SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CSc1nnc(-c2cccnc2)o1)NCc1ccccc1 | 15218 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc8o1.c18cccnc1.c16ccccc1.O=C3C5.S57.N34.C46 |
COc1ccc(Cl)cc1CNC(=O)NC1CC1 | 634144 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14ccc(Cl)cc17.C23=O.C16CC1.CO4.C57.N25.N36 |
O=C(NCc1nncn1C1CC1)c1cc(=O)[nH]c2ccccc12 | 1078894 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.c16nncn17.O=C35.C17CC1.N34.C46 |
COCCNC(=O)Nc1cc(Br)ccc1C | 577445 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] | c16cc(Br)ccc1C.C4C5.C23=O.CO4.N25.N36 |
Cc1nc(C)c(CCNC(=O)c2cccc(-n3cccn3)n2)s1 | 1122384 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c7s1.c16cccc8n1.n18cccn1.C7C5.C46=O.N45 |
COc1cccc2cc(C(=O)Nc3cccc4cn[nH]c34)oc12 | 1059888 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2cc8oc12.c17cccc2cn[nH]c12.C58=O.CO6.N57 |
O=C(NCc1ccco1)c1cc(-c2cccnc2)on1 | 450029 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | c15cc7on1.c17cccnc1.c16ccco1.O=C35.N34.C46 |
Cc1nnc(COC(=O)c2cc(Cl)c3c(c2)OCO3)o1 | 183574 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c16cc(Cl)c2c(c1)OCO2.Cc1nnc7o1.C46=O.C57.O45 |
C#CCN(CCCNS(C)(=O)=O)C1CCc2ccccc21 | 806879 | [C][#C][C][N][Branch1][=N][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N34C1CCc2ccccc21.C4CC5.S6(C)(=O)=O.C#CC3.N56 |
CCc1ccc(CNc2ccn(CC(N)=O)n2)cc1 | 1220869 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=Ring1][=Branch2][C][=C][Ring1][P] | c16ccc7cc1.c14ccn5n1.C5C(N)=O.CC6.C37.N34 |
CC(C)N(C)C(=O)NCc1cc(Cl)c2c(c1)OCCO2 | 1291315 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c17cc(Cl)c2c(c1)OCCO2.CC5C.N35C.C34=O.N46.C67 |
NC(=O)c1ccc(CS(=O)(=O)c2ccccc2F)cc1 | 635694 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | C4S(=O)(=O)c1ccccc1F.c13ccc4cc1.NC3=O |
CN(C)C(=O)CNC(c1c(F)cccc1F)C(F)(F)F | 1541448 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F] | c15c(F)cccc1F.C45C(F)(F)F.C2(=O)C3.CN2C.N34 |
COc1ccc(C(CO)Cc2ccncc2)cc1Cl | 555468 | [C][O][C][=C][C][=C][Branch1][#C][C][Branch1][Ring1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][Cl] | c13ccc4cc1Cl.c15ccncc1.C4(C5)CO.CO3 |
CCc1cccc(C)c1NC(=O)c1cn2ccccc2n1 | 269339 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.c16cccc(C)c14.C35=O.CC6.N34 |
O=C(COC1CCCCC1)N1CCN(c2nccs2)CC1 | 605210 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CCN6CC1.C15CCCCC1.c16nccs1.O=C3C4.O45 |
CCNC(=O)C1CCN(C(=O)NCCc2ccc(F)cc2)CC1 | 374324 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | C18CCN4CC1.c19ccc(F)cc1.C38=O.C45=O.C7C9.CC6.N36.N57 |
CC(C)OC(=O)C1CCCN1Cc1cncs1 | 1444875 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][S][Ring1][Branch1] | C15CCCN14.c16cncs1.CC3C.C25=O.O23.C46 |
CCCC(=O)NCC(=O)NC1(C)Cc2ccccc2C1 | 1433896 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16(C)Cc2ccccc2C1.CCCC3=O.C5C4=O.N35.N46 |
O=C(NC=Cn1cnc2cc(C(F)(F)F)ccc21)c1ccco1 | 68522 | [O][=C][Branch2][Ring1][O][N][C][=C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | N3C=Cn1cnc2cc5ccc21.c14ccco1.C5(F)(F)F.O=C34 |
COc1ccc(C)cc1NCc1cc(OC)c2c(c1)OCO2 | 29455 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][Ring1][=Branch1] | c17cc4c2c(c1)OCO2.c13ccc(C)cc16.CO3.N56.C57.O4C |
COc1ccccc1-c1cc(C(=O)Nc2cccc(C(C)=O)c2)no1 | 1763753 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=N][O][Ring1][P] | c14ccccc18.c15cccc7c1.c18cc6no1.C36=O.C7(C)=O.CO4.N35 |
COc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1OC | 5577 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c19nc2ccccc2[nH]1.c15ccc8cc16.C4(=O)C7.CO5.N48.S79.O6C |
COc1cc2sc(NCCN3CCOCC3)nc2cc1Cl | 1253016 | [C][O][C][=C][C][S][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][=C][C][=C][Ring2][Ring1][C][Cl] | c14cc2sc7nc2cc1Cl.N16CCOCC1.C5C6.CO4.N57 |
Cc1ccc(CCC(=O)N2CCOC(C)C2)c(C)c1 | 440264 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.N13CCOC(C)C1.C4CC3=O |
CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(C)c1 | 262170 | [C][C][N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n16c7nnc18.c18cccc(C)c1.C4C3=O.C15CC1.CC6.S47.N35 |
O=C(COC(=O)c1ccco1)Nc1ncc(Cl)cc1Cl | 79388 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ncc(Cl)cc1Cl.c16ccco1.O=C3C4.C26=O.O24.N35 |
CCCn1cc(C(=O)N2CCC(c3ccccc3F)C2)c(C)n1 | 1408255 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | n16cc5c(C)n1.c17ccccc1F.N14CCC7C1.CCC6.C45=O |
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 | 1588749 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S5(=O)=O)cc1.c16ccc7cc1.N14CCCC1.C47=O.N56 |
CC(=O)Nc1ccc(-n2cnc(C(=O)NCc3cccnc3)c2)nc1 | 869790 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][N][=C][Ring2][Ring1][Branch1] | c17ccc%10nc1.n1%10cnc8c1.c19cccnc1.CC4=O.C58=O.N47.N56.C69 |
CCCCNC(=O)c1cc(-c2ccco2)n(-c2ncccc2Cl)n1 | 1219343 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][P] | c15cc7n6n1.c16ncccc1Cl.c17ccco1.CCCC4.C35=O.N34 |
CCOc1ccccc1NC(=O)C(C)NC(N)=O | 663968 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | c15ccccc17.C2(=O)C6C.C3(N)=O.CC4.O45.N27.N36 |
Cc1ccc(-n2ncc(C(=O)OCC(=O)NC(C)C)c2C(C)C)cc1 | 637109 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][#C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.n19ncc7c18.C5C4=O.C37=O.C6(C)C.C8(C)C.O35.N46 |
Cc1ccc(NC(=O)c2ccc(O)c(Cl)c2)nc1 | 315507 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Ring1][P] | c15ccc(O)c(Cl)c1.Cc1ccc4nc1.C35=O.N34 |
CC(C)N=c1ccccn1C(=O)c1ccc(S(C)(=O)=O)cc1 | 209187 | [C][C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | CC(C)N=c1ccccn1C2=O.c12ccc(S(C)(=O)=O)cc1 |
Cc1nc[nH]c1C(=O)N1CCCC(CCc2ccc(F)cc2F)C1 | 975629 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][S] | c16ccc(F)cc1F.N13CCCC5C1.Cc1nc[nH]c14.C34=O.C5C6 |
Cc1cccc(OCC(=O)NCc2nc(C)sc2C)c1 | 1317462 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c17nc(C)sc1C.C4C3=O.O45.N36.C67 |
Cc1n[nH]c(C)c1CCCNC(=O)c1cccc(Cn2cccn2)c1 | 1424648 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] | Cc1n[nH]c(C)c17.c15cccc8c1.n16cccn1.C7CC4.C35=O.N34.C68 |
O=C1CC(C(=O)N2CCCCC2Cn2cccn2)CN1CC1CC1 | 958785 | [O][=C][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][N][Ring2][Ring1][Ring1][C][C][C][C][Ring1][Ring1] | O=C1CC4CN16.N13CCCCC17.n15cccn1.C34=O.C18CC1.C57.C68 |
COC(=O)c1cccc(C(=O)NCc2ccncn2)c1 | 335559 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][Ring1][S] | c16cccc7c1.c18ccncn1.C36=O.C47=O.CO3.N45.C58 |
CC(C)c1noc(CCC(=O)Nc2nnc(C3CC3)s2)n1 | 412393 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=N][Ring2][Ring1][C] | c16noc7n1.c15nnc8s1.C7CC4=O.CC6C.C18CC1.N45 |
COc1ccc(SC(C)C(=O)NC(C)(C)C)cc1 | 273854 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c13ccc6cc1.C5(C)C2=O.C4(C)(C)C.CO3.S56.N24 |
COc1ccccc1C(O)CCNc1ccc(C)cc1 | 706852 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c12ccccc15.c14ccc(C)cc1.C5(O)CC3.CO2.N34 |
O=C(c1ccncc1Cl)N1CCOc2ccc(F)cc21 | 1308272 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.c14ccncc1Cl.O=C34 |
COc1ccc(N)cc1-c1cc(=O)[nH]c(-c2ccccn2)n1 | 798595 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N] | c13ccc(N)cc15.c15cc(=O)[nH]c4n1.c14ccccn1.CO3 |
CCC(C)(C)NC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1 | 149726 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc17.c18ccccc1.CCC4(C)C.C26=O.C37=O.N35C.N24.C58 |
CC(CO)NC(=O)COc1ccccc1Cc1ccccc1 | 1554859 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c17ccccc1.CC5CO.C2(=O)C3.N25.O34.C67 |
CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Cl)cnc21 | 1770058 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][C][=Ring1][#C][Ring2][Ring1][C] | n14ncc2c(=O)n5cnc21.c16ccccc1Cl.CC4(C)C.C56 |
COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)C | 48183 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Branch1][C][C][C] | c14nc5cc6n1.C2(=O)C3C(C)C.CO2.O34.O5C.O6C |
O=C(NCc1cc(Cl)c2c(c1)OCCO2)C1CC2CCC1O2 | 963097 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c16cc(Cl)c2c(c1)OCCO2.C15CC2CCC1O2.O=C35.N34.C46 |
Cc1c(Cl)cc(C(=O)NCCN2CCNC2=O)cc1Cl | 1404956 | [C][C][=C][Branch1][C][Cl][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][C][Cl] | Cc1c(Cl)cc5cc1Cl.N16CCNC1=O.C35=O.C4C6.N34 |
O=C1CN(C(=O)Cn2ccc3c(Br)cccc32)CCN1 | 1826961 | [O][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring1] | n15ccc2c(Br)cccc21.O=C1CN4CCN1.C4(=O)C5 |
CCc1ccc(NC(=O)COc2nnc3ccccn23)cc1 | 169826 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16nnc2ccccn12.c18ccc7cc1.C4(=O)C5.CC8.N47.O56 |
CCn1cc(-c2nnc(SCc3cccc(C)c3)n2C)cn1 | 479232 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][=N][Ring2][Ring1][Ring2] | c18nnc7n1C.c16cccc(C)c1.n15cc8cn1.CC5.S47.C46 |
O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccnc(-n2ccnc2)c1 | 807578 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c16ccc8cc1.c15ccnc7c1.c18ccn[nH]1.n17ccnc1.O=C35.N34.C46 |
COC(=O)C(C)n1ccnc1-c1c(F)cccc1Cl | 1254344 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.n13ccnc14.C2(=O)C3C.CO2 |
O=C(c1ccc(Br)cc1F)N1CCc2sccc2C1 | 210217 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c14ccc(Br)cc1F.O=C34 |
CS(=O)(=O)c1ccc(C(=O)NCc2cccnc2)cc1 | 123105 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | CS(=O)(=O)c1ccc5cc1.c16cccnc1.C35=O.N34.C46 |
CN(Cc1cccnc1)C(=O)COc1ccc2ccccc2c1 | 716058 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c17cccnc1.C3(=O)C4.CN36.C67.O45 |
Cc1ccc(CN(C(=O)c2csnc2C)C(C)C)o1 | 1542405 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][C] | Cc1ccc7o1.c16csnc1C.N345.C36=O.C5(C)C.C47 |
Nc1cc(F)cc2c(C(=O)N3CCCCCC3)nccc12 | 1754706 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | Nc1cc(F)cc2c5nccc12.N14CCCCCC1.C45=O |
Cc1ccc2c(CC(=O)N3CCN(C)CC3)coc2c1C | 514858 | [C][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc2c5coc2c1C.N14CCN(C)CC1.C5C4=O |
CCCc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cs1 | 288829 | [C][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O][=C][S][Ring2][Ring1][Ring1] | c15nc(C)c6s1.c18cc7cs1.CCC8.C37=O.C46=O.N4(C)C.N35 |
COc1ccc(C(=O)N(C)Cc2cccs2)cc1Br | 497677 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][Br] | c14ccc6cc1Br.c17cccs1.C36=O.N35C.CO4.C57 |
NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 | 89085 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][C][C][C][Ring1][Branch1] | c15nnc6n14.c16ccccc1Cl.C14CCCC1.NC(=O)C3.S35 |
N#Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1 | 1788117 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.C3(=O)CCC5.c17ccsc1.C47=O.N36.N45 |
Cc1ncsc1CNC1CCOc2c(Br)cccc21 | 1747112 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N3C1CCOc2c(Br)cccc21.Cc1ncsc14.C34 |
NC(=O)COC(=O)CCCc1nc2ccccc2s1 | 71250 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.C3(=O)CCC5.NC(=O)C4.O34 |
O=C(Nc1ccc(Cl)c(Cl)c1)c1n[nH]cc1Cl | 398963 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][NH1][C][=C][Ring1][Branch1][Cl] | c13ccc(Cl)c(Cl)c1.c14n[nH]cc1Cl.O=C24.N23 |
COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(C)s1 | 1771485 | [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][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c14cc6c(Cl)cc17.c15nnc(C)s1.C2(C)=O.C37=O.CO4.N26.N35 |
CC(C)(CNC(=O)NCCc1cccs1)C(N)=O | 981902 | [C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][N][=O] | CC(C)(C4)C(N)=O.c16cccs1.C23=O.C5C6.N24.N35 |
CNC(=O)c1ccc(OC)c(NC(=O)NCCC2=CCCCC2)c1 | 1672380 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c19ccc6c8c1.C7CC1=CCCCC1.C39=O.C45=O.CN3.O6C.N48.N57 |
O=C(CCn1ccccc1=O)N(CCc1ccccc1)C1CCCC1 | 1702046 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | n15ccccc1=O.c16ccccc1.O=C2CC5.C14CCCC1.N234.C3C6 |
Cc1noc(C)c1COC(=O)CCn1nnc2ccccc2c1=O | 1808009 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.Cc1noc(C)c16.C3(=O)CC5.C46.O34 |
O=C1CCN(C(=O)c2cccnc2OCC(F)(F)F)CCN1 | 986829 | [O][=C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring2][Ring1][Branch1] | O=C1CCN3CCN1.c16cccnc15.C4C(F)(F)F.C36=O.O45 |
CCc1nnsc1C(=O)NCCCC(=O)N1CCc2ccccc21 | 994729 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c17nnsc16.C5CCC4=O.C36=O.CC7.N35 |
COc1ccccc1C(CNC(=O)C1CC=CCC1)OC | 1526426 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][O][C] | c14ccccc17.C16CC=CCC1.C37C5.C26=O.CO4.N25.O3C |
O=C(NCC(=O)N1CCCC1)NC(c1ccccc1)C1CCCC1 | 1232796 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c18ccccc1.N14CCCC1.C17CCCC1.C5C4=O.O=C23.C678.N25.N36 |
CN1CCN(C(=O)c2ccc(-n3ccnn3)cc2)C(C)(C)C1=O | 1356308 | [C][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][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | CN1CCN4C(C)(C)C1=O.c15ccc6cc1.n16ccnn1.C45=O |
COc1ccc(OC(=O)C(C)NC(=O)C(C)(C)C)cc1 | 1196542 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c14ccc5cc1.C3(=O)C(C)(C)C.C2(=O)C6C.CO4.O25.N36 |
COc1ccccc1CNCC1OCCc2cn(C)nc21 | 1490566 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | C5C1OCCc2cn(C)nc21.c13ccccc16.CO3.C46.N45 |
CCN1CC(C(=O)NCc2cc(Br)ccc2F)CC1=O | 618627 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][=O] | c17cc(Br)ccc1F.N16CC5CC1=O.C35=O.CC6.N34.C47 |
CCOC(=O)c1cnc2c(c(C)nn2CC)c1NC1CC1 | 1620852 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring1][N][N][C][C][C][Ring1][Ring1] | c17cnc2c(c(C)nn28)c15.C37=O.C16CC1.CC4.O34.C8C.N56 |
COC(=O)c1cc(C)nc2c1c(C1CC1)nn2-c1ccccc1 | 60885 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(C)nc2c1c6nn25.c15ccccc1.C34=O.C16CC1.CO3 |
COc1ccc(S(=O)(=O)n2cccn2)cc1C | 214289 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][=C][C] | c13ccc(S(=O)(=O)n2cccn2)cc1C.CO3 |
Cc1ccc(C)c(COc2cccc(C(=O)N(C)C)c2)c1 | 1091620 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c7c1.c15cccc6c1.C36=O.N3(C)C.C47.O45 |
CCc1ccc(C(=O)NCCc2nc(-c3ccccn3)cs2)o1 | 994014 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][O][Ring2][Ring1][Branch1] | c17ccc6o1.c18nc9cs1.c19ccccn1.C46=O.C5C8.CC7.N45 |
CNC(=O)CNC(=O)c1cc(NC(=O)CCc2ccccc2)n(C)n1 | 542081 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][P] | c18cc7n(C)n1.c19ccccc1.C5(=O)CC9.C3(=O)C6.C48=O.CN3.N46.N57 |
COc1ccc2nc(CN3CC(C)OC(C)C3)[nH]c2c1 | 1649133 | [C][O][C][=C][C][=C][N][=C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][NH1][C][Ring1][=C][=C][Ring2][Ring1][C] | c14ccc2nc6[nH]c2c1.N15CC(C)OC(C)C1.CO4.C56 |
CCn1cc(C(=O)NCCC(=O)Nc2cccc(C)n2)c(C(C)C)n1 | 1135954 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | n18cc7c9n1.c16cccc(C)n1.C5CC4=O.C37=O.C9(C)C.CC8.N35.N46 |
Cc1ccc(C)c(NCCC(O)c2ccc(F)c(N)c2)c1 | 1582839 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c4c1.c15ccc(F)c(N)c1.C3CC5O.N34 |
Nc1nc(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]1 | 1769498 | [N][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][NH1][Ring2][Ring1][C] | c15ccc(F)c(F)c1.Nc1nc6n[nH]1.C4C3=O.S46.N35 |
Cc1cccnc1C1(O)CCN(C(=O)N2CCOCC2)CC1 | 1609346 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C] | C15(O)CCN3CC1.Cc1cccnc15.N14CCOCC1.C34=O |
Cc1nc(NC(=O)c2cccnc2)sc1C(=O)N(C)C | 61763 | [C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc5sc16.c17cccnc1.C37=O.C46=O.N4(C)C.N35 |
CC1CCc2sc(C(=O)OCC(=O)N3CCCC3)cc2C1 | 802955 | [C][C][C][C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2] | CC1CCc2sc7cc2C1.N15CCCC1.C6C5=O.C47=O.O46 |
CC1CCN(C(=O)COc2cccc3cccnc23)CC1 | 1676894 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c16cccc2cccnc12.CC1CCN4CC1.C4(=O)C5.O56 |
COC(=O)c1ccc(N(Cc2c(C)noc2C)S(C)(=O)=O)cc1 | 907201 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18c(C)noc1C.S5(C)(=O)=O.C37=O.N456.CO3.C48 |
O=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1noc(C2CC2)n1 | 984498 | [O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][=N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | O=c1c5cc6nn13.c14noc7n1.C5(F)(F)F.C16CC1.C17CC1.C34 |
CCc1nc2n(n1)CCCC2NC(=O)c1ccoc1 | 1304218 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c15nc2n(n1)CCCC2N3.c14ccoc1.C34=O.CC5 |
CCCCc1ccc(CC(=O)N2CCCC(CNC(C)=O)C2)cc1 | 909634 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.N13CCCC6C1.CCCC7.C8C3=O.C4(C)=O.C56.N45 |
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