SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C)n(CC(C)CNC(=O)N(Cc2ccc(C)o2)C2CC2)n1 | 603743 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n8n1.c19ccc(C)o1.C8C(C)C5.C34=O.N467.C17CC1.N35.C69 |
Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)C1=O | 281532 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | Cc1cc(F)ccc14.C15CCN6C1=O.c16ccccc1.C35=O.N34 |
COc1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1OC | 218746 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18nc(C)cc(=O)[nH]1.C3(=O)C6.CO4.N37.S68.O5C |
O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(F)c1 | 87369 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c14nnc6o1.c16cccnc1.O=C35.N34 |
Cc1cc(C)n(C2CCCN(C(=O)c3sc(C)nc3C)C2)n1 | 1871584 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n6n1.C16CCCN4C1.c15sc(C)nc1C.C45=O |
CS(=O)(=O)c1ccc(N2CCCC2)c(S(C)(=O)=O)c1 | 527943 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C] | CS(=O)(=O)c1ccc3c(S(C)(=O)=O)c1.N13CCCC1 |
Cc1cc(C)n(C2CN(c3ncnc4[nH]ccc34)C2)n1 | 935821 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][=N][N][=Ring2][Ring1][Ring1] | c15ncnc2[nH]ccc12.Cc1cc(C)n6n1.C16CN5C1 |
O=C(OCc1ccc2nn[nH]c2c1)c1ccccc1Cn1cncn1 | 1108471 | [O][=C][Branch1][S][O][C][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c17ccc2nn[nH]c2c1.c15ccccc18.n16cncn1.O=C35.O34.C47.C68 |
CCCCCCNC(=O)N1CCCC(NS(C)(=O)=O)C1 | 578563 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | N13CCCC6C1.CCCCCC4.S5(C)(=O)=O.C23=O.N24.N56 |
CCc1ccc(Oc2ncnc(Nc3cccnc3)c2N)cc1 | 540956 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c14ncnc6c1N.c18ccc5cc1.c17cccnc1.CC8.O45.N67 |
COC(=O)c1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1 | 38633 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)nnn2C.c17ccc6cc1.C47=O.C58=O.CO4.N56 |
CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N | 47144 | [C][N][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][=Ring1][#C][C][#N] | c13sc4c(N)c1C#N.c15ccc(F)cc1.C45=O.CN3 |
O=C(NC1(c2cccc(Cl)c2)CC1)c1nc2ccccc2c(=O)[nH]1 | 1159206 | [O][=C][Branch2][Ring1][Ring2][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15nc2ccccc2c(=O)[nH]1.c16cccc(Cl)c1.C146CC1.O=C35.N34 |
Cc1ccc(OC(C)C(=O)Nc2cccc(C(N)=O)c2C)cc1C | 1004520 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc5cc1C.c16cccc7c1C.C4(C)C3=O.C7(N)=O.O45.N36 |
CC(=O)Nc1cccc(NC(=O)c2cc(C)sc2C)c1 | 1603828 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring1][S] | c15cccc6c1.c17cc(C)sc1C.CC3=O.C47=O.N35.N46 |
CCNC(=O)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1 | 1812958 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][Ring2][Ring1][C] | c17c2c(nc3ncnn13)CCC2.C18CCCN7C1.C58=O.CC6.N56 |
COC(=O)c1ccc(Cn2c(C)cc(=O)c3cccc(F)c32)o1 | 520930 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][=N][O][Ring2][Ring1][Ring1] | n16c(C)cc(=O)c2cccc(F)c21.c15ccc7o1.C45=O.CO4.C67 |
COC(=O)CNC(=O)c1sc2cccc(Cl)c2c1Cl | 432779 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl] | c16sc2cccc(Cl)c2c1Cl.C3(=O)C5.C46=O.CO3.N45 |
CCN(CCOC)C(=O)c1ccc(C#CCO)s1 | 571221 | [C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2] | c16ccc(C#CCO)s1.N245.C5C3.C26=O.CC4.O3C |
CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)C1CC1 | 263748 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Ring1] | n15nnn7c1=O.c17cccs1.C3(=O)C5.CC46.C16CC1.N34 |
CN(Cc1ccccc1)C(=O)C1CN(S(C)(=O)=O)C1 | 964364 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2] | c16ccccc1.C15CN4C1.S4(C)(=O)=O.CN23.C25=O.C36 |
CN1CCN(C(=O)c2csc(-n3cccc3)n2)CC1 | 859113 | [C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | CN1CCN4CC1.c15csc6n1.n16cccc1.C45=O |
CC(C)c1cc(C2CCCN2S(=O)(=O)Cc2ccccc2)no1 | 450589 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | c14cc6no1.C16CCCN13.c15ccccc1.S3(=O)(=O)C5.CC4C |
CCOc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | 1819874 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n17ccc(=O)n(C)c1=O.c15ccc8cc1.C3(=O)C7.C68C.CC4.O45.N36 |
N#CC1(C(=O)Nc2ccc(NCC3CCCO3)c(F)c2)CCCCC1 | 1695485 | [N][#C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][#Branch1] | N#CC18CCCCC1.c16ccc7c(F)c1.C19CCCO1.C48=O.N46.N57.C59 |
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)C1CCOCC1 | 1788741 | [C][C][C][=C][N][=C][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][C][C][C][Ring1][=Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | Cc1cc2ncc3c(n2n1)CC1CCC3N14.C15CCOCC1.C45=O |
CC(C)C(=O)N1CCCC1C(=O)NCCOc1cccnc1 | 1073141 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N12CCCC17.c15cccnc1.CC(C)C2=O.C37=O.C6C4.N36.O45 |
O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(F)cc1 | 128788 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(F)cc1.c14ccccc12.O2C(F)F.N34 |
CC(=O)Nc1ccc(NC(=O)c2cnccn2)c(C(F)(F)F)c1 | 1624060 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | c15ccc6c8c1.c17cnccn1.C8(F)(F)F.CC3=O.C47=O.N35.N46 |
COc1ccc(S(=O)(=O)Cc2coc(-c3cccs3)n2)cc1 | 1676544 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc(S(=O)(=O)C5)cc1.c15coc6n1.c16cccs1.CO4 |
O=C1CN(C(=O)CCc2ncc(-c3ccccc3)o2)CCN1 | 238109 | [O][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][N][Ring2][Ring1][Branch1] | O=C1CN4CCN1.c15ncc6o1.c16ccccc1.C4(=O)CC5 |
COC(=O)CSc1nnc(C2(C)COc3ccccc3O2)n1C | 1518038 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][Ring1][S][C] | C17(C)COc2ccccc2O1.c16nnc7n1C.C4(=O)C5.CO4.S56 |
COC(=O)c1ccccc1CN1CCOCC1C1CC1 | 1446493 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14ccccc15.N13CCOCC16.C24=O.C16CC1.CO2.C35 |
CCC(NC(=O)c1ccc(C#N)cc1)c1ccccc1OC(F)F | 419575 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c15ccc(C#N)cc1.c16ccccc13.CCC46.O3C(F)F.C25=O.N24 |
CC(OCc1ccccc1)C(=O)N1CCOCC1C1CC1 | 1369618 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N12CCOCC16.c15ccccc1.CC3C2=O.C16CC1.O34.C45 |
Cc1ccc(C2CCCN2S(=O)(=O)N2CC3CC=CCC3C2)o1 | 1210984 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][O][Ring2][Ring1][=Branch1] | C14CCCN1S(=O)(=O)N1CC2CC=CCC2C1.Cc1ccc4o1 |
CCCCNC(=O)c1ccc(-c2ccc(F)c(F)c2)nc1N | 1710411 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Ring1][=C][N] | c15ccc6nc1N.c16ccc(F)c(F)c1.CCCC4.C35=O.N34 |
Cc1cnc(NC(=O)N2CCN(c3ncccc3C#N)CC2)s1 | 1102654 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c17ncccc1C#N.N15CCN7CC1.Cc1cnc6s1.C45=O.N46 |
Cc1ccc(Br)cc1NC(=O)N1CCCC1CC(C)O | 1340911 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][O] | Cc1ccc(Br)cc14.N13CCCC15.C5C(C)O.C23=O.N24 |
CCc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1 | 1846613 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][C][=C][Ring1][P] | N13C(=O)C(C)CS1(=O)=O.c14ccc5cc1.C5C3.CC4 |
COc1ccccc1S(=O)(=O)Cc1ccccc1 | 888045 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc1S(=O)(=O)C3.c13ccccc1.CO2 |
CC(C)CCC(=O)Oc1cccc(-n2cccn2)c1 | 1183356 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | CC(C)CCC3=O.c14cccc5c1.n15cccn1.O34 |
CC(C)N(C(=O)c1ccc(Cl)cn1)C1CCC1 | 1185372 | [C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] | c15ccc(Cl)cn1.C14CCC1.CC3C.N234.C25=O |
Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1cccs1 | 73065 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc4c(C)n15.c17ncccn1.c16cccs1.C4(=O)C3.S37.C56 |
COC(=O)c1cccc(NC(=O)NC(C)c2nnc3ccccn23)c1 | 1718128 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c1%10nnc2ccccn12.c19cccc8c1.C49=O.C56=O.C7%10C.CO4.N58.N67 |
Cc1ccc(C)c(CC(=O)Nc2cc(Br)c[nH]c2=O)c1 | 1717080 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c5c1.c14cc(Br)c[nH]c1=O.C5C3=O.N34 |
O=C(Nc1ccc(-n2cncn2)nc1)c1c(F)cccc1F | 436567 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c14ccc6nc1.n16cncn1.O=C35.N34 |
CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 | 5265 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c16nnc2n1CCCCC2.c15ccc6cc1.CCC4=O.N45 |
CN(CCC#N)C(=O)c1cccnc1Sc1ccccc1 | 1851011 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccnc15.c16ccccc1.C3CC#N.CN23.C24=O.S56 |
Cc1ccc(C(CNC(=O)N(C)CC2CCC2)N2CCOCC2)o1 | 1341253 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | Cc1ccc8o1.N15CCOCC1.C58C6.C19CCC1.C34=O.N47C.N36.C79 |
CNC(=O)NCC(=O)N(C)c1ccc(Oc2ccccc2)cc1 | 1336736 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c19ccc6cc1.c17ccccc1.C8C5=O.C34=O.N59C.CN3.N48.O67 |
CCOC(=O)CCC(C)NC(=O)c1cccc(Cl)c1 | 1353663 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C2(=O)CCC5C.c16cccc(Cl)c1.C36=O.CC4.O24.N35 |
COc1ccc(OC)c2c1CCNC2c1nccs1 | 1268021 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] | c13ccc4c2c1CCNC2c1nccs1.CO3.O4C |
CC1CN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)CC(C)O1 | 110580 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | n15cnc2ccc(Cl)cc2c1=O.CC1CN4CC(C)O1.C4(=O)C5 |
O=C(C1CCOCC1)N1CCc2sccc2C1c1ccccc1 | 386015 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2sccc2C1c1ccccc1.C14CCOCC1.O=C34 |
CCN1CC2(CCCN(C(=O)c3cnc(C4CC4)nc3)C2)CCC1=O | 1033330 | [C][C][N][C][C][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C][Ring1][P][C][C][C][Ring2][Ring1][=Branch1][=O] | N17CC2(CCCN5C2)CCC1=O.c16cnc8nc1.C56=O.C18CC1.CC7 |
O=C(CSc1nnnn1Cc1ccco1)c1cc(F)ccc1F | 346912 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13cc(F)ccc1F.c16nnnn14.c15ccco1.O=C3C2.S26.C45 |
O=C(COC(=O)c1cc2ccccc2s1)NCC1CCCO1 | 155803 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C][C][O][Ring1][Branch1] | c17cc2ccccc2s1.C18CCCO1.O=C4C5.C37=O.O35.N46.C68 |
Cc1cc(N(C)C(=O)Cc2ccc[nH]2)ccc1Br | 1376875 | [C][C][=C][C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][S][Br] | Cc1cc4ccc1Br.c15ccc[nH]1.C3(=O)C5.N34C |
O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(O)cc1 | 299211 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16ccccc17.c15ccc(O)cc1.O=C3C4.C7(F)(F)F.C26=O.O24.N35 |
Cc1cnn(C2CN(Cc3nc4ccccc4nc3C)C2)c1 | 1697330 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][Ring1][S][C][=Ring2][Ring1][Branch1] | c16nc2ccccc2nc1C.Cc1cnn7c1.C17CN5C1.C56 |
CCNC(=O)C1CCN(c2cnc3ccccc3n2)CC1 | 389718 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S] | c16cnc2ccccc2n1.C17CCN6CC1.C47=O.CC5.N45 |
Nc1ccc2nnc(SCC(=O)N3CCCc4ccccc43)n2c1 | 311232 | [N][C][C][=C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Nc1ccc2nnc7n2c1.N15CCCc2ccccc21.C6C5=O.S67 |
O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccon1 | 215105 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][O][N][=Ring1][Branch1] | c17ccc8cc1.n18cnnn1.c16ccon1.O=C4C5.C37=O.O35.N46 |
CCN(CC1CCOC1)C(=O)c1cc(S(=O)(=O)NC)ccc1C | 648324 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Ring1][O][C] | c16cc(S5(=O)=O)ccc1C.C17CCOC1.N234.C26=O.CC3.C47.N5C |
NC(=O)C1CCCN(C(=O)CCn2ccccc2=O)C1 | 1096329 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][P] | C14CCCN3C1.n15ccccc1=O.C3(=O)CC5.NC4=O |
CC(C)(C)OC(=O)N1CCCC1c1nc2ncc(F)cc2[nH]1 | 970818 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16nc2ncc(F)cc2[nH]1.N14CCCC16.CC5(C)C.C34=O.O35 |
CSc1ccc(CC(=O)Nc2c3c(nn2C)CCC3)cc1 | 506315 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15c2c(nn1C)CCC2.c17ccc6cc1.C6C4=O.CS7.N45 |
CN(C)C(=O)c1cccc(C2CCCN(S(C)(=O)=O)C2)n1 | 1026196 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=N][Ring1][S] | c15cccc6n1.C16CCCN4C1.S4(C)(=O)=O.CN3C.C35=O |
Cc1csc(NC(=O)c2ccc(-c3cnn(C)c3)cc2)n1 | 430109 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | c16ccc7cc1.Cc1csc5n1.c17cnn(C)c1.C46=O.N45 |
Cc1ccc(CC2COCCC2S(N)(=O)=O)cc1 | 1450037 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][O][C][C][C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][P] | C13COCCC1S(N)(=O)=O.Cc1ccc4cc1.C34 |
O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCCC1 | 66651 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][N][C][C][C][C][C][Ring1][Branch1] | n16cnc2c(oc3ccccc32)c1=O.C15CCCC1.O=C4C6.N45 |
CC(C)C(C)N(C(=O)NCc1nnc2ccccn12)C1CC1 | 1291141 | [C][C][Branch1][C][C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c18nnc2ccccn12.CC(C)C5C.N357.C34=O.C17CC1.N46.C68 |
O=C(CC12CC3CC(CC(O)(C3)C1)C2)NCc1cn2ccsc2n1 | 1275018 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | C127CC3CC(C1)CC(O)(C3)C2.c16cn2ccsc2n1.O=C4C7.N45.C56 |
Cc1cc2ccccc2n1CC(=O)NC1CCC(C)CC1 | 284706 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1cc2ccccc2n15.C14CCC(C)CC1.C5C3=O.N34 |
CC1CCCN(C(=O)CCNS(=O)(=O)c2cccc(F)c2F)C1 | 1848541 | [C][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1cccc(F)c1F.CC1CCCN3C1.C3(=O)CC4.N45 |
CCc1cnccc1C(=O)Nc1ccc(OCC2CCOC2)cc1 | 1538566 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=N] | c19cnccc17.c16ccc5cc1.C18CCOC1.C37=O.CC9.N36.O45.C48 |
CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1 | 1722348 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c16cc5n(C)n1.c17ccc(F)cc1.C47CO.CC6C.C35=O.N34 |
Cc1ccc(SCC(=O)N2CCNC(=O)C2)nc1 | 1170395 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][Ring1][P] | Cc1ccc5nc1.N13CCNC(=O)C1.C4C3=O.S45 |
Cc1ccccc1NC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1 | 176232 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring1][O] | c16nc(O)c5c(=O)[nH]1.Cc1ccccc14.C2(=O)C3.C5(C)C.N24.S36 |
Cc1noc(OCC(=O)N2CCc3ccccc32)n1 | 958281 | [C][C][=N][O][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][C] | N14CCc2ccccc21.Cc1noc6n1.C5C4=O.O56 |
O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1 | 53160 | [O][=C][Branch1][P][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][O][Ring1][Branch1] | c14ccc(Cl)cc1Cl.O=C2CCC3.C16CCCO1.O34.N25.C56 |
CCC1CCCC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1 | 1164006 | [C][C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][Ring2][Ring1][Ring1] | C18CCCC6C1.c15nnc7s1.C7(F)(F)F.C34=O.CC8.N36.N45 |
CN1CCOC(CNCc2ccc(C#N)cc2F)C1 | 1089717 | [C][N][C][C][O][C][Branch1][P][C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][C] | c16ccc(C#N)cc1F.CN1CCOC5C1.C35.N34.C46 |
Cc1cccc(Cc2n[nH]c(CC(=O)NCc3ccccc3)n2)c1 | 872119 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=N][NH1][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.c16n[nH]c7n1.c19ccccc1.C7C4=O.C68.N45.C59 |
Cc1ccc(CCNC(=O)NCC2(c3ccc(F)cc3F)CC2)cn1 | 1915069 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=N][Ring2][Ring1][Branch2] | c1%10ccc(F)cc1F.Cc1ccc9cn1.C18%10CC1.C9C6.C45=O.N46.N57.C78 |
CC(=O)N1CCN(C(=O)COc2ccc(C(C)C)c(C)c2)CC1 | 710419 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c16ccc7c(C)c1.N13CCN4CC1.C4(=O)C5.CC3=O.C7(C)C.O56 |
O=C(CC1C(=O)Nc2ccccc21)c1ccc(Cl)cc1 | 41093 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C3CC1C(=O)Nc2ccccc21.c13ccc(Cl)cc1 |
COC(=O)C(C)(C)NC(=O)CC(NC(C)=O)c1ccc(C)cc1 | 1624933 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C2(=O)C5(C)C.C3(=O)CC67.C4(C)=O.CO2.N35.N46 |
COc1ccc(Oc2ccc(CNS(C)(=O)=O)cn2)cc1 | 767447 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.c13ccc8cn1.S7(C)(=O)=O.CO4.O35.C68.N67 |
CC(C#N)(NC(=O)CSc1ncc2ccccn12)C1CC1 | 1802585 | [C][C][Branch1][Ring1][C][#N][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ncc2ccccn12.CC46C#N.C3(=O)C5.C16CC1.N34.S57 |
O=C(Nc1ccccn1)N1CCCC1CCc1ccccc1 | 911075 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccn1.N13CCCC15.c16ccccc1.O=C23.C5C6.N24 |
COC1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 | 593908 | [C][O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P] | S4(=O)(=O)c1cc(F)cc(F)c1.C13CCN4CC1.CO3 |
CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C)on2)c1C | 162034 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][S][C] | c16c(C)[nH]c5c1C.c17cc(C)on1.CC6=O.C35=O.O34.C47 |
CCOC(=O)C(C)NS(=O)(=O)c1ccc(F)cc1F | 698887 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S5(=O)(=O)c1ccc(F)cc1F.C2(=O)C4C.CC3.O23.N45 |
COCCn1c(S(=O)(=O)Cc2ccon2)nc(C)c1C | 1168976 | [C][O][C][C][N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][#C][C] | n14c(S(=O)(=O)C5)nc(C)c1C.c15ccon1.C3C4.CO3 |
Cc1cc(N(C)Cc2cccnc2)n2c(nc3ccccc32)c1C#N | 441900 | [C][C][C][=C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][=Branch1][C][#N] | Cc1cc5n2c(nc3ccccc32)c1C#N.c16cccnc1.N45C.C46 |
CC(C)CCNC(=O)CCn1ncc2ccccc21 | 540477 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15ncc2ccccc21.CC(C)CC4.C3(=O)CC5.N34 |
COCCCNC(=O)NC1CCOc2ccccc21 | 633796 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCOc2ccccc21.C5CC6.C34=O.CO5.N36 |
O=c1c2ccsc2ncn1CCN1CCOCC1 | 430473 | [O][=C][C][C][=C][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1] | O=c1c2ccsc2ncn14.N13CCOCC1.C4C3 |
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