 | CI | 0 |
COC(=O)C12CSCC1CC(c1ccc(N(C)C)cc1)N2 | CI | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(O)C2O1 | CI | 0 |
O=C1NC2c3c(I)sc(I)c3C(O)C2O1 | CI | 0 |
O=C1NC2c3c(Cl)sc(Cl)c3C(=NO)C2O1 | CI | 0 |
O=C1NC2c3c(I)sc(I)c3C(=NO)C2O1 | CI | 0 |
CC(=NNC(=S)N(C)CCc1ccccn1)c1cnccn1 | CI | 0 |
CC(=NNC(=S)NCCc1ccccn1)c1cnccn1 | CI | 0 |
S=C(NCCc1ccccn1)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
CN(CCc1ccccn1)C(=S)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
NCCCCC(NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O | CI | 0 |
NCCCCC(NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O | CI | 0 |
O=C1CSC2=NC3=C(COCC3=Cc3ccc(F)cc3)C(c3ccc(F)cc3)N12 | CI | 0 |
O=C1CSC2=NC3=C(COCC3=Cc3ccc(Br)cc3)C(c3ccc(Br)cc3)N12 | CI | 0 |
N#CC12CCCC(=O)C1C1CCCC12 | CI | 0 |
COC(=O)C12CCCC(=O)C1C1CCCC12 | CI | 0 |
OCC1C2CCC3(OCCO3)C12 | CI | 0 |
C=CCOCC1C2CCC3(OCCO3)C21 | CI | 0 |
CC1(C)OCC(C2OC(OC(=O)c3ccc([N+](=O)[O-])cc3)C3OC(C)(C)OC23)O1 | CI | 0 |
CC1(C)OCC(C2OC(OC(=O)c3ccc(C(F)(F)F)cc3)C3OC(C)(C)OC23)O1 | CI | 0 |
O=C(OCC(OC(=O)c1ccccc1)C1CC(C2(O)CCCCC2)C(=O)O1)c1ccccc1 | CI | 0 |
C=C(C)C1CCC(C)C(O)(C2CC(C(COC(=O)c3ccccc3)OC(=O)c3ccccc3)OC2=O)C1 | CI | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)(=O)N1Cc1ccccc1 | CI | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)(=O)N1C(C)c1ccccc1 | CI | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)N1Cc1ccccc1 | CI | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)N1C(C)c1ccccc1 | CI | 0 |
CC(=O)OCC(=O)OCC(OCc1ccccc1)C1C(OC(C)=O)C(=O)N1Cc1ccccc1 | CI | 0 |
CC(c1ccccc1)N1C(=O)C(O)C1C(CO)OCc1ccccc1 | CI | 0 |
C=CCC(NCc1ccccc1)C(OCc1ccccc1)C1COC(C)(C)O1 | CI | 0 |
CCC(C)C(NCc1ccccc1)C(OCc1ccccc1)C1COC(C)(C)O1 | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1ncn3-c1ccc(Br)cc1 | CI | 0 |
CCOC(=O)c1sc2nc(SC)nc3c2c1ncn3-c1ccccc1Cl | CI | 0 |
[O-][n+]1onc(-c2ccccc2)c1CO | CI | 0 |
NC(=O)NNCc1c(-c2ccccc2)no[n+]1[O-] | CI | 0 |
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC)c2ccccc2)ccc1OC | CI | 0 |
CCOC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC)c2ccccc2)ccc1OC | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | CI | 0 |
CNC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | CI | 0 |
N#CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
NCCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
CCN(CCCN(CC)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
CCN(CCCN(CC)C(=O)Nc1c(C)cccc1C)C(=O)Nc1c(C)cccc1C | CI | 0 |
CSc1ncc2c(C#N)c3n(C)c4ccccc4n3c(=O)c2n1 | CI | 0 |
CSc1ncc2c(C#N)c3[nH]c4ccccc4n3c(=O)c2n1 | CI | 0 |
Cl.O=c1c2ccccc2ncn1COCc1ccccc1 | CI | 0 |
Cl.O=c1c2cc(Br)ccc2ncn1COCc1ccccc1 | CI | 0 |
O=C1CC(=O)NC(NNS(=O)(=O)c2ccccc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NNS(=O)(=O)c2ccc(Cl)cc2)=N1 | CI | 0 |
Oc1c(C2=NNC(c3cccs3)C2)ccc2ccccc12 | CI | 0 |
CC(=O)N1N=C(c2ccc3ccccc3c2O)CC1c1cccs1 | CI | 0 |
O=C(c1ccco1)C1CC(c2ccc3ccccc3c2O)=NN1 | CI | 0 |
CC(=O)N1N=C(c2ccc3ccccc3c2O)CC1C(=O)c1ccco1 | CI | 0 |
COc1ccc(C2CC(c3c(O)ccc4ccccc34)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC | CI | 0 |
O=[N+]([O-])c1ccc(N2N=C(c3c(O)ccc4ccccc34)CC2c2ccc(Cl)cc2)c([N+](=O)[O-])c1 | CI | 0 |
O=C(c1ccco1)C1CC(c2c(O)ccc3ccccc23)=NN1 | CI | 0 |
CC(=O)N1N=C(c2c(O)ccc3ccccc23)CC1C(=O)c1ccco1 | CI | 0 |
O=C(CNc1ccc(Cl)cc1Cl)NC1C=Cc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2C1=O | CI | 0 |
O=C(CNc1c(Cl)cccc1Cl)NC1C=Cc2ccc(S(=O)(=O)Nc3c(Cl)cccc3Cl)cc2C1=O | CI | 0 |
O=c1c2[nH]cnc2n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
COc1ccc(-n2c(=O)c3[nH]cnc3n(-c3ccc(OC)cc3)c2=S)cc1 | CI | 0 |
Cc1ccc2nc(CN3CCCCC3)cc(=O)n2c1 | CI | 0 |
Cc1ccc2nc(CN3CCCC(O)C3)cc(=O)n2c1 | CI | 0 |
CCOC(=O)N1CCN(Cc2cc(=O)n3cc(C)ccc3n2)CC1 | CI | 0 |
CCOC(=O)N1CCN(Cc2cc(=O)n3ccc(C)cc3n2)CC1 | CI | 0 |
CN1N(c2ccccc2)C(=O)C2=NC=C(C#N)C(=N)C21C | CI | 0 |
CCOC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)C2(C)C1=N | CI | 0 |
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CSC12 | CI | 0 |
O=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1 | CI | 0 |
COC(=O)CC1CN(C(=O)OCc2ccccc2)C(C)(C)O1 | CI | 0 |
CC1(C)OC(CCC#N)CN1C(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1ccc2c(-c3ccccc3)nc3ccccc3n12 | CI | 0 |
Cc1c[nH]c(C(=O)O)c1-c1ccc2c(-c3ccccc3)nc3ccccc3n12 | CI | 0 |
CCOC(=O)C1=CNC(C(=O)OCC)C1c1cccn1-c1ccccc1 | CI | 0 |
CCOC(=O)C1=CNC(C(=O)OCC)C1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
Cc1c(C(=O)O)n2cnnc2c2ccccc12 | CI | 0 |
Cc1c(C(=O)O)n2c(C)nnc2c2ccccc12 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1-n1cnnc1 | CI | 0 |
CCc1nnc(CC)n1-n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
CCc1c(O)cc(=O)oc1-c1ccc(OC)c(OC)c1 | CI | 0 |
CC(=O)N(C(C)=O)c1c(C)cc(-c2ccccc2)oc1=O | CI | 0 |
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OCC(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1 | CI | 0 |
CC(=O)OC1C(O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OCC(O)C(O)C3O)C4C2(C)C)C1OC1OCC(O)C(O)C1O | CI | 0 |
CC1(C)CCc2cc3c(cc2O1)OC(C)(C)C1c2cc(O)c(OCc4ccccc4)cc2OC31 | CI | 0 |
CC1(C)CCc2cc3c(cc2O1)OCC1c2cc(O)c(OCc4ccccc4)cc2OC31 | CI | 0 |
COc1cc2c(cc1O)C1C(O2)c2cc3c(cc2OC1(C)C)OC(C)(C)CC3 | CI | 0 |
COc1cc2c(cc1O)C1COc3cc4c(cc3C1O2)CCC(C)(C)O4 | CI | 0 |
CNC(=O)N1NC(c2ccccc2)C1c1ccccc1.OB(O)O | CI | 0 |
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