smiles stringlengths 1 3.53k |
|---|
CC1(C)c2cc(O)ccc2CC2C1CCCN2CC1=CCCC1 |
CC(NC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1 |
COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(OC)c1 |
CCOc1ccc(OCc2ccc(-c3ccc(C4CCC(OC)CC4)c(F)c3F)cc2)c(F)c1F |
CC(=O)c1[nH]c(C2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccccc3)ccn2)cc1 |
Cc1nccc(OC(=N)c2ncc(N3CCC(O)(CN)CC3)nc2N)c1Cl |
C=C1CC2C=C(C)CC(C1)C2 |
O=C(O)NC12CCC(CO)(CC1)CC2 |
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCCN(C)CCCCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1 |
NCCCc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 |
CCOC(=O)C(CCCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 |
CC1=C(C)C(C)(C(C)(C)C(C)C)C(C)(C(C)C)C(C)(C)C1(C)C |
COC(=O)C=C1CCC(C2CCCCC2)CC1 |
Cc1ccccc1COc1ccnc2ccccc12 |
CCCN(CCC)CCCCCCCCCC(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)C(C)(C)CC |
COC(=O)C1CCC(O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
Cc1ccc(C(CCl)CC2Cc3cc(C)ccc3O2)cc1 |
CCCS(=O)(=O)c1ccc(Cc2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)cc1 |
CCCc1cccc(C(N)C2CCC(C(C)C)CC2)c1 |
COCc1noc(-c2cnn(-c3ccccc3)c2N)n1 |
CCCCC(C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 |
CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5ccc[nH]c5=O)C4)C3=O)c(=O)oc2c1 |
C=NC(Nc1ccccc1)=C(Cl)C=CC |
Cc1cc(N2Cc3cncnc3C2)nc(-c2ccccn2)n1 |
C.CCN(CC)c1ccccc1.CCO.CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1F.CCOC(=O)c1nc(Cl)nc(Cl)c1F.CCOC(=O)c1nc(Cl)nc(Nc2cc(C)[nH]n2)c1F.CCOC(=O)c1nc(N(C)C2CC3CCCC(C2)N3S(=O)(=O)CC)nc(Nc2cc(C)[nH]n2)c1F.CCS(=O)(=O)N1C2CCCC1CC(NC)C2.Cc1cc(N)n[nH]1.O=C(O)c1[nH]c(=O)[nH]c(=O)c1F.O=P(Cl)(Cl)Cl |
C[n+]1cccnc1.O=S(=O)([O-])O |
CC(CC(N)=O)NC(=O)c1cccc2c1NCCC2 |
[H]C([H])([H])c1cc2c(cc1-c1c(C([H])([H])C)ccc3c1oc1nc4ccccc4n13)C(C)(C)C(C)(C)c1ccc(C([H])([H])[H])c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1O2.[H]C([H])([H])c1cc2c(cc1-c1c(C([H])([H])C)ccc3c1oc1nc4ccccc4n13)[Si](C)(C)C(C)(C)c1ccc(C([H])([H])[H])c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1O2.[H]C([H])([H])c1ccc2c(c1)Oc1c(cc(-n3c4ccccc4n4c5ccccc5nc34)c(C([H])([H])[H])c1-c1cc3c(cc1C1([H])CCCC1)-c1ccccc1-c1cccnc1-c1ccccc1-3)C(C)(C)[Si]2(C)C |
CCOc1ccc(-n2ncc(C(=O)N3CC(C)OC(C)C3)c2C)nn1 |
CCc1nn(CC(C)(C)COC(=O)c2cccc(C(=O)N3CCCC3)c2)c2c1C(=O)NCCCOCCC2 |
CCC1(CNC2CCCC2)CCNC1 |
Cc1ccc(C=CC(C(=O)O)C(C)C)cc1 |
COC(=O)C1=C2Nc3ccccc3C23CC[N+]2(Cc4ccccc4)C(C(C)O[Si](C)(C)C(C)(C)C)CC(C1)C32 |
CC.CC=NC(COc1cc(-n2c(=O)[nH]c3cccc(Cl)c3c2=O)c(Cl)cc1F)=C(C)F |
COc1cccc(C2=NN(C(=O)c3ccccc3O)C(O)(C(F)(F)F)C2)c1 |
COCc1cccc(NC(=O)C(=O)NC2CCc3ccc(F)cc32)c1 |
CCN(CCCc1c[nH]c2c(F)cc(F)cc12)C1=Cc2c(F)ccc(C(N)=O)c2OC1 |
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCC1COc2ccccc2O1 |
O=C(NC1CCNCC1)c1cnn(-c2ccc(Cl)cc2)c1 |
O=C(NCC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)NCC(F)(F)F |
CN1CCc2c(c3cc(Cl)ccc3n2C#N)C1 |
CC1C(C(=O)OC2CC(C)(C)CC3OC23C)CCC2(C)OC12 |
O=C(CC1CCc2ccccc21)NCC1CCN(C(=O)Cn2cnnn2)CC1 |
COc1ccc(C(Br)C2COCCO2)cc1OC |
CCOC(=O)N1CCC(NC(N)=NCC2(CO)CC2)CC1 |
COc1ccc(C2C3=C(CCN2C(=O)c2ccc(F)c(Cl)c2)c2cc(C)ccc2NC3)cc1 |
O=C1C(CCC(O)c2ccc(F)cc2)CN1c1ccc(F)cc1 |
CC(C)c1c(N)cnn1-c1cccc(Br)c1 |
CCCCN(CC)C1CCCN(C(=O)c2sc(-c3c(OC)cccc3OC)nc2C)CC1 |
CC(C)(C)OC(=O)N1CCC(CC(=O)NCC2COc3ccc(OCc4ccccc4)cc3O2)CC1 |
CCCNC(c1c(C)cc(F)cc1C)C1(C)CCCCC1 |
Cc1ccc(C)c(NC(=O)c2c(N=Cc3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)sc3c2CCCCCC3)c1 |
O=C(COC(=O)c1c(F)cccc1Cl)Nc1cc(Cl)ccc1-n1cncn1 |
CCOC(=O)C1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 |
Cc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)cc2)cc1 |
O=C1OCCC=C1C(O)c1ccc([N+](=O)[O-])cc1 |
CCC(C)(C)C(CC(C)C)c1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1 |
c1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1 |
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1OCc1ccncc1 |
Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c(C)o2)cc1 |
COCOC1CNC(CO[Si](C)(C)C(C)(C)C)C1OCOC |
CCCC(=O)Nc1cccc(NC(=O)C2CCNC2)c1C.Cl |
CCCCc1c(C)ccc(P(O)(O)(O)CCCC)c1C(C)(C)C |
CC(C)N1CCC2(CC1)CC(Br)=NO2 |
COCCn1cc(C2=NCc3cc(CC(=O)NC(C)c4ccccc4)ncc32)cn1 |
CC(SS)c1cccc(N)c1 |
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)NC2=S)cc1 |
O=C(c1ccc(Cl)cc1)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1 |
O=C(NCc1ccc(Cl)cc1)c1cncc(NC2CCS(=O)(=O)C2)c1 |
CCn1c(SCc2csc(Cl)n2)n[nH]c1=O |
CC(=O)NC1C(OCC2OC(n3ccc(N)nc3=O)C(O)C2O)OC(CO)C(O)C1O |
Cc1cccc(Nc2nc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cs2)n1 |
COc1ccc(OCCNC(=O)CCNC2CCCC2)cc1 |
CC(=O)N1CCC(C2=NCc3ncccc32)CC1 |
Br.CC(=NN=c1scc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccc(Cl)cc1 |
CCS(=O)(=O)c1ccc2oc(CC3CCN(CCC(c4ccccc4)c4ccccc4)CC3)nc2c1 |
COc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1O |
CC.CC(=N)N(N=N)c1ccc(F)cc1.CN.CN.COc1ccccc1N(N=N)C(C)=N |
O=C(NCCC1SC(=NC2CCCCCC2)NC1=O)c1cc(C(F)(F)F)ccc1C(F)(F)F |
CCC=CCCCCCCCCCCCC(=O)O |
C=C(C)C1CCC(C)=CC1c1c(C)cc(CCCCC)cc1C.CCCCCc1cc(C)c2c(c1)OC(C)(C)C1CCC(C)=CC21 |
COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(C)CO |
CC(C)CC(N)C(=O)NC(C)c1nc(C2CCCCC2)no1 |
CCC(=O)Nc1cccc(C#Cc2ccc(C(=O)NC(CN(C(=O)O)C(C)(C)C)C(=O)NO)cc2)c1 |
CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1=O |
O=C(CCc1ccccc1)N1CCC2(C1)Nc1cccnc1NC2=NC1CCCC1 |
CC(C)CC12C3C(N)C(N)C(N)C3C(N)C(N)C3(C)CC1C2(N)C3N |
[H]C([H])([H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([H])([H])[H])c(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)cc1C([H])([H])[H] |
Cl.c1coc(CNC2CCCC2C2COCCN2)c1 |
Cc1oc(C)c(C(=O)N(C)CCBr)c1C |
O=c1c2ccccc2c(C=Nc2nccs2)c(O)n1-c1cccc(C(F)(F)F)c1 |
CN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)C1 |
CC(C)C1(c2nncn2C)CCNC1 |
Cc1cc(Br)ccc1CNC(=O)C(C)(C)N |
Cc1cc(C(=O)c2ccc(Br)cc2F)cc(C)c1F |
CCCC(NS(=O)(=O)c1ccc(Cl)nc1)c1cccs1 |
N#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5nc(NC(=O)c6cncnc6)cn5n4)c3)c2)CC1 |
O=C(Nc1cccc(Br)c1)NC1(C(=O)O)CCC1 |
CC(C(=O)O)c1c(F)c(F)cc(F)c1F |
Cc1noc(C)c1C1CCCN1 |
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