SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1nc(CNc2cc(F)ccc2OCC(F)(F)F)no1 | 1288500 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Ring2] | c16cc(F)ccc14.c17nc8no1.C3C(F)(F)F.CC7.C58.N56.O34 |
Cc1ccccc1NC(=O)c1cnn2c(=O)c(C)c(C)[nH]c12 | 1859661 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][=Ring1][N][Ring1][=Branch2] | c15cnn2c(=O)c(C)c(C)[nH]c12.Cc1ccccc14.C35=O.N34 |
Cc1ccc2cc(-c3nc(C4CC4)no3)c(C)nc2c1 | 1272172 | [C][C][=C][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2cc6c(C)nc2c1.c16nc5no1.C15CC1 |
CCc1noc(CN(C)Cc2cc(OC)ccc2Br)n1 | 1439339 | [C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br][=N][Ring2][Ring1][C] | c18cc3ccc1Br.c16noc7n1.N45C.CC6.C47.C58.O3C |
Cn1c(SC2CCCCNC2=O)nnc1-c1ccccc1 | 267606 | [C][N][C][Branch1][N][S][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=N][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCNC1=O.Cn1c3nnc15.c15ccccc1.S34 |
CC(C)OCCCNS(=O)(=O)c1ccccc1Br | 155054 | [C][C][Branch1][C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S5(=O)(=O)c1ccccc1Br.C3CC4.CC2C.O23.N45 |
CC(=O)NC(C(=O)Nc1nc2c(C)cccc2s1)C1CCCC1 | 184618 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | c16nc2c(C)cccc2s1.C57C4=O.C17CCCC1.CC3=O.N35.N46 |
O=C(CS(=O)(=O)c1ccc(F)c(F)c1)N1CCCCCC1 | 1192315 | [O][=C][Branch2][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | O=C2CS(=O)(=O)c1ccc(F)c(F)c1.N12CCCCCC1 |
COCCCN1CC2(CCN(C(=O)Cc3cccnc3)CC2)CC1=O | 1455405 | [C][O][C][C][C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring1][=O] | N16CC2(CCN4CC2)CC1=O.c17cccnc1.C5CC6.C4(=O)C7.CO5 |
CC(=O)NCCOC(=O)c1c(-c2ccccc2Cl)noc1C | 200301 | [C][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C] | c17c8noc1C.c18ccccc1Cl.CC4=O.C6C5.C37=O.N46.O35 |
CCc1ccccc1NC(=O)Cc1nc2ccc(N)cc2o1 | 1142265 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15nc2ccc(N)cc2o1.c16ccccc14.C3(=O)C5.CC6.N34 |
Cn1cc(Cl)c(C(=O)Nc2cnn(CC(F)(F)F)c2)n1 | 1012861 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | Cn1cc(Cl)c5n1.c14cnn6c1.C6C(F)(F)F.C35=O.N34 |
CC(C)(C)c1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1 | 1074551 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.C15CCN4CC1.CC7(C)C.S4(C)(=O)=O.C36=O.N35 |
CC(C)CCNC(=O)Cn1nc(-c2ccco2)ccc1=O | 701539 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O] | n15nc6ccc1=O.CC(C)CC4.c16ccco1.C3(=O)C5.N34 |
CC(C)(C)C(=O)NCC(=O)Nc1ccc(N2CCCC2)nc1 | 418422 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | c17ccc6nc1.CC(C)(C)C3=O.N16CCCC1.C5C4=O.N35.N47 |
CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CCC2)c1 | 386999 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring1][#C] | S5(=O)(=O)c1ccc(Cl)c6c1.C17CCC1.C36=O.CN5.N34.C47 |
O=C(COC(=O)COc1ccccc1)Nc1ccc2c(c1)OCCO2 | 130377 | [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17ccccc1.O=C4C5.C3(=O)C6.O35.O67.N48 |
CN(Cc1ccc(F)cc1)C(=O)Cn1ncn(C)c1=O | 1465635 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | c15ccc(F)cc1.n14ncn(C)c1=O.C2(=O)C4.CN23.C35 |
NC(=O)CSc1nc(Cc2ccccc2)nc2c1SCCC2 | 190036 | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][S][C][C][C][Ring1][=Branch1] | c16nc4nc2c1SCCC2.c15ccccc1.NC(=O)C3.S36.C45 |
COc1ccc(NC(=O)C(C)Oc2cccc(F)c2)cc1 | 276005 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c16cccc(F)c1.C3(=O)C4C.CO5.N37.O46 |
CNC(=O)c1nc(C(C)(C)NC(=O)c2cccnc2)nc2c1OCO2 | 1088651 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1] | c16nc8nc2c1OCO2.c17cccnc1.C58(C)C.C36=O.C47=O.CN3.N45 |
CNc1cccc(-c2nnc(N3CCCCC3)s2)c1 | 1248376 | [C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][=C][Ring1][P] | c15cccc6c1.c16nnc4s1.N14CCCCC1.CN5 |
NC(=O)CS(=O)(=O)c1nnc(NC2CCCCC2)s1 | 1042659 | [N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][N] | NC(=O)CS(=O)(=O)c1nnc3s1.C14CCCCC1.N34 |
Cc1ccc(CNC(=O)NCc2cnn(C)c2)c(OCC2CC2)c1 | 1294793 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc%10c6c1.c1%11cnn(C)c1.C34=O.C19CC1.C7%10.N37.N48.C8%11.O56.C59 |
O=C(NCCCO)c1ccc2nc(-n3cccc3)sc2c1 | 194027 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][Ring1][#Branch2][=C][Ring1][=C] | c16ccc2nc7sc2c1.n17cccc1.C5CCO.O=C46.N45 |
O=C(CCn1c(=O)oc2ccccc21)OCc1nncn1C1CC1 | 1332530 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | n15c(=O)oc2ccccc21.c16nncn17.O=C3CC5.C17CC1.O34.C46 |
Cc1nc(-c2ccc(NC(=O)CCc3ccco3)cc2)co1 | 436873 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][=C][O][Ring2][Ring1][Branch1] | c17ccc5cc1.Cc1nc7co1.C4(=O)CC6.c16ccco1.N45 |
Cc1cc(C(=O)N(C)C(C)c2cc(F)ccc2F)c(C)o1 | 1069029 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c16cc(F)ccc1F.Cc1cc5c(C)o1.C35=O.N34C.C46C |
CCc1noc(CCCC(=O)N2CCCC2Cn2nc(C)cc2C)n1 | 959128 | [C][C][C][=N][O][C][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | n14nc(C)cc1C.c16noc7n1.C7CCC3=O.N13CCCC15.CC6.C45 |
CC(C)C(=O)N(Cc1ccccc1)Cc1ccco1 | 16912 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1.CC(C)C2=O.c15ccco1.N234.C36.C45 |
O=C(C1CCc2ccccc21)N1CCCN(c2cccnn2)CC1 | 1690807 | [O][=C][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | O=C3C1CCc2ccccc21.N13CCCN4CC1.c14cccnn1 |
COC(=O)Nc1cccc(OCC(=O)NCC(C)C)c1 | 1206294 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c18cccc6c1.C5C4=O.C7C(C)C.C23=O.CO2.N38.O56.N47 |
Cc1n[nH]c(-c2ccc(C(=O)NC3(C)Cc4ccccc4C3)cc2)n1 | 1434040 | [C][C][=N][NH1][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | C16(C)Cc2ccccc2C1.c18ccc7cc1.Cc1n[nH]c8n1.C57=O.N56 |
CCOc1cccc(-c2cnn(CC)c(=O)c2N)c1 | 1142978 | [C][C][O][C][=C][C][=C][C][Branch1][P][C][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][N][=C][Ring1][S] | c16cnn5c(=O)c1N.c14cccc6c1.CC3.O34.C5C |
O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NC1CC1 | 1684174 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17c[nH]c2ccccc12.O=C3CCC7.C5C4=O.C16CC1.N35.N46 |
Cc1cnc(NC(=O)CCSc2ccc(Cl)cc2)s1 | 80081 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][C] | c16ccc(Cl)cc1.Cc1cnc5s1.C3(=O)CC4.N35.S46 |
CNC(=O)NCC(=O)Nc1ccc(SC2CCCC2)cc1 | 1375294 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] | c17ccc9cc1.C18CCCC1.C6C5=O.C34=O.CN3.N46.N57.S89 |
Cc1nc(-c2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)no1 | 447860 | [C][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch1] | c17cccc(S5(=O)=O)c1.Cc1nc7no1.c16ccccc1.N45C.C46 |
Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1Cl | 96880 | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | c17ccc2c(c1)OCO2.Cc1nn6c(C)c1Cl.C6C4=O.N45.C57 |
COc1ccc(C(N)=O)c(OS(=O)(=O)c2ccc(Cl)cc2)c1 | 344684 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | O4S(=O)(=O)c1ccc(Cl)cc1.c13ccc5c4c1.C5(N)=O.CO3 |
COCC(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1741529 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C45CC(F)(F)F.c15ccc(F)cc1.C3C2=O.CO3.N24 |
Cc1cc(OCCC(=O)NCc2ccc(F)cc2)nnc1C | 1107630 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][Ring2][C] | Cc1cc5nnc1C.c17ccc(F)cc1.C4CC3=O.O45.N36.C67 |
C=CCNc1ncnc(Oc2cccc3ccccc23)c1N | 537124 | [C][=C][C][N][C][=N][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N] | c15cccc2ccccc12.c17ncnc4c1N.C=CC6.N67.O45 |
O=C(c1cc2n(n1)CCCO2)N1CCCc2ccccc21 | 1167885 | [O][=C][Branch1][S][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c14cc2n(n1)CCCO2.O=C34 |
CCOC1CCC2C1OCCN2C(=O)CC1=CCCCC1 | 1926399 | [C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1] | C15CCC2C1OCCN23.C3(=O)CC1=CCCCC1.CC4.O45 |
CCC1CCCCN1S(=O)(=O)c1cc(C)ccc1OC | 1033026 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | S3(=O)(=O)c1cc(C)ccc12.C14CCCCN13.CC4.O2C |
CNS(=O)(=O)Cc1ccc(CNc2nccc3oc(C)cc23)cc1 | 1563720 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][C][O][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16nccc2oc(C)cc12.c17ccc8cc1.S5(=O)(=O)C7.CN5.C48.N46 |
CN(CCNC(=O)Nc1cnn(C)c1)c1ccccc1 | 1106337 | [C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cnn(C)c1.c16ccccc1.CN46.C4C5.C23=O.N25.N37 |
COC(=O)C1CCCn2nc(-c3ccc(C(C)(C)C)cc3)nc21 | 1255288 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Ring1][#C][Ring2][Ring1][Ring1] | C4(=O)C1CCCn2nc6nc21.c16ccc5cc1.C5(C)(C)C.CO4 |
CC(=O)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1 | 1338274 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c16ccc7cc1.n17ccnn1.CC4=O.C56=O |
CC(C)CC1COCCN1C(=O)Nc1nnc(C(F)(F)F)s1 | 1149049 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | C15COCCN12.c14nnc6s1.CC(C)C5.C6(F)(F)F.C23=O.N34 |
O=C(Nc1ccccc1)c1nnc(-c2ccccc2)s1 | 425547 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c14ccccc1.c15nnc6s1.c16ccccc1.O=C35.N34 |
CNC(=O)c1cccc(CNC(=O)c2ccoc2)c1 | 234602 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][#C] | c16cccc8c1.c17ccoc1.C36=O.C47=O.CN3.C58.N45 |
CC(NC(=O)NCc1ccc(Cl)cc1)C1CCCO1 | 388230 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c17ccc(Cl)cc1.C16CCCO1.CC46.C23=O.N24.N35.C57 |
CCNC(=O)N1CCC(NC(=O)NCC(C)(C)c2ccncc2)C1 | 1917253 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | N14CCC9C1.c1%10ccncc1.C8C%10(C)C.C34=O.C56=O.CC7.N37.N59.N68 |
O=C(NCc1cccc(C(F)(F)F)c1)c1cc2sccn2c1 | 1170690 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2] | c15cc2sccn2c1.c16cccc7c1.C7(F)(F)F.O=C35.N34.C46 |
CCCCn1nc(C(=O)Nc2ccc(CC#N)cc2)ccc1=O | 388041 | [C][C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][C][=O] | n16nc5ccc1=O.c14ccc7cc1.CCCC6.C35=O.C7C#N.N34 |
CCC(C)C(NC(=O)c1ccc2cc[nH]c2c1)C(N)=O | 1160723 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][C][N][=O] | c15ccc2cc[nH]c2c1.CCC(C)C4C(N)=O.C35=O.N34 |
CCc1nc(CN(c2ccc(C(C)=O)cc2)S(C)(=O)=O)cs1 | 926113 | [C][C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][S][Ring2][Ring1][Ring2] | c15ccc6cc1.c17nc8cs1.S4(C)(=O)=O.N345.C6(C)=O.CC7.C38 |
Cc1ccc(CCNC(=O)Cc2c(Cl)cccc2Cl)cn1 | 1201052 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Ring2] | c16c(Cl)cccc1Cl.Cc1ccc5cn1.C3(=O)C6.C5C4.N34 |
Cc1cc(CN(CCc2cccc(F)c2)Cc2cc(C)on2)no1 | 1058236 | [C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | c18cccc(F)c1.Cc1cc6no1.c17cc(C)on1.N345.C4C8.C36.C57 |
COC1CCN(C(=O)c2cccc(C#N)c2)C1Cc1ccncc1 | 1512323 | [C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][#C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccc(C#N)c1.C14CCN3C16.c17ccncc1.C35=O.CO4.C67 |
O=C(c1cnc(C2CCCO2)s1)N1CCCCC1c1cn[nH]c1 | 1359269 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | N13CCCCC16.c14cnc5s1.C15CCCO1.c16cn[nH]c1.O=C34 |
CCC(=O)N1CCCC(C(=O)Nc2ccc(C)cc2)C1 | 627933 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S] | N13CCCC6C1.c15ccc(C)cc1.CCC3=O.C46=O.N45 |
Cn1cc(CNS(=O)(=O)c2c(F)cc(F)cc2F)cn1 | 661799 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1c(F)cc(F)cc1F.Cn1cc5cn1.C35.N34 |
CC(=O)Nc1ccc(NC(=O)C(C)Nc2cccc(C)c2)cc1 | 348703 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18cccc(C)c1.C4(=O)C5C.CC3=O.N36.N47.N58 |
CNC(=O)NCC(=O)N1CCC(c2c[nH]c3ccc(OC)cc23)CC1 | 1336597 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][C][Ring1][P] | c19c[nH]c2ccc7cc12.N16CCC9CC1.C8C6=O.C45=O.CN4.N58.O7C |
Cn1cc(C#N)cc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 | 1359575 | [C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N] | Cn1cc(C#N)cc15.c16ncccc1Cl.c14ccn6n1.C35=O.N34 |
CCC(CC)NC(=O)NCC(C)Cn1nc(C)cc1C | 634491 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | n16nc(C)cc1C.CCC4CC.C5C(C)C6.C23=O.N24.N35 |
O=C(NC1CCCNC1=O)c1ccc(Cl)cc1F | 698879 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c14ccc(Cl)cc1F.C13CCCNC1=O.O=C24.N23 |
CC(C)CC(C)CC(=O)OC1C(=O)OCC1(C)C | 925151 | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][Branch1][C][C][C] | CC(C)CC(C)CC2=O.C13C(=O)OCC1(C)C.O23 |
O=S(=O)(c1cc2ccccc2o1)N1CCN(CC(F)F)CC1 | 1278426 | [O][=S][=Branch1][C][=O][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | O=S4(=O)c1cc2ccccc2o1.N14CCN3CC1.C3C(F)F |
Cc1c(F)c(F)c(C(=O)N2CCCC2)c(C)c1Cl | 1622671 | [C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][S][Cl] | Cc1c(F)c(F)c4c(C)c1Cl.N13CCCC1.C34=O |
O=C(c1csc(-c2ccccc2)n1)N1CCCS1(=O)=O | 1833080 | [O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | N13CCCS1(=O)=O.c14csc5n1.c15ccccc1.O=C34 |
Cc1cccc(-n2cc(CO)c(-c3ccc(F)cc3)n2)c1 | 57152 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][Ring1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.n15cc4c6n1.c16ccc(F)cc1.C4O |
Cn1cc(C(=O)N2CCCc3cc(F)cc(F)c32)ccc1=O | 1213745 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N][C][=C][C][Ring2][Ring1][Ring2][=O] | N14CCCc2cc(F)cc(F)c21.Cn1cc5ccc1=O.C45=O |
CCCc1cc(C2CCCN2C(=O)c2ccc(OC)c(OC)c2)no1 | 347493 | [C][C][C][C][=C][C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | c16ccc4c5c1.c17cc8no1.C18CCCN13.CCC7.C36=O.O4C.O5C |
C=CCNc1ccc(S(=O)(=O)N(CC)CC)cn1 | 514299 | [C][=C][C][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=N][Ring1][=C] | c16ccc(S5(=O)=O)cn1.C=CC2.N345.N26.C3C.C4C |
O=C(Cc1cccs1)NCC1Cn2nnc(-c3ccoc3)c2CO1 | 1494573 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][#Branch2][C][O][Ring1][=C] | C16Cn2nnc8c2CO1.c17cccs1.c18ccoc1.O=C4C7.N45.C56 |
O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccco2)CC1 | 1668084 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N] | c15ccc(F)cc1Cl.N13CCN4CC1.c16ccco1.O=C35.C46 |
Cc1nc2ccccc2nc1CN1CCn2c(nnc2C(C)C)C1 | 1869389 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][N] | Cc1nc2ccccc2nc14.N13CCn2c5nnc2C1.C5(C)C.C34 |
CCc1nc(-c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cs1 | 1630260 | [C][C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][S][Ring2][Ring1][Ring1] | c16ccc2c(c1)CC(C)N24.c15nc6cs1.S4(C)(=O)=O.CC5 |
CCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C | 1790302 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][=C][Ring1][S][C] | n14c(C)cc3c1C.n15cnc(C#N)n1.C3(=O)C5.CC4 |
Cc1cc(C)c(C(=O)CSc2nncn2C)cc1C | 58135 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P][C] | Cc1cc(C)c4cc1C.c15nncn1C.C4(=O)C3.S35 |
Cc1csc(NS(=O)(=O)c2ccccc2)n1 | 1585609 | [C][C][=C][S][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | S3(=O)(=O)c1ccccc1.Cc1csc4n1.N34 |
CCc1cc2c(=O)n(CCn3cccn3)cnc2s1 | 595911 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][C][=Ring1][=C][S][Ring1][P] | c16cc2c(=O)n4cnc2s1.n15cccn1.C4C5.CC6 |
COC(=O)c1ccc(C(=O)NCc2cnn(C)c2)s1 | 662799 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][#C] | c16ccc7s1.c18cnn(C)c1.C36=O.C47=O.CO3.N45.C58 |
Cc1cc(C(=O)NCCSc2cn[nH]n2)n[nH]1 | 978653 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][C][C][=N][NH1][N][=Ring1][Branch1][=N][NH1][Ring1][S] | Cc1cc6n[nH]1.c17cn[nH]n1.C36=O.C4C5.N34.S57 |
O=C(CC1CCCCC1)NCC(O)Cc1ccccc1 | 967210 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCC1.c15ccccc1.C3C(O)C5.O=C2C4.N23 |
CC(C)CC1NC(=O)C2CC(NC(=O)c3ccccc3)CN2C1=O | 271640 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=C][C][Ring2][Ring1][Ring1][=O] | C17NC(=O)C2CC5CN2C1=O.c16ccccc1.CC(C)C7.C46=O.N45 |
COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1 | 283831 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c19ccc2c(c1)OCO2.c16ccc7c8c1.C45=O.CO6.O7C.N48.N59 |
COCCNC(=O)NCCC(=O)N(C)c1ccccc1 | 633299 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C7CC4=O.C5C6.C23=O.N48C.CO5.N26.N37 |
CCOC(=O)c1ccc(SCc2ccnn2C)nc1 | 1482992 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=N][N][Ring1][Branch1][C][N][=C][Ring1][=C] | c16ccc8nc1.c17ccnn1C.C36=O.CC4.O34.S58.C57 |
CCOc1ncnc(NC(C)c2ccccc2)c1N | 541019 | [C][C][O][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c14ncnc6c1N.c17ccccc1.C57C.CC3.O34.N56 |
Cc1cccc(-n2cnc(C(=O)Nc3ccc(F)cc3)n2)c1 | 456102 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c15ccc(F)cc1.n17cnc6n1.C46=O.N45 |
CCC1c2ccccc2CCN1C(=O)C(C)OCC(F)(F)F | 1073402 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | CCC1c2ccccc2CCN13.C3(=O)C4C.C5C(F)(F)F.O45 |
CCOC1CC(NC(=O)NCC(C)Cn2cccn2)C12CCC2 | 1058412 | [C][C][O][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][P][C][C][C][Ring1][Ring2] | C16CC8C12CCC2.C7C(C)C9.n19cccn1.C34=O.CC5.O56.N38.N47 |
Cc1cccc(C(=O)Nc2cccc(Oc3cnccn3)c2)c1 | 1694866 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.c17cccc6c1.c15cnccn1.C48=O.N47.O56 |
COc1ccc(F)c(NC(=O)c2cnc(OC(C)C)c(Cl)c2)c1 | 1304680 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c16ccc(F)c7c1.c18cnc5c(Cl)c1.C38=O.C4(C)C.CO6.N37.O45 |
NC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1 | 63978 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][S] | c16ccc2ccccc2c1.c15nccc6n1.NC(=O)C4.S45 |
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