SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCC1CC2C=CC1C2)C(c1ccccc1)n1cnnn1 | 1032170 | [O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | C16CC2C=CC1C2.c17ccccc1.O=C3C57.n15cnnn1.N34.C46 |
O=C(NCCCc1nc2ccccc2s1)Nc1ccncc1 | 1217289 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17nc2ccccc2s1.c16ccncc1.C5CC7.O=C34.N35.N46 |
CC(C)CCS(=O)(=O)NCC(C)(C)c1ccncc1 | 1428448 | [C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CC(C)CCS3(=O)=O.c14ccncc1.C2C4(C)C.N23 |
Cc1ccc(NC(=O)c2snc(-c3ccccc3)c2N)nc1 | 1142395 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][N][=C][Ring2][Ring1][Branch1] | Cc1ccc5nc1.c16snc7c1N.c17ccccc1.C46=O.N45 |
CCOc1ccccc1NC(=O)CN1CCOCC1 | 1796465 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc16.N15CCOCC1.C2(=O)C5.CC3.O34.N26 |
CC(C)CCNC(=O)c1cccc(Oc2cnccn2)c1 | 1184219 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc5c1.c14cnccn1.CC(C)CC6.C37=O.N36.O45 |
Cc1n[nH]cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1 | 1639992 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc5cc1.Cc1n[nH]cc14.C5(C)(C)C.C24.N23 |
CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2)cn1C | 141609 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][N][Ring1][S][C] | c17cc(S5(=O)=O)cn1C.c16ccc(C)cc1.C37=O.CC4.O34.N56 |
O=C1CCCCC1Oc1ccccc1Br | 979926 | [O][=C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | O=C1CCCCC12.c13ccccc1Br.O23 |
COc1cccnc1NC(=O)CCc1nc(-c2cccnc2)no1 | 803198 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14cccnc15.c16nc7no1.c17cccnc1.C3(=O)CC6.CO4.N35 |
CC(C)OC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O | 522672 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n15nc6ccc1=O.c16ccc(F)cc1.C3(=O)C5.CC4C.O34 |
CCC(Oc1ccccc1OC)C(=O)NCc1ccccc1 | 175349 | [C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.CCC3C2=O.c17ccccc1.O34.O5C.N26.C67 |
Cc1cc(NC(=O)CCc2ccccn2)ccc1Br | 694932 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][Br] | Cc1cc4ccc1Br.c15ccccn1.C3(=O)CC5.N34 |
Cc1cc(Cl)ccc1NC(=O)N1CCn2c(nn(C)c2=O)C1 | 1319504 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N14CCn2c(nn(C)c2=O)C1.Cc1cc(Cl)ccc15.C34=O.N35 |
CCCCS(=O)(=O)N1CCC(C(=O)Nc2cc(C)ccn2)CC1 | 644008 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | CCCCS4(=O)=O.N14CCC6CC1.c15cc(C)ccn1.C36=O.N35 |
O=C(NC1CCN(c2c(F)cccc2F)C1)c1n[nH]c(=O)[nH]1 | 1311898 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c14c(F)cccc1F.C15CCN4C1.c16n[nH]c(=O)[nH]1.O=C36.N35 |
CCOC(CC)C(=O)Nc1ccc(C(=O)NC(C)C)cc1 | 780835 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | c17ccc8cc1.C5(CC)C2=O.C38=O.C6(C)C.CC4.O45.N27.N36 |
CCOC(=O)CNC(=O)N1CCCC1c1cccs1 | 282519 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | N14CCCC17.c17cccs1.C2(=O)C6.C34=O.CC5.O25.N36 |
COc1ccccc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O | 1521223 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][#Branch2][=O] | n16nc7n(C)c1=O.c13ccccc15.C7(F)(F)F.C25=O.C4C6.CO3.N24 |
CC1CCC2C(CCCN2C(=O)C2CC(=O)N(C(C)C)C2)C1 | 1860019 | [C][C][C][C][C][C][Branch2][Ring1][N][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring2][Ring1][Branch1] | CC1CCC2C(CCCN23)C1.C14CC(=O)N5C1.C34=O.C5(C)C |
O=C(NCC(O)c1cc(Cl)cc(Cl)c1)C1CC=CC1 | 1140374 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][=C][C][Ring1][Branch1] | c15cc(Cl)cc(Cl)c1.C14CC=CC1.C3C5O.O=C24.N23 |
CC(c1ccon1)N(C)C(=O)CCNC(=O)c1ccccc1F | 1842855 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c17ccon1.C2(=O)CC5.CC47.N24C.C36=O.N35 |
CC(C)(C)CC(=O)N1CCC(C(=O)NCC(F)(F)F)CC1 | 594016 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] | CC(C)(C)CC2=O.N12CCC5CC1.C4C(F)(F)F.C35=O.N34 |
CCC(NCc1csc2ccccc12)C(=O)OC | 1264244 | [C][C][C][Branch1][S][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c16csc2ccccc12.CCC4C3=O.N45.C56.O3C |
CC(C)OCCCNC(=O)C1CCCN1C(=O)C1CC1 | 965437 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | C17CCCN13.C5CC6.CC4C.C27=O.C38=O.C18CC1.O45.N26 |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2ccn(C)c2c1 | 1642716 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccn(C)c2c1.C3(=O)C5C7.c17ccccc1.C46=O.CO3.N45 |
Cc1ccc2cccc(NC(=O)c3cc(F)c(F)c(F)c3)c2n1 | 1194187 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc2cccc5c2n1.c16cc(F)c(F)c(F)c1.C46=O.N45 |
COc1cc(NC(C)=O)c(Cl)cc1C(=O)N1CCC(C)CC1 | 1599346 | [C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c14cc5c(Cl)cc16.N13CCC(C)CC1.C2(C)=O.C36=O.CO4.N25 |
COc1cc2c(cc1OC)CCN(S(C)(=O)=O)CC2 | 681478 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#C] | c13cc2c(cc14)CCN5CC2.S5(C)(=O)=O.CO3.O4C |
Cc1ccc2c(C(=O)Nc3cc(F)ccc3F)nccc2c1N | 1530786 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][N] | Cc1ccc2c6nccc2c1N.c15cc(F)ccc1F.C46=O.N45 |
CC(C)OC(=O)c1cc(N2CCCC2=O)ccc1Cl | 1358957 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c15cc6ccc1Cl.N16CCCC1=O.CC4C.C35=O.O34 |
CC(Nc1ncnc2c1Cc1ccccc1OC2)c1n[nH]c(=O)[nH]1 | 1569180 | [C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c14ncnc2c1Cc1ccccc1OC2.c15n[nH]c(=O)[nH]1.CC35.N34 |
Cc1ccc(CNC(=O)c2cccc(C#N)c2)n1C | 366680 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][P][C] | c15cccc(C#N)c1.Cc1ccc6n1C.C35=O.C46.N34 |
Cc1ccccc1NC(=O)c1cc2c([nH]c1=O)CCCC2=O | 406220 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O] | c15cc2c([nH]c1=O)CCCC2=O.Cc1ccccc14.C35=O.N34 |
CCN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCCOC)ccc21 | 781692 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Branch1] | CCN1C(=O)C(C)(C)c2cc(S5(=O)=O)ccc21.C4CC3.N45.O3C |
COc1ccccc1C(C)N(C)C(=O)c1cccc(C)c1 | 607171 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c13ccccc16.c15cccc(C)c1.C46C.N24C.C25=O.CO3 |
CC12CCC(C(=O)NCCSc3ncn[nH]3)(CC1O)C2(C)C | 920839 | [C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1][Branch1][=Branch1][C][C][Ring1][P][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC7(CC1O)C2(C)C.c18ncn[nH]1.C47=O.C5C6.N45.S68 |
Cc1ccc(CNC(=O)c2ccc(N)cc2Cl)cc1 | 301715 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C] | c15ccc(N)cc1Cl.Cc1ccc6cc1.C35=O.C46.N34 |
Cc1cccc(NC(=O)c2cc3c(nc2N)CCC3)c1 | 1141634 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c16cc2c(nc1N)CCC2.Cc1cccc5c1.C46=O.N45 |
Cc1nc(Cc2noc(-c3cccc(OCC(F)F)n3)n2)no1 | 1733448 | [C][C][=N][C][Branch2][Ring1][=N][C][C][=N][O][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][=N][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | c18cccc5n1.Cc1nc6no1.c17noc8n1.C4C(F)F.C67.O45 |
COC(=O)c1ccsc1NC(=O)c1cnc2ccccc2n1 | 510578 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16cnc2ccccc2n1.c17ccsc15.C37=O.C46=O.CO3.N45 |
Cc1cccc(NC(=O)CCNC(=O)C(C)CC2CCCCC2)n1 | 1700121 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cccc6n1.C4(=O)C(C)C7.C17CCCCC1.C3(=O)CC5.N36.N45 |
CCCn1c(C)cc(C)c(-c2nnc(NC(C)C)s2)c1=O | 1249402 | [C][C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Ring1][P][=O] | n15c(C)cc(C)c6c1=O.c16nnc4s1.CCC5.C3(C)C.N34 |
COc1ccc(C(=O)NCC(=O)NCCc2cc(C)cc(C)c2)cc1 | 1162939 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | c19cc(C)cc(C)c1.c15ccc8cc1.C6C4=O.C38=O.C7C9.CO5.N36.N47 |
COC1CCCN(C(=O)CNS(=O)(=O)c2ccc(F)c(C)c2)C1 | 312539 | [C][O][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1] | S6(=O)(=O)c1ccc(F)c(C)c1.C14CCCN3C1.C3(=O)C5.CO4.N56 |
O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)COC2 | 1408000 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c17cccs1.O=C3C5.C47=O.N45.N36 |
CCc1noc(CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)n1 | 333355 | [C][C][C][=N][O][C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.c18noc9n1.N456.C47=O.C6(C)C.CC8.C59 |
O=C(c1ccccc1O)N1CCN(Cc2cncs2)CC1 | 1416646 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][N] | c15ccccc1O.N13CCN4CC1.c16cncs1.O=C35.C46 |
Cc1cc(NC(=O)C(C)S(=O)(=O)c2ccc(F)cc2F)no1 | 602442 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][O][Ring2][Ring1][Branch1] | C3(=O)C(C)S(=O)(=O)c1ccc(F)cc1F.Cc1cc4no1.N34 |
Cc1cc(C2CCCN2S(=O)(=O)Cc2ccc(F)cc2)no1 | 596992 | [C][C][=C][C][Branch2][Ring1][O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch1] | c14ccc(F)cc1.Cc1cc5no1.C15CCCN13.S3(=O)(=O)C4 |
Cc1cc(C)n2c(CN3CCC(Nc4ccccc4)C3)cnc2n1 | 1436160 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2c8cnc2n1.N15CCC7C1.c16ccccc1.C58.N67 |
Cc1cccc(C(=O)NC(C)C(=O)Nc2nc3ccccc3[nH]2)c1 | 1602826 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c17nc2ccccc2[nH]1.Cc1cccc8c1.C6(C)C5=O.C48=O.N46.N57 |
O=C(CC1C=CCC1)Nc1cccc(C(=O)NC2CC2)c1 | 240167 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c15cccc7c1.C18C=CCC1.O=C3C8.C47=O.C16CC1.N35.N46 |
CCn1ccc(CN2CC(c3ccccc3)CC2=O)n1 | 1924449 | [C][C][N][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][=N][Ring2][Ring1][C] | N15CC7CC1=O.n14ccc6n1.c17ccccc1.CC4.C56 |
Cc1ccc(NC(=O)NCc2nncn2C2CC2)c(F)c1 | 1284133 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(F)c1.c17nncn18.C34=O.C18CC1.N36.N45.C57 |
COc1cccc(CC(=O)Nc2nc3cc4c(cc3s2)OCO4)c1 | 227529 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c17nc2cc3c(cc2s1)OCO3.c16cccc8c1.C8C5=O.CO6.N57 |
CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 | 293838 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc(C)c6c1.C4C(C)C.C26=O.CC3.N35.N24 |
Cc1nc(CNC(=O)c2ccnc(OCc3ccccc3)c2)oc1C | 1841974 | [C][C][N][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][O][C][=Ring2][Ring1][#Branch1][C] | Cc1nc9oc1C.c18ccnc6c1.c1%10ccccc1.C48=O.C79.N47.O56.C5%10 |
CCN(CC(C)C)C(=O)Cn1c(C)c(C)sc1=O | 755446 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | n15c(C)c(C)sc1=O.C4C(C)C.C2(=O)C5.N234.CC3 |
CCC(C)(CC)NC(=O)CCc1c(C)nc2ncnn2c1C | 956776 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][C] | c15c(C)nc2ncnn2c1C.CCC4(C)CC.C3(=O)CC5.N34 |
O=C(NCCC1=CCCCC1)c1cc2ccccn2n1 | 1811220 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15cc2ccccn2n1.C4CC1=CCCCC1.O=C35.N34 |
Cn1nnnc1SCC(=O)NCCN1CCc2ccccc21 | 1233801 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N15CCc2ccccc21.Cn1nnnc17.C6C3=O.C4C5.S67.N34 |
Cc1cccc(NC(=O)c2cc3ccccn3n2)c1 | 463674 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][C] | c16cc2ccccn2n1.Cc1cccc5c1.C46=O.N45 |
CS(=O)(=O)NCCCNC(=O)c1cc(F)ccc1F | 596464 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.CS5(=O)=O.C3CC4.C26=O.N35.N24 |
CCOc1cc(-c2nc(COc3ccc(F)cc3)n[nH]2)ccc1OC | 1281889 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c16cc%10ccc18.c17ccc(F)cc1.c1%10nc9n[nH]1.CC4.O46.C59.O57.O8C |
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cn1 | 293988 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c16ccc8cn1.N14CCN5CC1.c17ccco1.C48=O.C57=O.CO6 |
CCc1ccc(NC(=O)c2cn(C)c3cccc(N)c3c2=O)cc1 | 842903 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | c16cn(C)c2cccc(N)c2c1=O.c17ccc5cc1.C46=O.CC7.N45 |
CC(=O)Nc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1 | 193743 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc7cc1.c15nc(C)c(C)s1.CC3=O.C47=O.N36.N45 |
Cc1cccc(-n2ccnc2SCC(=O)Nc2cc(C)on2)c1 | 60423 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.n16ccnc17.c15cc(C)on1.C4C3=O.S47.N35 |
CC(OC(=O)c1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1 | 119831 | [C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c16nc2ccccc2c(=O)[nH]1.c15ccc(F)cc1.CC46.C35=O.O34 |
O=C(Nc1ccccc1N1CCCC1)c1ccc2cc[nH]c2c1 | 449951 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2cc[nH]c2c1.c14ccccc15.N15CCCC1.O=C36.N34 |
CC(=O)Nc1nc2c(s1)CN(C(=O)C(C)Oc1ccccc1)CC2 | 1146495 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c17nc2c(s1)CN4CC2.c16ccccc1.C4(=O)C5C.CC3=O.N37.O56 |
Cc1ccsc1CN(C)C(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O | 1544425 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][O][=O] | c14c(C)nc6[nH]c1=O.Cc1ccsc15.C6(C)(C)C.N23C.C24=O.C35 |
Cc1ccc(NC(=O)NCC2CN3CCCCC3CO2)cc1C | 1396272 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][C] | C18CN2CCCCC2CO1.Cc1ccc7cc1C.C45=O.N47.N56.C68 |
Cc1ccc2cnn(CCC(=O)NCCCN3CCOCC3)c2c1 | 542174 | [C][C][=C][C][=C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2cnn7c2c1.N16CCOCC1.C7CC4=O.C5CC6.N45 |
COc1cc2c(cc1F)C(c1ccc(C)nc1)NCC2 | 1705895 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][Ring1][S] | c13cc2c(cc1F)C(c1ccc(C)nc1)NCC2.CO3 |
CCN(C(=O)C1CN(S(=O)(=O)C2CC2)C1)c1ccccc1C | 964600 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.S5(=O)(=O)C1CC1.C17CN5C1.N346.C37=O.CC4 |
O=C1CCN(Cc2cccc(-n3cccn3)c2)CCN1 | 1440939 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring1] | O=C1CCN4CCN1.c15cccc6c1.n16cccn1.C45 |
COc1cc(F)c(CN2CCC(=O)NCC2C)cc1OC | 921214 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][#C][C][N][C][C][C][=Branch1][C][=O][N][C][C][Ring1][Branch2][C][C][=C][Ring1][P][O][C] | c13cc(F)c6cc14.N15CCC(=O)NCC1C.CO3.C56.O4C |
CCC(=O)N1CCN(Cc2cnc3ncccn23)CC1 | 1744634 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S] | c16cnc2ncccn12.N14CCN5CC1.CCC4=O.C56 |
O=C(NCc1ccccc1F)c1cnn(-c2ccc(Cl)cc2)c1 | 859952 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N] | c16ccccc1F.c17ccc(Cl)cc1.c15cnn7c1.O=C35.N34.C46 |
CC(C)Cc1ccc(C(=O)CCC(=O)N2CCOCC2)cc1 | 713264 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc4cc1.C4(=O)CCC3=O.N13CCOCC1.CC(C)C5 |
Cc1cc(OCC(=O)Oc2cccc(C(N)=O)c2)ccc1Cl | 1232088 | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc5ccc1Cl.c16cccc7c1.C4C3=O.C7(N)=O.O45.O36 |
CC=CCOC(=O)c1ccc(OCC2CCCO2)cc1 | 1716473 | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | c17ccc6cc1.C19CCCO1.C=8C4.C37=O.CC=8.O34.O56.C59 |
Cc1cc(-c2cccc(-c3ccn(Cc4ccccn4)n3)c2)ccn1 | 311743 | [C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][C][=C][C][=N][Ring2][Ring1][Branch2] | Cc1cc8ccn1.c18cccc7c1.c17ccn5n1.c16ccccn1.C56 |
Cc1nc(C(C)(C)NC(=O)Nc2cccc(C#N)c2)no1 | 887830 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c16cccc(C#N)c1.Cc1nc7no1.C57(C)C.C34=O.N35.N46 |
CCOC(=O)CNS(=O)(=O)c1ccc(N)cc1Br | 1639065 | [C][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br] | S5(=O)(=O)c1ccc(N)cc1Br.C2(=O)C4.CC3.O23.N45 |
COc1c(Cl)cc(NC(=O)N2CCCC2)cc1Cl | 951959 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Cl] | c15c(Cl)cc6cc1Cl.N14CCCC1.C34=O.CO5.N36 |
COC(=O)c1cc(CO)cc(O)c1C(=O)c1c(O)cccc1O | 463325 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O] | c13cc6cc(O)c14.c15c(O)cccc1O.C23=O.C45=O.CO2.C6O |
Cc1nc(C(=O)Nc2nc[nH]n2)nn1-c1ccc(Cl)cc1 | 363116 | [C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc5nn16.c16ccc(Cl)cc1.c14nc[nH]n1.C35=O.N34 |
CCOc1ccccc1C(=O)N1CC2(COC(C)(C)OC2)C1 | 967815 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][C][Ring1][O] | N13CC2(COC(C)(C)OC2)C1.c15ccccc16.C36=O.CC4.O45 |
O=c1cc(CN2Cc3ccccc3C(O)C2)[nH]c(=O)[nH]1 | 1240809 | [O][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O][NH1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | N14Cc2ccccc2C(O)C1.O=c1cc5[nH]c(=O)[nH]1.C45 |
COCc1ccccc1CNC(=O)c1cccc(F)c1 | 404187 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccccc17.c15cccc(F)c1.C25=O.CO3.C36.C47.N24 |
CCC(C)(C)NC(=O)c1ccc(NC(=O)NC(C)(C)CO)cc1 | 1231395 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | c18ccc7cc1.CCC5(C)C.C6(C)(C)CO.C28=O.C34=O.N25.N37.N46 |
COC(=O)C(NC(=O)COc1cc(C)ccc1C)C(C)C | 459315 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c15cc(C)ccc1C.C2(=O)C6C(C)C.C3(=O)C4.CO2.N36.O45 |
CC(=O)N1CCC(C(=O)NC2CCCCC2)CC1 | 245238 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCC6CC1.C15CCCCC1.CC3=O.C46=O.N45 |
Cc1ccc2scc(N3CCOCC3)c(=O)c2c1 | 1596714 | [C][C][=C][C][=C][S][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P] | Cc1ccc2scc4c(=O)c2c1.N14CCOCC1 |
CC(Cc1ccco1)NC(=O)C1CCN(S(C)(=O)=O)CC1 | 569049 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | C15CCN4CC1.c16ccco1.CC3C6.S4(C)(=O)=O.C25=O.N23 |
CCC(C)NC(=O)CC(C#N)c1cc(C)ccc1OC | 1125266 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(C)ccc13.C2(=O)CC5C#N.CCC4C.N24.O3C |
COCc1nc(CNC(=O)C(C)(C)NC(=O)c2cccs2)no1 | 880992 | [C][O][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring2][Ring1][Ring2] | c19nc%10no1.C3(=O)C7(C)C.c18cccs1.C48=O.CO5.C59.C6%10.N36.N47 |
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