SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
N#Cc1ccc(CN2CCN(C(=O)N3CCOCC3)CC2)cc1 | 1625745 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc7cc1.N16CCN4CC1.N15CCOCC1.C45=O.C67 |
O=C(NCCc1ccco1)c1c(O)cc(F)cc1F | 691436 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14c(O)cc(F)cc1F.c15ccco1.O=C24.C3C5.N23 |
Cc1ccc(CNC(=O)c2cnc(N3CCOCC3)nc2C)cc1 | 1622999 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][C][=C][Ring2][Ring1][#Branch1] | c17cnc6nc1C.Cc1ccc8cc1.N16CCOCC1.C47=O.C58.N45 |
CC(C)CNC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 | 133128 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc1S4(=O)=O.N14CCCCC1.CC(C)C3.C25=O.N23 |
Cc1nn(C)c2sc(C(=O)OCCCc3ccncc3)cc12 | 748739 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2sc6cc12.c17ccncc1.C5CC7.C46=O.O45 |
Cn1cc(CCNC(=O)c2ccc(N3CCOCC3)nc2)cn1 | 575633 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c17ccc6nc1.Cn1cc8cn1.N16CCOCC1.C8C5.C47=O.N45 |
CC(C)N(C(=O)c1cccc(-n2cnnn2)c1)c1ccccc1 | 821722 | [C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc7c1.c15ccccc1.n17cnnn1.CC4C.N345.C36=O |
O=C(c1ccc(C(F)(F)F)cc1)N1CCCCCC1 | 620560 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | c13ccc4cc1.N12CCCCCC1.C4(F)(F)F.O=C23 |
Cc1csc(S(=O)(=O)CC(=O)NCC(C)C)n1 | 672639 | [C][C][=C][S][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][Ring1][S] | Cc1csc(S(=O)(=O)CC2=O)n1.C3C(C)C.N23 |
c1ccc(CCCc2noc(C3CC4CCC3O4)n2)cc1 | 1876215 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][=N][O][C][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C17CC2CCC1O2.c1ccc6cc1.c15noc7n1.C6CC5 |
Cc1cc(C)n(CCC(=O)N2CCN(C)CC2)n1 | 440647 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=Ring1][P] | Cc1cc(C)n4n1.N13CCN(C)CC1.C4CC3=O |
O=C(c1ccccc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 | 911850 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] | N14CCN5CC1.c15cc7ncn1.c16ccccc1.n17cccn1.O=C46 |
Cc1cccc(NC(=O)COC(=O)c2ccc(N)cc2)c1 | 120631 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.c17ccc(N)cc1.C4(=O)C5.C37=O.N46.O35 |
O=C(Cc1cccnc1)NC1(c2ccc(F)cc2F)CCOCC1 | 1360332 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c16ccc(F)cc1F.C146CCOCC1.c15cccnc1.O=C3C5.N34 |
Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1 | 622432 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | C3(=O)CS(=O)(=O)c1ccc(F)cc1.Cc1ccc(C)c4c1.N34 |
NC(=O)c1cccc(NC(=O)CCn2ncc3c(Cl)cccc32)c1 | 540920 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | n17ncc2c(Cl)cccc21.c16cccc5c1.C4(=O)CC7.NC6=O.N45 |
Cc1nc(CC(=O)NCC2CCC(C)(C)CC2)cs1 | 1911048 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=C][S][Ring2][Ring1][C] | C16CCC(C)(C)CC1.Cc1nc5cs1.C5C3=O.N34.C46 |
O=C(Nc1ccccc1F)c1nn(-c2ccc(F)cc2)ccc1=O | 116613 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c15nn6ccc1=O.c14ccccc1F.c16ccc(F)cc1.O=C35.N34 |
Cn1c(N)c(C(=O)NC2CCCCCC2)c(=O)c2ccccc21 | 105337 | [C][N][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c(N)c5c(=O)c2ccccc21.C14CCCCCC1.C35=O.N34 |
Cc1cccc(CNC(=O)CNS(C)(=O)=O)n1 | 778930 | [C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][S] | Cc1cccc6n1.C2(=O)C4.S5(C)(=O)=O.C36.N23.N45 |
Nc1ccccc1C(=O)N1CCC(c2ccccc2)CC1 | 1773883 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | Nc1ccccc14.N13CCC5CC1.c15ccccc1.C34=O |
CNS(=O)(=O)c1ccccc1Nc1cc(N)ccc1Cl | 501945 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | S2(=O)(=O)c1ccccc13.c14cc(N)ccc1Cl.CN2.N34 |
CCC(CC)C(=O)Nc1cccc(-c2nc[nH]n2)c1 | 1702691 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] | CCC(CC)C3=O.c14cccc5c1.c15nc[nH]n1.N34 |
COc1ccc(C(NC(=O)c2cccn(C)c2=O)C2CC2)cc1 | 933522 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c16cccn(C)c1=O.c14ccc8cc1.C578.C36=O.C17CC1.CO4.N35 |
CCN(CC)C(=O)CCC(=O)NCc1cccc(C)n1 | 1296380 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | C2(=O)CCC3=O.c17cccc(C)n1.N245.CC4.C5C.N36.C67 |
COc1ccnc(N2CCC(c3c[nH]c4ncccc34)CC2)n1 | 1854679 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c17c[nH]c2ncccc12.c15ccnc6n1.N16CCC7CC1.CO5 |
Cn1nc(Cn2cccc2)c2c1CN(S(C)(=O)=O)C2 | 1927503 | [C][N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] | Cn1nc5c2c1CN3C2.n14cccc1.S3(C)(=O)=O.C45 |
CCC(=O)Nc1cccc(C(=O)NC(C)c2nc3ccccc3[nH]2)c1 | 1656126 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c19nc2ccccc2[nH]1.c17cccc8c1.CCC4=O.C58=O.C69C.N47.N56 |
COC1CCCC(OC(=O)c2cccc3c2ccn3C)C1 | 1173147 | [C][O][C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | c17cccc2c1ccn2C.C15CCCC6C1.C47=O.CO5.O46 |
COc1ccccc1CN(C)C(=O)CNc1ccc(C(N)=O)cc1 | 1201596 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13ccccc18.c16ccc7cc1.C2(=O)C5.N24C.C7(N)=O.CO3.C48.N56 |
O=c1c2cccnc2ncn1Cc1ccc(OC(F)F)cc1 | 1693618 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | O=c1c2cccnc2ncn14.c15ccc3cc1.O3C(F)F.C45 |
COc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1 | 1763090 | [C][O][C][=C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2cc(S6(=O)=O)ccc2c1.C17CCCO1.CO4.N56.C57 |
COc1ccc(CNC(=O)N2CCN(c3ncccn3)CC2)cc1 | 293372 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.N15CCN8CC1.c18ncccn1.C45=O.CO6.C79.N47 |
Cc1nc(CCNC(=O)c2ccc(OCC(F)F)nc2)sc1C | 1738671 | [C][C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc8sc1C.c17ccc5nc1.C4C(F)F.C8C6.C37=O.N36.O45 |
O=S(=O)(N1CCCCC1)N(CCO)Cc1ccccc1 | 13567 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(N23)N1CCCCC1.c14ccccc1.C2CO.C34 |
CCC(NC(=O)c1c(C)cc(C)cc1C)C(=O)N1CCOCC1 | 1395183 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15c(C)cc(C)cc1C.CCC4C3=O.N13CCOCC1.C25=O.N24 |
COC(=O)c1ccc(OC(=O)c2cnn(C)c2C)cc1 | 262142 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Ring1][S] | c16ccc5cc1.c17cnn(C)c1C.C36=O.C47=O.CO3.O45 |
CCCCN(C)C(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1 | 1003663 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C] | C16CC(=O)N7C1.c18ccc4cc1.CCCC5.N35C.C36=O.C78.O4C |
Cc1cccc(C(=O)NC(C)C(=O)NCc2ccccn2)c1 | 1235054 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c18ccccn1.C5(C)C4=O.C37=O.N35.N46.C68 |
Cc1nnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)s1 | 1764024 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1.Cc1nnc6s1.C3(=O)C4(C)C.N36.O45 |
CN(CC(=O)N1CCC2(CCCCCC2)C1)S(C)(=O)=O | 1076650 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | N13CCC2(CCCCCC2)C1.C4C3=O.S5(C)(=O)=O.CN45 |
CN(C)C(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1 | 982611 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | c16cc2c(s1)CCCC2.C17CCN5CC1.CN4C.C47=O.C56=O |
Cn1cnc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 | 102182 | [C][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1cnc2cc7ccc21.c16ccc(Cl)cc1.C4(=O)C5.N47.O56 |
O=C(NC1CC1)c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1 | 860880 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15nnn6c17.c16ccc(Cl)cc1.c17cccnc1.O=C35.C14CC1.N34 |
COc1ccc(NC(=O)c2cc(C(N)=O)cn2C)c(OC)c1 | 1292625 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc6c5c1.c17cc8cn1C.C37=O.C8(N)=O.CO4.N36.O5C |
CCn1cc(NC(C)c2csc(C)n2)ccc1=O | 493769 | [C][C][N][C][=C][Branch1][S][N][C][Branch1][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n15cc4ccc1=O.c16csc(C)n1.C36C.CC5.N34 |
Cc1nc2c(C(=O)c3ccccc3)cccc2n1C | 1112002 | [C][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][N][Ring1][P][C] | Cc1nc2c4cccc2n1C.c15ccccc1.C45=O |
O=C(Nc1cccc(F)c1)c1cccc(-n2ccnc2)c1F | 1881069 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][F] | c15cccc6c1F.c14cccc(F)c1.n16ccnc1.O=C35.N34 |
COc1cc(Nc2ncc(N)cc2C)cc(OC)c1 | 733354 | [C][O][C][=C][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13cc4cc6c1.c15ncc(N)cc1C.CO3.N56.O4C |
N#Cc1ccc(OC(F)F)c(NC(=O)CCC2CCCO2)c1 | 1111530 | [N][#C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | N#Cc1ccc4c5c1.C3(=O)CC6.C16CCCO1.O4C(F)F.N35 |
Cc1cccc(OCC(=O)OCc2cc(=O)n3cc(C)sc3n2)c1 | 345431 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][#Branch1] | c18cc(=O)n2cc(C)sc2n1.Cc1cccc7c1.C5C4=O.O57.O46.C68 |
COc1ccc(OC)c(C(=O)N2CCCCC2Cn2cccn2)c1 | 989896 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c14ccc5c6c1.N13CCCCC18.n17cccn1.C36=O.CO4.O5C.C78 |
COc1ncnc2c1CN(Cc1cnc(C3CCCC3)s1)CC2 | 1436693 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][P] | c14ncnc2c1CN5CC2.c16cnc7s1.C17CCCC1.CO4.C56 |
Cc1nnsc1C(=O)NCCC(O)c1ccco1 | 1145285 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | Cc1nnsc14.C3CC5O.c15ccco1.C24=O.N23 |
Cc1noc(C)c1C(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)O2 | 835997 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][#Branch2] | c14ccc2c(c1)N(C)C(=O)C(C)O2.Cc1noc(C)c15.C35=O.N34 |
O=C(NCC(=O)N1CCOCC1)c1ccc(-c2ccccc2)cc1 | 926740 | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc7cc1.N14CCOCC1.c17ccccc1.C5C4=O.O=C36.N35 |
COCCC1COC2(CCN(C(=O)CC3CCCC3)C2)C1 | 1497573 | [C][O][C][C][C][C][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring1][P] | C16COC2(CCN4C2)C1.C17CCCC1.C4(=O)C7.C5C6.CO5 |
Cc1cc(N)c2onc(CC(=O)Nc3cccnc3)c2c1 | 1140606 | [C][C][=C][C][Branch1][C][N][=C][O][N][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | Cc1cc(N)c2onc6c2c1.c15cccnc1.C6C4=O.N45 |
COc1ccc(OCC(=O)Nc2ccccc2)cc1 | 22154 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc6cc1.c17ccccc1.C4C3=O.CO5.O46.N37 |
COc1ccc(NC(C)=O)cc1NC(=O)COc1ccccc1C | 79210 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccc7cc18.c16ccccc1C.C3(=O)C4.C2(C)=O.CO5.N27.N38.O46 |
COC(=O)CC(c1cnn(C(C)C)c1)c1oc(C)cc(=O)c1O | 1748093 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][O] | c14oc(C)cc(=O)c1O.C2(=O)CC45.c15cnn3c1.C3(C)C.CO2 |
CCC1CCCCC1NC(=O)Nc1ccn(CCCOC)n1 | 1158655 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch1][C][C][C][O][C][N][=Ring1][#Branch2] | C18CCCCC16.c15ccn7n1.C7CC4.C23=O.CC8.N26.N35.O4C |
Cc1cc(C(=O)N=c2[nH]c3cc(Cl)ccc3n2C)no1 | 1853790 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=N][O][Ring2][Ring1][Ring1] | C4(=O)N=c1[nH]c2cc(Cl)ccc2n1C.Cc1cc4no1 |
O=C(CC1OCCc2sccc21)N1CCCCC1Cn1cccn1 | 957040 | [O][=C][Branch1][#C][C][C][O][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | O=C3CC1OCCc2sccc21.N13CCCCC15.n14cccn1.C45 |
CNC(=O)c1ccc(NC(=O)c2cc3ccc(F)cc3n2C)cc1 | 544403 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | c17cc2ccc(F)cc2n1C.c18ccc6cc1.C48=O.C57=O.CN4.N56 |
NC(=O)CC1CCCN(C(=O)c2c[nH]nc2-c2ccccc2F)C1 | 1302807 | [N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2] | C15CCCN3C1.c16ccccc1F.c14c[nH]nc16.NC(=O)C5.C34=O |
CN(CC(=O)Nc1ccc(Cl)cn1)S(C)(=O)=O | 1653133 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)cn1.C3C2=O.S4(C)(=O)=O.CN34.N25 |
Cc1cccc(OC2CN(c3nc(C)nc4onc(C)c34)C2)c1 | 1157251 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][C][N][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c17nc(C)nc2onc(C)c12.Cc1cccc6c1.C15CN7C1.O56 |
CCc1ccc(C(=O)Nc2nc3ccc(N)cc3s2)cc1 | 314585 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15nc2ccc(N)cc2s1.c17ccc6cc1.C46=O.CC7.N45 |
Cc1ccc(NC(=O)CSc2nn3cnnc3s2)cc1 | 453207 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17nn2cnnc2s1.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
CCCc1nnc(NCc2cn(-c3ccc(F)c(Cl)c3)nn2)o1 | 1756111 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=N][Ring1][=N][O][Ring2][Ring1][Ring2] | c18ccc(F)c(Cl)c1.c16nnc5o1.c17cn8nn1.CCC6.N45.C47 |
O=C(NCCCn1cncn1)c1cc(F)cc(Br)c1 | 623236 | [O][=C][Branch1][N][N][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cc(F)cc(Br)c1.n15cncn1.C3CC5.O=C24.N23 |
O=C(CSc1nnc(C2CC2)o1)c1c[nH]c2ccccc12 | 200618 | [O][=C][Branch1][P][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c14c[nH]c2ccccc12.c15nnc6o1.O=C4C3.C16CC1.S35 |
O=C1CCc2c(OCCc3cccnc3)cccc21 | 851594 | [O][=C][C][C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | O=C1CCc2c5cccc21.c16cccnc1.C4C6.O45 |
CCc1n[nH]c(C2CN(C(=O)c3cnc(C)cn3)CCO2)n1 | 1269638 | [C][C][C][=N][NH1][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C17CN4CCO1.c15cnc(C)cn1.c16n[nH]c7n1.C45=O.CC6 |
Cc1noc(CC2COCC3CN(C(=O)c4cccn4C)CC23)n1 | 1492259 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][P][Ring1][=N][=N][Ring2][Ring1][#Branch1] | C18COCC2CN5CC12.Cc1noc7n1.c16cccn1C.C56=O.C78 |
CCCN(C)C(=O)Nc1ccc(C#N)cc1C(F)(F)F | 1661904 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15ccc(C#N)cc16.C6(F)(F)F.CCC4.N24C.C23=O.N35 |
O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[nH]1 | 1770498 | [O][=C][NH1][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | O=c1[nH]c2ccc(S4(=O)=O)cc2[nH]1.c15cccc(Cl)c1.N45 |
Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 | 418856 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1ccc(Cl)cc1S2(=O)=O.c13ccc4cc1.C4(N)=O.N23 |
CCOC(=O)c1c(C)csc1NC(=O)c1ccc(NC(C)=O)cc1 | 1186522 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c18c(C)csc16.c19ccc7cc1.C28=O.C39=O.C4(C)=O.CC5.O25.N36.N47 |
CCC(CC)CN(CC)C(=O)Nc1cnccc1C | 1322484 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C] | c16cnccc1C.CCC(C4)CC.N245.C23=O.C5C.N36 |
CCCNC(=O)CCC(=O)N1CC2CCCN2c2ccccc21 | 339827 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N14CC2CCCN2c2ccccc21.C3(=O)CCC4=O.CCC5.N35 |
Cc1nn(C)cc1CCC(=O)Nc1nc2ccc(Cl)cc2s1 | 1205187 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(Cl)cc2s1.Cc1nn(C)cc15.C5CC3=O.N34 |
CCNC(=O)C1CCCN1c1nn2c(=O)cc(C)nc2s1 | 342387 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][S][Ring1][O] | c15nn2c(=O)cc(C)nc2s1.C16CCCN15.C36=O.CC4.N34 |
CNS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(C)C2CC2)cc1 | 1807206 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | S4(=O)(=O)c1ccc(S5(=O)=O)cc1.N35C.C36C.C16CC1.CN4 |
CSc1nnc2c(S(=O)(=O)N3CCOCC3)cccn12 | 46975 | [C][S][C][=N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][N][Ring2][Ring1][C][Ring1][#C] | c15nnc2c(S4(=O)=O)cccn12.N14CCOCC1.CS5 |
CCC(C)(O)CNC(=O)Nc1cccc(Br)c1COC | 899553 | [C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][O][C] | c16cccc(Br)c17.CCC(C)(O)C5.C23=O.N25.N36.C47.O4C |
Cc1cccc(C)c1NC(=O)NCC1CC=CCC1 | 1835099 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1] | Cc1cccc(C)c15.C16CC=CCC1.C23=O.N25.N34.C46 |
CCC(C)N(C)C(=O)C(C)NS(=O)(=O)c1cnn(C)c1 | 1297860 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.C2(=O)C4C.CCC3C.N23C.N45 |
CC1CCCCC1OCC(=O)N1CCC(OC2CCCC2)CC1 | 1895148 | [C][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][N] | CC1CCCCC15.N13CCC6CC1.C17CCCC1.C4C3=O.O45.O67 |
CCOc1ccc(NC(=O)NC(C)CC(N)=O)cc1Cl | 1020595 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][S][Cl] | c15ccc7cc1Cl.C6(C)CC(N)=O.C23=O.CC4.O45.N27.N36 |
COC(=O)C1CCCn2nc(C3CCCCC3)nc21 | 1255272 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][O][Ring1][#C] | C4(=O)C1CCCn2nc5nc21.C15CCCCC1.CO4 |
CC(C)N(C(=O)CSc1ccc(C#N)cc1)C1CCC1 | 1891571 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][C][Ring1][Ring2] | c16ccc(C#N)cc1.C2(=O)C4.C15CCC1.CC3C.N235.S46 |
O=C(CC1CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 | 1759204 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)OCC(=O)N2.C15CCCCC1.O=C3C5.N34 |
Nc1ccnc(C(=O)Nc2ccc3c(c2)OCCO3)c1 | 721873 | [N][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCCO2.Nc1ccnc6c1.C46=O.N45 |
CC(C)(C)OC(=O)N1CCC(C[S+]([O-])c2nccs2)CC1 | 1745818 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][S+1][Branch1][C][O-1][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | C6[S+]([O-])c1nccs1.N14CCC6CC1.CC5(C)C.C34=O.O35 |
N#CCn1ccc(NC(=O)CNC(=O)c2cccs2)n1 | 1014700 | [N][#C][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | n18ccc6n1.c17cccs1.C3(=O)C5.N#CC8.C47=O.N36.N45 |
O=C(Cc1nc(-c2ccccc2)cs1)NCc1ccccc1 | 266565 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc7cs1.c17ccccc1.c16ccccc1.O=C3C5.N34.C46 |
CCN(CC(=O)NC(C)(C)C)C(=O)c1c[nH]c2cccc(F)c12 | 1381457 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c18c[nH]c2cccc(F)c12.C6C3=O.C7(C)(C)C.N456.C48=O.CC5.N37 |
Cc1noc(C)c1C(C)NC(=O)Nc1ccc2c(c1)COC2 | 1426450 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.Cc1noc(C)c17.C57C.C34=O.N35.N46 |
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