smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)C(C)(C)C)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)C(C)(C)C)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 1 |
CC1=CCC(C)=Nc2nc3ccccc3n21 | 0 |
CCC(=O)c1cc(C(=O)C(=S)SC)cc(C(=O)C(=S)SC)c1 | 0 |
O=C1N=C(NN=Cc2ccccc2)C(c2ccccc2)O1 | 0 |
O=C1N=C(NN=Cc2ccccc2)C2(CCCCC2)O1 | 0 |
CC(O)(C(=O)N(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
O=C(N(O)c1ccccc1Cl)C(O)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCN(CCN(C)CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 | 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 | 0 |
O=C1C(S(=O)(=O)c2ccccc2)=C(CS(=O)(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
Cn1ncc(NCCn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1=O | 0 |
CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccc3Cl)CC1)C2=O | 0 |
Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CCCCN1CCN(c3ccccc3)CC1)C2=O | 0 |
CCOC(=O)C=CC1OC(C)(C)OC1C(O)C1COC(C)(C)O1 | 0 |
N=c1ccn(C2CCC(CO)O2)c(=S)[nH]1 | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc([N+](=O)[O-])cc21 | 0 |
C[N+](C)(CCNC(=O)c1cccc2cc3ccccc3nc12)Cc1ccc([N+](=O)[O-])cc1.[Br-] | 0 |
CC(C)CCC1(O)OC2CC3C4CCC5CC(=O)C=CC5(C)C4CCC3(C)C2C1C | 0 |
CC(C)CCC1(O)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4CCC3(C)C2C1C | 0 |
CC1(C)CC(O)C2=C(O1)C(=O)c1ncccc1C2=O | 0 |
Cc1ccnc2c1C(=O)C1=C(OC(C)(C)CC1O)C2=O | 0 |
CC12CCC(=O)OC1CCCCO2 | 0 |
CCOC(=O)c1nc2cc(Cl)ccc2nc1O | 0 |
CCOC(=O)c1nc2ccccc2n(CC)c1=O | 0 |
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1O | 0 |
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1O | 0 |
O=C(O)c1nc2cc(Cl)ccc2nc1O | 0 |
O=C(O)c1nc2ccc(Cl)cc2nc1O | 0 |
Cc1ccc2nc(C(=O)O)c(O)nc2c1 | 0 |
CCOC(=O)c1nc2cc(F)cc(F)c2nc1O | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1O | 0 |
COCn1cnc2c(=O)n(-c3ccc(C)cc3)c(=S)n(-c3ccc(C)cc3)c21 | 0 |
O=c1c2ncn(CCCl)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
O=c1c2ncn(COCCCl)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
O=c1c2ncn(C3CCCCO3)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
Cc1ccccc1-n1c(=O)c2ncn(C3CCCO3)c2n(-c2ccccc2C)c1=S | 0 |
COCn1cnc2c(=O)nc(SC)n(-c3ccccc3)c21 | 0 |
O=C(CCc1ccc(O)cc1)NCCc1ccc(O)cc1 | 1 |
O=C(CCc1cccc(O)c1)NCCc1ccc(O)cc1 | 0 |
O=C(CCc1ccc(O)cc1)NCCc1cccc(OCc2ccccc2)c1 | 0 |
O=C(CCc1ccc(O)cc1)NCCc1cccc(O)c1 | 1 |
O=C(CCc1cccc(O)c1)NCCc1cccc(OCc2ccccc2)c1 | 0 |
O=C(CCc1cccc(O)c1)NCCc1cccc(O)c1 | 0 |
CCC1(N)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
CCOP(=O)(OCC)C(F)=Cc1ccccc1 | 0 |
CCOP(=O)(OCC)C(F)=Cc1ccc(F)cc1 | 0 |
CC=C(F)P(=O)(OCC)OCC | 0 |
CCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | 0 |
CCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | 1 |
CCOC(=O)C1=C(N)Oc2cc(O)cc(O)c2C1c1ccccc1 | 0 |
N#CC1=C(N)Oc2cc(O)cc(O)c2C1c1ccccc1 | 0 |
Cc1oc2cc(O)cc(O)c2c(=O)c1C | 0 |
COc1c2c(cc3oc(C)c(C)c(=O)c13)OC(C)(C)C=C2 | 0 |
COc1cc2c(c3oc(C)c(C)c(=O)c13)C=CC(C)(C)O2 | 0 |
COc1cc2c(c3c1C(=O)C(C)C(C)O3)C=CC(C)(C)O2 | 0 |
CC1Oc2c3c(cc(O)c2C(=O)C1C)OC(C)(C)CC3 | 0 |
CCCCC(=O)Oc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(=O)CCCC)c(C(=O)O)c2)cc1C(=O)O.[NaH] | 1 |
CC1SC(c2c(F)cccc2F)n2c1nc1ccccc12 | 1 |
CC(C)C(C)C=CC(C)C1CC2C3=CC=C4CC(OC5OCC(O)C6OC(=O)C(=O)OC56)CCC4(C)C3CCC2(C)C1 | 0 |
Cc1ccc(C2(c3ccc(F)cc3)OC(=O)c3ccccc32)c(O)c1 | 0 |
Cc1cc(O)ccc1C1(c2ccc(F)cc2)OC(=O)c2ccccc21 | 0 |
CCC1(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc2C1=O | 1 |
C=C(C)C1CCC2=CC(OC2=O)C(C(=C)C)c2cc(C(=O)O)c(o2)C1 | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C(O)C1O | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C2OC12 | 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 | 0 |
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 | 0 |
COc1c(C)c(-c2c(C)c(OC)c3c(c2OC)OCO3)c(OC)c2c1OCO2 | 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 | 0 |
CC1=C(CO)C(=O)OC(C(CO)C2CCC3C4CC(O)C5(O)CC=CC(=O)C5(C)C4CCC23C)C1 | 0 |
CC1OC(n2cnc3c(N)nc(Cl)nc32)C(C)(O)C1O | 0 |
CC(C)(C)OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCC(CN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 | 0 |
O=C(O)CCCCCNC(=O)CCC(CN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 | 0 |
CN1C(=O)c2ccccc2C2(O)c3ccccc3-c3ccccc3C12O | 0 |
CN1C(=O)c2ccccc2C(O)(c2ccccc2)C1(O)c1ccccc1 | 0 |
Cc1ccc(C2(O)c3ccccc3C(=O)N(C)C2(O)c2ccc(C)cc2)cc1 | 0 |
COc1ccc(C2(O)c3ccccc3C(=O)N(C)C2(O)c2ccc(OC)cc2)cc1 | 0 |
C[n+]1cccc2ccc(OC(=O)c3ccccc3)cc21.[I-] | 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 | 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 | 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)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1.O=S(=O)([O-])C(F)(F)F | 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)[NH+]98)C=C%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)[NH+]98)C=C%10)cc6)cc5)=C5C=CC6=[N+]5[Zn-2]3([NH+]14)[NH+]1C(=C2c2ccccc2)C=CC1=C6c1ccccc1.O=S(=O)([O-])C(F)(F)F | 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)c(-c6ccc(C)cc6)c6ccc(n6)c(-c6ccc(C)cc6)c6ccc5[nH]6)cc4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1.O=S(=O)([O-])C(F)(F)F | 0 |
Nc1ccc2cc3[nH]c4cc(N)ccc4c3nc2c1 | 0 |
COc1ccc(N=C(Nc2ccc(OC)cc2)C(=Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1 | 0 |
CCC1C2OC(=O)C(C)C2C2(O)CC(C3CC(C)C(=O)O3)N3CCCCC12C3=O | 0 |
CCCCC12C3CC4C5C(C)C(=C6OC(=O)C(C)=C6OC)OC5(O3)C1CCN42 | 0 |
Clc1nncc2sc(-c3ccccc3)nc12 | 0 |
CN1CCN(C2=C(Cl)C3(OCCS3)C(F)(F)C2(F)F)CC1 | 0 |
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3ncn(C)c(=O)c23)n1 | 0 |
CCCCCC=C(c1cc(Br)c(OC)c(Br)c1)c1cc(Br)c(OC)c(Br)c1 | 0 |
CC(=O)C1CCC2C(CCC3(C)C(O)CCC23)C1C(=O)O | 0 |
CC(=O)OC1CCC2C3CCC(C(C)=O)C(C(=O)O)C3CCC12C | 0 |
COCC(=O)C1CCC2C(CCC3(C)C(OC(C)=O)CCC23)C1C(=O)OC | 0 |
CCCCOCC(=O)C1CCC2C(CCC3(C)C(O)CCC23)C1C(=O)O | 0 |
CC(=O)OC1CCC2C3CCC4C(C)=NNC(=O)C4C3CCC12C | 0 |
CCOc1cc2c(c(OCC)c1O)CCC1C2CCC2(C)C(O)CCC12 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N(C)C)cc43)[nH]c2c(OC)c1OC | 0 |
CCN1C(=O)C(=CC=CC=C2N(C)c3ccccc3C2(C)C)C(=O)N(CC)C1=S | 0 |
CN1C(=CC=CC=CC=C2C(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 | 1 |
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