SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(OCC(=O)NC(C)C(C)C)c(C(C)=O)c1 | 144450 | [C][O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.C6(C)C(C)C.C3C2=O.C7(C)=O.CO4.O35.N26 |
Cc1ccc(Cn2cccc(NC(=O)c3ccoc3)c2=O)cc1 | 1464043 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | n17cccc5c1=O.Cc1ccc8cc1.c16ccoc1.C46=O.C78.N45 |
CNC(=O)c1nc(C(F)(F)F)ccc1OC1CC1 | 1474698 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][C][Ring1][Ring1] | c15nc6ccc14.C6(F)(F)F.C25=O.C13CC1.CN2.O34 |
COc1ccc(-c2c(-c3ccccc3)noc2N)cc1 | 388975 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c16c5noc1N.c15ccccc1.CO4 |
COc1ccc(CCC(=O)Nc2nonc2C)cc1F | 1048156 | [C][O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][C][=C][Ring1][P][F] | c14ccc6cc1F.c15nonc1C.C6CC3=O.CO4.N35 |
CN(C(=O)CCSc1ccccn1)c1ccc2ccccc2c1 | 1294429 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16ccccn1.C3(=O)CC4.CN35.S46 |
Cc1cc(C(C)NS(=O)(=O)c2ccccc2F)c(C)o1 | 596664 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccccc1F.Cc1cc5c(C)o1.C35C.N34 |
O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccccc1-n1cccn1 | 629233 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | C15CCN4CC1.c17ccccc18.n18cccn1.O=C37.C46=O.C16CC1.N35 |
CCCCNC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 | 633674 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S] | C17CCN6CC1.c16ccc8cn1.CCCC5.C8(F)(F)F.C34=O.N35.N47 |
O=C(COC(=O)c1cc(Cl)ccc1Cl)NCc1ccco1 | 1768442 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16cc(Cl)ccc1Cl.c17ccco1.O=C3C4.C26=O.O24.N35.C57 |
CCOC(=O)CNC(=O)N1CCC(Cc2ccccc2)CC1 | 116318 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N15CCC8CC1.c19ccccc1.C3(=O)C7.C45=O.CC6.O36.N47.C89 |
Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cnccn2)cc1 | 243030 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.C68CC3=O.c17cnccn1.C5(C)C.C47=O.O35.N46 |
O=C(CSc1ncccc1Cl)NCC1Cc2ccccc2O1 | 741288 | [O][=C][Branch1][N][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C16Cc2ccccc2O1.c17ncccc1Cl.O=C3C5.S57.N34.C46 |
CC(=O)c1cnc2nc(SCc3cccc(Cl)c3)nn2c1C | 1605477 | [C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=Ring2][Ring1][C][C] | c15cnc2nc7nn2c1C.c16cccc(Cl)c1.CC5=O.S47.C46 |
Cc1cn2c(CN(C)C(=O)C(C)C3CC3)c(C)nc2s1 | 1346504 | [C][C][=C][N][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1cn2c6c(C)nc2s1.C4(=O)C7C.N45C.C17CC1.C56 |
Cc1cc(C)n(C(C)C(=O)Nc2ccc(Cl)cc2)n1 | 678705 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c14ccc(Cl)cc1.C5(C)C3=O.N34 |
NC(=O)CCNc1ccccc1S(=O)(=O)NC1CC1 | 482302 | [N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14ccccc1S3(=O)=O.NC(=O)CC2.C15CC1.N24.N35 |
Cc1ccccc1CN(C)C(=O)c1ccc2ccccc2n1 | 74896 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.Cc1ccccc16.N34C.C35=O.C46 |
O=C(CSc1ccc(-c2ccco2)nn1)N1CCCC1 | 89900 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][O][N][C][C][C][C][Ring1][Branch1] | c15ccc6nn1.c16ccco1.N13CCCC1.O=C3C4.S45 |
CC(=O)Nc1ccc(C(=O)N2C(C)CCCC2C)cc1 | 1040973 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Ring1][S] | N14C(C)CCCC1C.c15ccc6cc1.CC3=O.C46=O.N35 |
CCCC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccccc1 | 1788093 | [C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnc2c(cnn26)c1.c17ccccc1.CCCC47.C35=O.C6(C)C.N34 |
Cc1cccc(C(N)=O)c1NS(=O)(=O)c1ccc2c(c1)COC2 | 922302 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | S3(=O)(=O)c1ccc2c(c1)COC2.Cc1cccc5c14.C5(N)=O.N34 |
CCS(=O)(=O)N1CCC2(COCc3c(C)nc(N(C)C)nc32)C1 | 1516566 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][#Branch2][Ring1][=C][C][Ring2][Ring1][C] | N14CCC2(COCc3c(C)nc5nc32)C1.CCS4(=O)=O.N5(C)C |
Cc1cc(F)ccc1NC(=O)NCC(=O)OC(C)C | 1115099 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | Cc1cc(F)ccc17.C6C2=O.C34=O.C5(C)C.N37.N46.O25 |
CN(C)c1cccc(C(=O)NCCc2cccc(F)c2)c1 | 298025 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.c17cccc(F)c1.CN5C.C36=O.C4C7.N34 |
COCc1cc(N2CC(C)(C)C(C)(O)C2)ncn1 | 1419020 | [C][O][C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2][=N][C][=N][Ring1][#C] | N14CC(C)(C)C(C)(O)C1.c15cc4ncn1.CO3.C35 |
Cc1cc(NC(=O)CNc2ccc(C(=O)OC(C)C)cc2)no1 | 216074 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c18ccc9cc1.Cc1cc7no1.C4(=O)C6.C39=O.C5(C)C.N47.N68.O35 |
CC(C(=O)N(C)Cc1ccccc1)N1CCOC(Cn2cccn2)C1 | 935048 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N] | N14CCOC7C1.c18ccccc1.CC4C3=O.n16cccn1.N35C.C58.C67 |
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccsc2)c(C)c1 | 1624423 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(C)c1.c17ccsc1.C3(=O)C5.N45C.C47=O.N36 |
CCc1ccc(-c2n[nH]c(SCc3cc(=O)c(O)co3)n2)cc1 | 196395 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][Branch1][P][S][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15cc(=O)c(O)co1.c16ccc8cc1.c18n[nH]c7n1.CC6.S47.C45 |
CN(Cc1ccccc1)C(=O)CCSc1ccc2c(c1)OCCO2 | 1890730 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16ccccc1.C3(=O)CC5.CN34.C46.S57 |
CC1CCC(C(=O)NC2CCCN(Cc3ccccc3)C2=O)O1 | 1389731 | [C][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][Ring2][Ring1][=Branch1] | C15CCCN7C1=O.CC1CCC6O1.c18ccccc1.C46=O.N45.C78 |
CC(C)(C)n1cc(NC(=O)CNC(=O)c2ccsc2)cn1 | 889317 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=N][Ring1][P] | n18cc6cn1.c17ccsc1.CC8(C)C.C3(=O)C5.C47=O.N36.N45 |
CCOC(=O)C(C)(N)c1cccc(OC(F)F)c1 | 490415 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc4c1.C2(=O)C5(C)N.O4C(F)F.CC3.O23 |
Cc1ccc(NS(=O)(=O)c2ccc(O)cc2)c(C)c1 | 311095 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(O)cc1.Cc1ccc4c(C)c1.N34 |
O=C(Nc1ccc(F)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O | 176560 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14ccc(F)c(Cl)c1.c15c[nH]c(=O)[nH]c1=O.O=C23.N24.N35 |
O=C(Cc1ccc(F)c(F)c1)NS(=O)(=O)N1CCCCC1 | 1315875 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N2S(=O)(=O)N1CCCCC1.c13ccc(F)c(F)c1.O=C2C3 |
CCOc1cccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)c1 | 750839 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | c16cccc8c1.N14CCN7CC1.c19cc(C)on1.C48=O.CC5.O56.C79 |
Cc1ccc(C(C)Cc2cn(CCC(=O)N3CCCC3)nn2)o1 | 1722136 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][C][C][=C][N][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=C][O][Ring2][Ring1][=Branch1] | Cc1ccc6o1.c17cn5nn1.C5CC4=O.N14CCCC1.C6(C)C7 |
Cc1cc(CNC(=O)c2cc(Cl)c[nH]2)ccc1F | 1781930 | [C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][=C][C][=C][Ring1][S][F] | Cc1cc6ccc1F.c15cc(Cl)c[nH]1.C35=O.C46.N34 |
CNC(=O)c1ccc(CN(C)c2cccc(-n3ccnc3C)n2)cc1 | 1895457 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c16cccc9n1.n19ccnc1C.C47=O.N56C.CN4.C58 |
OCCN1CC(Cc2ccccc2F)Oc2cc(O)ccc21 | 846556 | [O][C][C][N][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | N13CC4Oc2cc(O)ccc21.c15ccccc1F.OCC3.C45 |
CN1C(=O)C2(N=C(N)NC(Nc3ccccc3)=N2)c2ccccc21 | 303432 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][N][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1C(=O)C2(N=C(N)NC(N4)=N2)c2ccccc21.c14ccccc1 |
Cc1cc(C)cc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 | 126249 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | Cc1cc5cc(C)c1.c16nc(N)cc(=O)[nH]1.C3(=O)C4.N35.S46 |
COCCNC(=O)CN(C)c1c(N)ccc(F)c1F | 736919 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F] | c16c(N)ccc(F)c1F.C2(=O)C5.C3C4.N56C.CO3.N24 |
CC1CCCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 | 926435 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(C#N)cc1.CC1CCCN3CC1 |
CCNC(=O)C(C)OC(=O)c1ccc(F)cc1N | 155013 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c16ccc(F)cc1N.C3(=O)C4C.C26=O.CC5.N35.O24 |
CCCNC(=O)c1cccc(NC(=O)OCC)c1 | 198189 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][=C][Ring1][N] | c18cccc7c1.CCC6.C38=O.C24=O.N36.N47.O25.C5C |
N#Cc1ccc(NC(=O)CNc2cccc3c2C(=O)NC3)cc1Cl | 1450675 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl] | c17cccc2c1C(=O)NC2.N#Cc1ccc6cc1Cl.C4(=O)C5.N46.N57 |
O=C(C1CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | 453043 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P] | c14ncc6cc1Cl.N13CCN4CC1.C6(F)(F)F.O=C35.C15CC1 |
O=C(CCC(=O)c1ccccc1)Nc1cccc(CO)n1 | 1067544 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2] | O=C2CCC4=O.c13cccc5n1.c14ccccc1.N23.C5O |
Cc1csc(=O)n1CCC(=O)N1CCCC1c1ccccc1 | 483312 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1csc(=O)n13.N12CCCC14.c14ccccc1.C3CC2=O |
Cc1ccc(CNC(=O)c2scnc2C)c(C)c1 | 654252 | [C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc6c(C)c1.c15scnc1C.C35=O.C46.N34 |
CCc1cc(C(=O)NC2CCN(C(=O)OC)CC2)sc1C | 784461 | [C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C] | c18cc7sc1C.C16CCN5CC1.C47=O.C35=O.CC8.N46.O3C |
CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 | 402738 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17ccc(S5(=O)=O)cc1.c16ccc(F)c(F)c1.CC3=O.N34.C47.N56 |
COc1ccc(COC2CN(C(=O)c3ccccc3F)C2)cc1F | 860630 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][F] | c17ccc9cc1F.c18ccccc1F.C16CN4C1.C48=O.CO7.C59.O56 |
CC(=O)NC(C(=O)OC1CCCCCC1)C1CCCC1 | 1046727 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | C14CCCCCC1.C56C2=O.C16CCCC1.CC3=O.N35.O24 |
O=C(CCn1cnnn1)N1CCOC(Cc2cccc(F)c2)C1 | 1693187 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] | N13CCOC5C1.c16cccc(F)c1.O=C3CC4.n14cnnn1.C56 |
CN(CCCNC(=O)C1CCCO1)S(C)(=O)=O | 518470 | [C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CCCO1.C3CC4.S5(C)(=O)=O.CN35.C26=O.N24 |
COC(C)(C)CNC(=O)N1CCC(OCc2ccccc2F)CC1 | 1448606 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N14CCC7CC1.c19ccccc1F.C5(C)(C)C8.C34=O.CO5.N38.O67.C69 |
Cc1ccc(CN2CCC3C2CCC(=O)N3CC2CC2)s1 | 1492143 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring2] | N14CCC2C1CCC(=O)N25.Cc1ccc6s1.C17CC1.C46.C57 |
C=CCOC(C)C(=O)NCc1nc(-c2cccs2)no1 | 692682 | [C][=C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c17nc8no1.C5(C)C3=O.c18cccs1.C=CC4.O45.N36.C67 |
COCC1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1 | 1885015 | [C][O][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2] | C19CCN4CC1.C18CCN5C1.C7(C)(C)C.C48=O.C35=O.CO6.C69.O37 |
O=C(c1cccc(NCC=Cc2ccco2)c1)N1CCCC(O)C1 | 1481655 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c16cccc5c1.N13CCCC(O)C1.C=7c1ccco1.O=C36.C4C=7.N45 |
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C#N)cc1C | 1567970 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C] | O4S(=O)(=O)c1ccc(C#N)cc1C.c13cc(C#N)ccc14.CC2.O23 |
CCC(CC)NC(=O)C1CCCN(c2cn[nH]c(=O)c2)C1 | 877087 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][=N] | C16CCCN5C1.c15cn[nH]c(=O)c1.CCC4CC.C36=O.N34 |
Cc1nn(CC(=O)NCc2ccco2)c(N)c1C#N | 1270783 | [C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][S][C][#N] | Cc1nn5c(N)c1C#N.c16ccco1.C5C3=O.N34.C46 |
Cc1ncsc1CNc1nnc(Cc2ccccc2F)o1 | 1539776 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N] | c17ccccc1F.Cc1ncsc15.c14nnc6o1.C35.N34.C67 |
CC(C)CNC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl | 1612101 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Cl] | c16cc(S5(=O)=O)ccc1Cl.CC(C)C3.C26=O.C4(C)C.N23.N45 |
CN(Cc1nccn1C(F)F)C(=O)c1ccn(C)c(=O)c1 | 404396 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | c14ccn(C)c(=O)c1.c16nccn15.CN23.C5(F)F.C24=O.C36 |
CC(=O)c1cc(C)cc(CCNC(=O)OC(C)(C)C)c1 | 1475708 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c16cc7cc(C)c1.C4(C)(C)C.CC6=O.C7C5.C23=O.N35.O24 |
CC(=O)c1c(F)cccc1N(C)Cc1cscn1 | 576881 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1] | c14c3cccc1F.c15cscn1.CC4=O.N23C.C25 |
Cc1cc(NC(=O)Cc2cccc(F)c2)sn1 | 1188461 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][N][=Ring1][S] | c15cccc(F)c1.Cc1cc4sn1.C3(=O)C5.N34 |
C=CCNC(=O)Cn1c(Cc2ccccc2)nc2ccccc21 | 233269 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n15c6nc2ccccc21.c17ccccc1.C3(=O)C5.C=CC4.N34.C67 |
CCOc1ccccc1-c1ncc(C(N)=O)c(N)n1 | 1132203 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2] | c15ncc4c(N)n1.c13ccccc15.C4(N)=O.CC2.O23 |
O=C(Nc1cccc(NC(=O)C2CC2)c1)c1noc2c1CCCC2 | 536474 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c17noc2c1CCCC2.c15cccc6c1.O=C37.C48=O.C18CC1.N35.N46 |
C#CCCN1CCN(C(=O)Nc2nccs2)CC1 | 1661326 | [C][#C][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N15CCN3CC1.c16nccs1.C#CCC5.C34=O.N46 |
CCOCCNC(=O)Cc1cc(Cl)ccc1Cl | 1225521 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.C2(=O)C6.C4C5.CC3.O34.N25 |
CCC1CN(C(=O)CCc2nc(-c3ccsc3)no2)CCO1 | 413260 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] | C15CN4CCO1.c16nc7no1.C4(=O)CC6.c17ccsc1.CC5 |
CCOC(=O)CC(NC)C(=O)c1ccc2[nH]c(=O)oc2c1 | 976740 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)oc2c1.C3(=O)CC5C6=O.CC4.O34.N5C |
Cc1csc(CNc2cccc(COCC3CCCCO3)c2)n1 | 1747199 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][Branch1][N][C][O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c17cccc%10c1.Cc1csc9n1.C18CCCCO1.C69.N67.C4%10.O45.C58 |
CCN(CC(F)(F)F)C(=O)CN1CC(Cc2ccccc2)CC1=O | 1472813 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O] | N16CC7CC1=O.c18ccccc1.C5C(F)(F)F.C3(=O)C6.N345.CC4.C78 |
CC1CC1C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O | 1307332 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c14cccn6c1=O.c17ccc(F)cc1.CC1CC15.C35=O.N34.C67 |
Cc1nc(-c2ccc(NC(=O)NCC(=O)N3CCCC3)cc2)cs1 | 587399 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | c19ccc8cc1.Cc1nc9cs1.N16CCCC1.C7C6=O.C45=O.N48.N57 |
Cc1nn(C)c(C)c1CC(=O)NC(C#N)c1ccccc1F | 1883879 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nn(C)c(C)c14.c15ccccc1F.C4C2=O.C35C#N.N23 |
CC1CCC(NC(=O)c2cccc(F)c2F)CC1 | 745527 | [C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c15cccc(F)c1F.CC1CCC4CC1.C35=O.N34 |
O=C(CN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1 | 752587 | [O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N14CCN5CC1.c16ccc(Cl)cc1.c15ncccn1.O=C3C4.N36 |
CN(C)C(=O)c1ccc(NCC(=O)N2CCCCCC2)cc1 | 897783 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c17ccc6cc1.N14CCCCCC1.C5C4=O.CN3C.C37=O.N56 |
CCCN(CCC)C(=O)c1cnc(-c2cccnc2)nc1N | 1138237 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c16cnc7nc1N.c17cccnc1.CCC4.N345.C5CC.C36=O |
CC(=O)N1CCCC1CCc1ccc(-c2cncnc2)nn1 | 1027278 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N] | c15ccc6nn1.N13CCCC14.c16cncnc1.CC3=O.C4C5 |
Cc1nc2ncc3c(n2n1)CC(c1ccco1)CC3=O | 1699126 | [C][C][N][=C][N][=C][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=O] | Cc1nc2ncc3c(n2n1)CC4CC3=O.c14ccco1 |
COCCNC(=O)Cn1nnnc1-c1ccc(Cl)cc1 | 345019 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.n15nnnc16.C2(=O)C5.C3C4.CO3.N24 |
CC(=O)NCCC1CCCCN1S(=O)(=O)c1cc(F)ccc1C | 1153884 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(F)ccc1C.C15CCCCN14.CC2=O.C3C5.N23 |
Cc1n[nH]c(SCc2ccc(NC(=O)c3ccco3)cc2)n1 | 328475 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch2][S][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c18ccc6cc1.Cc1n[nH]c9n1.c17ccco1.C47=O.S59.C58.N46 |
O=C(Nc1ccc(SC2CCCC2)cc1)NC1CCCNC1=O | 1089246 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][C][C][N][C][Ring1][=Branch1][=O] | c15ccc8cc1.C16CCCNC1=O.C17CCCC1.O=C34.N35.S78.N46 |
Cc1c(Cl)cccc1-n1ccn2c(SCC#N)nnc2c1=O | 1652940 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=C][N][C][Branch1][Branch1][S][C][C][#N][=N][N][=C][Ring1][=Branch2][C][Ring1][=N][=O] | n14ccn2c5nnc2c1=O.Cc1c4cccc1Cl.C3C#N.S35 |
Cc1cccc(C)c1NC(=O)c1csc(Nc2cccnc2)n1 | 837394 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N] | Cc1cccc(C)c15.c17csc4n1.c16cccnc1.C37=O.N35.N46 |
Cc1ccc(Cl)c(OC(C)(C)C(=O)NCc2ccccn2)c1 | 133238 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(Cl)c5c1.C4(C)(C)C3=O.c17ccccn1.O45.N36.C67 |
O=C1OC(C(=O)OCc2nccs2)Cc2ccccc21 | 670562 | [O][=C][O][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=C1OC5Cc2ccccc21.c16nccs1.C35=O.O34.C46 |
C#CCNC(=O)C1CCN(c2nc3ccccc3n2CC=C)CC1 | 221840 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][C][Ring2][Ring1][C] | c16nc2ccccc2n18.C17CCN6CC1.C#CC5.C47=O.C8C=C.N45 |
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