smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N | CA | 1 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N | CA | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CI | 0 |
O=c1oc2ccccc2c(O)c1Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1 | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(O)C4=O)OC(C)C(C)C3O | CI | 0 |
c1ccc(-c2cc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)nn2-c2ccccc2)cc1 | CI | 0 |
O=C(Cc1ccccc1)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
O=C1NC(=O)c2ccccc2C1=Cc1ccc2c(c1)OCO2 | CI | 0 |
Cn1nc2ccc([N+](=O)[O-])c[c-]2[n+]1=O | CI | 0 |
CC12CCC(C(=O)n3c1nc1ccccc13)C(C)(C)O2 | CI | 0 |
ClC1(Cl)C2CCOC21n1cnc2ccccc21 | CI | 0 |
Cl.Clc1cc2nc(C3CCCO3)[nH]c2cc1Cl | CI | 0 |
Oc1nc(NCc2ccncc2)nc2[nH]cnc12 | CI | 0 |
Oc1nc(NCc2cccnc2)nc2[nH]cnc12 | CI | 0 |
CN1C(=CC=CC=CC=C2C(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 | CM | 1 |
CCN1C(=O)C(=CC=CC=C2N(C)c3ccccc3C2(C)C)C(=O)N(CC)C1=S | CI | 0 |
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3ncn(C)c(=O)c23)n1 | CI | 0 |
CN1CCN(C2=C(Cl)C3(OCCS3)C(F)(F)C2(F)F)CC1 | CI | 0 |
Clc1nncc2sc(-c3ccccc3)nc12 | CI | 0 |
CCCCC12C3CC4C5C(C)C(=C6OC(=O)C(C)=C6OC)OC5(O3)C1CCN42 | CI | 0 |
CCC1C2OC(=O)C(C)C2C2(O)CC(C3CC(C)C(=O)O3)N3CCCCC12C3=O | CI | 0 |
COc1ccc(N=C(Nc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+]([Pd-2]([n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)([n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)[n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)... | CI | 0 |
C1=CC2=[N+]3C1=C(c1ccccc1)C1=CC=C4C(c5cc[n+]([Pt-2]([n+]6ccc(C7=C8C=CC9=[N+]8[Zn-2]8%10[N+]%11=C(C=CC%11=C(c%11ccccc%11)C%11=CC=C7[NH+]%118)C(c7ccccc7)=C7C=CC(=C9c8ccccc8)[NH+]7%10)cc6)([n+]6ccc(C7=C8C=CC9=C(c%10ccccc%10)C%10=[N+]%11C(=C(c%12ccccc%12)C%12=CC=C%13C(c%14ccccc%14)=C%14C=CC7=[N+]%14[Zn-2]%11([NH+]%12%13)[N... | CI | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+]([Pt-2]([n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)([n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)[n+]4ccc(-c5c6ccc(n6)c(-c6ccc(C)cc6)c6ccc([nH]6)... | CI | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+]([Pt-2]4([n+]5ccc(-c6c7ccc(n7)c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7ccc(C)cc7)c7ccc(n7)c(-c7ccc(C)cc7)c7ccc6[nH]7)cc5)[PH](c5ccccc5)(c5ccccc5)CCC[PH]4(c4ccccc4)c4ccccc4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1.O=S(=O)([O-])C(F)(F)F | CI | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+]([Pd-2]4([n+]5ccc(-c6c7ccc(n7)c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7ccc(C)cc7)c7ccc(n7)c(-c7ccc(C)cc7)c7ccc6[nH]7)cc5)[PH](c5ccccc5)(c5ccccc5)CCC[PH]4(c4ccccc4)c4ccccc4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1.O=S(=O)([O-])C(F)(F)F | CI | 0 |
C[n+]1cccc2ccc(OC(=O)c3ccccc3)cc21.[I-] | CI | 0 |
CN1C(=O)c2ccccc2C2(O)c3ccccc3-c3ccccc3C12O | CI | 0 |
CC1=C(CO)C(=O)OC(C(CO)C2CCC3C4CC(O)C5(O)CC=CC(=O)C5(C)C4CCC23C)C1 | CI | 0 |
COCC1C(=O)NCC(=O)N2N=CCCC2C(=O)N(O)C(C)C(=O)OC(C(C)C)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(=O)N2NCCCC2C(=O)N1O | CI | 0 |
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 | CI | 0 |
C=C1C(OC(=O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O | CI | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C2OC12 | CI | 0 |
CCC1(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc2C1=O | CA | 1 |
CC(C)C(C)C=CC(C)C1CC2C3=CC=C4CC(OC5OCC(O)C6OC(=O)C(=O)OC56)CCC4(C)C3CCC2(C)C1 | CI | 0 |
CC1Oc2c3c(cc(O)c2C(=O)C1C)OC(C)(C)CC3 | CI | 0 |
COc1cc2c(c3c1C(=O)C(C)C(C)O3)C=CC(C)(C)O2 | CI | 0 |
COc1cc2c(c3oc(C)c(C)c(=O)c13)C=CC(C)(C)O2 | CI | 0 |
COc1c2c(cc3oc(C)c(C)c(=O)c13)OC(C)(C)C=C2 | CI | 0 |
COCn1cnc2c(=O)nc(SC)n(-c3ccccc3)c21 | CI | 0 |
O=c1c2ncn(C3CCCCO3)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CC12CCC(=O)OC1CCCCO2 | CI | 0 |
CC(C)CCC1(O)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4CCC3(C)C2C1C | CI | 0 |
CC(C)CCC1(O)OC2CC3C4CCC5CC(=O)C=CC5(C)C4CCC3(C)C2C1C | CI | 0 |
N=c1ccn(C2CCC(CO)O2)c(=S)[nH]1 | CI | 0 |
Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CCCCN1CCN(c3ccccc3)CC1)C2=O | CI | 0 |
CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccc3Cl)CC1)C2=O | CI | 0 |
Cn1ncc(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1=O | CI | 0 |
O=C1C(S(=O)(=O)c2ccccc2)=C(CS(=O)(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCN3CCN(CCN(C)CCN4CCN(CC4)CCN(S(=O)(=O)c4ccc(C)cc4)CCN(S(=O)(=O)c4ccc(C)cc4)CCN(S(=O)(=O)c4ccc(C)cc4)CCN(S(=O)(=O)c4ccc(C)cc4)CCN4CCN(CCN(C)CCN5CCN(CC5)CCN(S(=O)(=O)c5ccc(C)cc5)CCN(S(=O)(=O)c5ccc(C)cc5)CCN(S(=O)(=O)c5ccc(C)cc5)CC2)CC4)CC3)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCN(CCN(C)CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 | CI | 0 |
O=C(N(O)c1ccccc1Cl)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1N=C(NN=Cc2ccccc2)C2(CCCCC2)O1 | CI | 0 |
O=C1N=C(NN=Cc2ccccc2)C(c2ccccc2)O1 | CI | 0 |
CC1=CCC(C)=Nc2nc3ccccc3n21 | CI | 0 |
c1ccc2c3c(ccc2c1)CSCc1ccc2ccccc2c1-3 | CI | 0 |
Cc1nc2ccccc2n1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl | CI | 0 |
Clc1ccc(C(OCn2ccnc2)c2nc3ccccc3[nH]2)c(Cl)c1 | CI | 0 |
O=C1c2[nH]c3ccc(Br)cc3c2CCN1Cc1ccc(Cl)cc1 | CI | 0 |
CCCCCN1CCN(c2ncccn2)CC1.Cl | CI | 0 |
N#Cc1c2c(c(N3CCOCC3)n3c1nc1ccccc13)CCCC2 | CI | 0 |
Cc1cc2c(cc1C)N1C(Cl)=C3CCCCC3=C(C#N)C1N2 | CI | 0 |
N#CC1(C#N)C2CCCCC23OC(=N)C1(C#N)C(c1ccccc1)O3 | CI | 0 |
N#CC1(C#N)C2CCCCC23OC(=N)C1(C#N)C(c1ccco1)O3 | CI | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3ccco3)O2)C1(C#N)C#N | CI | 0 |
COC1(OC)NC(=N)C2(C#N)C(=NN(C)C)CC(C)C12C#N | CI | 0 |
CN(C)N1C(=C(C#N)C#N)C(c2ccccc2)CC1C#N | CI | 0 |
CN(C)N=C1CC(c2ccccc2)C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
CC1CC(=O)N(N(C)C)C2(C#N)C(=O)NC(=N)C12C#N | CI | 0 |
CCCCN1C(=N)C2(C#N)C(CCC)C(CC)C1C2(C#N)C#N | CI | 0 |
COC1(OC)NC(=N)C2(C#N)C(C)=C3NCN(C)N=C3C12C#N | CI | 0 |
CC1=C2NCN(C)N=C2C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
COC1(OC)NC(=N)C2(C#N)C(C)CC(=O)N(N(C)C)C12C#N | CI | 0 |
CC1CC(NN(C)C)C2(C(N)=O)C(=N)NC(=O)C12C#N | CI | 0 |
CCOC(=O)C1C(c2ccccc2)C2(C#N)C(=N)OC1(C)C2(C#N)C#N | CI | 0 |
CCOC(=O)C1C(c2ccco2)C2(C#N)C(=N)OC1(C)C2(C#N)C#N | CI | 0 |
N#Cc1c(C#N)c(-c2ccco2)n(N=Cc2ccco2)c1N | CI | 0 |
N#Cc1c(C#N)c(-c2ccccc2)n(N=Cc2ccccc2)c1N | CI | 0 |
N#Cc1c(C#N)c(-c2ccccc2)n(Cc2ccccc2)c1N | CI | 0 |
N#CC1=C(N)N(N=Cc2ccco2)C(c2ccco2)C1(C#N)C#N | CI | 0 |
N#CC1=C(N)N(N=Cc2ccccc2)C(c2ccccc2)C1(C#N)C#N | CI | 0 |
N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N | CI | 0 |
N#CC(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccc(C(=O)N(CCc2ccccc2)C(C#N)c2ccccc2)cc1 | CI | 0 |
N#CC(c1ccccc1)N(CCOCCOCCN(C(=O)c1cccc2ccccc12)C(C#N)c1ccccc1)C(=O)c1cccc2ccccc12 | CI | 0 |
N#CC(c1ccccc1)N(CCOCCOCCN(C(=O)c1ccccc1)C(C#N)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(c1ccccc1)N(CCCCCCN(C(=O)c1ccccc1)C(C#N)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
CC1=NC(=O)C(C)(c2ccccc2)N1CCc1ccccc1 | CI | 0 |
CCC1(c2ccccc2)C(=O)N=C(c2ccccc2)N1CCc1ccccc1 | CI | 0 |
CCCCCCN(C(=O)Oc1ccccc1)C(C#N)c1ccccc1 | CI | 0 |
COc1ccc(C(C#N)NCCCCCCNC(C#N)c2ccc(OC)cc2)cc1 | CI | 0 |
N#CC(NCc1cccc(CNC(C#N)c2ccccc2)c1)c1ccccc1 | CI | 0 |
N#CC(NCCc1ccccc1)c1ccc(C(C#N)NCCc2ccccc2)cc1 | CI | 0 |
Cc1ccc(Nc2nc(O)c3cc[nH]c3n2)cc1 | CI | 0 |
CCC1(CC=C(C)C)Oc2ccccc2-n2cccc2C1=O | CA | 1 |
O=C(C=CC(=O)N1CCCC1)N1CCCC1 | CI | 0 |
COC12CCCN1c1ccn(Cc3ccccc3)c(=O)c1C2=O | CI | 0 |
CC(C)(C)OC(=O)C1CCC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21 | CI | 0 |
O=C(NNC(=S)Nc1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1 | CI | 0 |
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