SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC)C(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1 | 570205 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][P] | N15CCC%12CC1.N389.C35=O.C6%12=O.C%10C%11.C74=O.C14CC1.CC8.C9C.N6%10.N7%11 |
COC(=O)c1sccc1NC(=O)c1cc2ccc(C)cc2nc1C | 448935 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C] | c17cc2ccc(C)cc2nc1C.c16sccc15.C36=O.C47=O.CO3.N45 |
Cc1csc(CNc2ccc(OCCO)nc2)n1 | 1463942 | [C][C][=C][S][C][Branch1][P][C][N][C][=C][C][=C][Branch1][Branch1][O][C][C][O][N][=C][Ring1][#Branch2][=N][Ring1][P] | c16ccc4nc1.Cc1csc7n1.C3CO.C57.N56.O34 |
CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1 | 263628 | [C][C][Branch1][C][C][N][Branch1][C][C][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][Ring1][Branch1][=C][Ring1][=C] | S5(=O)(=O)c1ccc(Cl)c6c1.N13CCCC1.CC4C.N45C.C36=O |
Cc1cccn2c(CNc3nnc(C(F)F)s3)cnc12 | 1548687 | [C][C][=C][C][=C][N][C][Branch1][P][C][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][=C][N][=C][Ring2][Ring1][Ring1][Ring1][#C] | Cc1cccn2c6cnc12.c15nnc7s1.C7(F)F.C46.N45 |
COC(=O)c1[nH]c(C(=O)OC)c(Cl)c(=O)c1Cl | 114428 | [C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=Ring1][N][Cl] | c14[nH]c5c(Cl)c(=O)c1Cl.C24=O.C35=O.CO2.O3C |
CC(C)NC(=O)C(C)n1nc(-c2ccc(F)cc2)ccc1=O | 592331 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][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)C5C.CC4C.N34 |
CCc1nn(C)c2[nH]nc(NC(=O)c3ccnc(OC4CCC4)c3)c12 | 1376849 | [C][C][C][=N][N][Branch1][C][C][C][NH1][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c1%10nn(C)c2[nH]nc8c12.c19ccnc6c1.C17CCC1.C59=O.CC%10.N58.O67 |
COc1ccc(N2Cc3nc(=O)n(CC4CCCCC4)n3C2=O)cc1 | 1814214 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][C][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=N][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N18Cc2nc(=O)n6n2C1=O.c15ccc8cc1.C17CCCCC1.CO5.C67 |
CC1CN(Cc2nc(-c3ccsc3)no2)CC(C)(C)O1 | 985768 | [C][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)(C)O1.c15nc6no1.c16ccsc1.C45 |
Cc1csc(SCC(=O)c2ccc(C)s2)n1 | 457221 | [C][C][=C][S][C][Branch1][P][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][#C] | Cc1csc5n1.c14ccc(C)s1.C3C4=O.S35 |
COc1ccc(CNC(=O)C2CCCN(c3nccc(C)n3)C2)cc1 | 44335 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C18CCCN7C1.c17nccc(C)n1.C48=O.CO5.C69.N46 |
COC1CCN(C(=O)C2CCC2)C1Cc1ccccc1 | 1930045 | [C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCN3C16.c17ccccc1.C15CCC1.C35=O.CO4.C67 |
C=C(C)Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C | 1586685 | [C][=C][Branch1][C][C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c3nc2c1c(=O)n(C)c(=O)n2C.N13CCCCCC1.C=C(C)C4 |
Cc1cc(C)n(-c2nc(CCNC(=O)c3cc(C)oc3C)cs2)n1 | 1283611 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][S][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n8n1.c16cc(C)oc1C.c18nc7cs1.C7C5.C46=O.N45 |
CCn1cc(-c2nc(CNC(C)=O)cc(=O)[nH]2)c2ccccc21 | 365231 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][=C][C][=Branch1][C][=O][NH1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15cc7c2ccccc21.c17nc6cc(=O)[nH]1.C3(C)=O.CC5.C46.N34 |
CN(C)c1cnn(CC(=O)NCc2cnc3ccccc3c2)c(=O)c1 | 1620164 | [C][N][Branch1][C][C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1] | c18cnc2ccccc2c1.c16cnn7c(=O)c1.C7C4=O.CN6C.N45.C58 |
COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)C(C)C)CC1 | 526918 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O] | c14ccc(Cl)cc15.N12CCN3CC1.C3(=O)C(C)C.C25=O.CO4 |
Cc1nc(C2COCCN2C(=O)c2cccn2C)cs1 | 1929411 | [C][C][=N][C][Branch2][Ring1][Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][S][Ring2][Ring1][Ring1] | C15COCCN13.Cc1nc5cs1.c14cccn1C.C34=O |
CCCCNC(=O)c1ccc(CNC(=O)Nc2ccccn2)cc1 | 1229045 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c19ccc%10cc1.c18ccccn1.CCCC6.C39=O.C45=O.N36.C7%10.N47.N58 |
CC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)C | 972588 | [C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14ccc6cc1.CC3C2=O.S5(C)(=O)=O.N56C.N2(C)C.O34 |
C=CCCCN(C)C(=O)c1cnn(-c2ccc(F)cc2)c1CC | 1119600 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][C] | c15cnn7c16.c17ccc(F)cc1.C=CCCC4.N34C.C35=O.C6C |
COc1cc(CNc2ccc(C#N)cn2)ccc1O | 518129 | [C][O][C][=C][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][S][O] | c13cc6ccc1O.c15ccc(C#N)cn1.CO3.C46.N45 |
Cc1cc(Nc2ncnc(NCC3CCCO3)c2N)no1 | 537031 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][N][=N][O][Ring2][Ring1][Ring2] | c16ncnc7c1N.Cc1cc5no1.C18CCCO1.N56.N47.C48 |
CC(Cc1ccccc1F)NC(=O)C(C)NC(=O)c1cccs1 | 737229 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc1F.C2(=O)C5C.c16cccs1.CC4C7.C36=O.N24.N35 |
NC(=O)c1csc(C(=O)Oc2cccc(Br)c2)c1 | 1583525 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C] | c14cccc(Br)c1.c16csc5c1.NC6=O.C35=O.O34 |
COc1c(C2CCCN2C(=O)c2sccc2C2CC2)c(C)nn1C | 1010551 | [C][O][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] | c14c6c(C)nn1C.C16CCCN13.c15sccc17.C35=O.C17CC1.CO4 |
Cc1sc(=O)n(CC(=O)Nc2cc(F)cc(F)c2)c1C | 1834476 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring2][Ring1][C][C] | Cc1sc(=O)n5c1C.c14cc(F)cc(F)c1.C5C3=O.N34 |
CCc1cc(C#N)c(NC(=O)c2cc(OC)c(OC)cc2C)s1 | 1297139 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][S][Ring2][Ring1][Branch1] | c17cc4c5cc1C.c18cc(C#N)c6s1.C37=O.CC8.N36.O4C.O5C |
COc1ccc(C)cc1NC(=O)COc1cccc(C(C)=O)c1 | 78283 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | c14ccc(C)cc16.c15cccc7c1.C2(=O)C3.C7(C)=O.CO4.N26.O35 |
COC(=O)C1CC(=O)N(c2ccc3c(c2)oc2ccccc23)C1 | 614531 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c16ccc2c(c1)oc1ccccc12.C15CC(=O)N6C1.C45=O.CO4 |
CC(NC(=O)CNC(=O)c1ccc(O)cc1)C(C)(C)c1ccccc1 | 1460597 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(O)cc1.CC4C7(C)C.c17ccccc1.C2(=O)C5.C36=O.N24.N35 |
C=CCCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 | 1129452 | [C][=C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)C(=O)NCC2.C=CCCC3.N34C |
C=CCc1ccc(OC(=O)c2cnn(CC)c2)c(OC)c1 | 1067958 | [C][=C][C][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c18ccc4c5c1.c16cnn7c1.C=CC8.C36=O.O34.C7C.O5C |
O=C1COc2c(cccc2C(=O)NCCCc2cccc(F)c2)N1 | 922923 | [O][=C][C][O][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring2][Ring1][#Branch1] | O=C1COc2c5cccc2N1.c16cccc(F)c1.C4CC6.C35=O.N34 |
CC(=O)NC1CCCN(C(=O)c2ccc(Br)cn2)C1 | 834851 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][#C] | C15CCCN4C1.c16ccc(Br)cn1.CC3=O.C46=O.N35 |
COc1ccc(OC)c(NC(=O)CCn2c(C)nc3ccccc32)c1 | 1596739 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | n18c(C)nc2ccccc21.c15ccc6c7c1.C4(=O)CC8.CO5.O6C.N47 |
Cc1cnn(CCC(=O)N2CCN(CC(C)O)CC2)c1 | 990961 | [C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1] | N13CCN4CC1.Cc1cnn5c1.C5CC3=O.C4C(C)O |
Cc1nc2n(n1)CC(CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)N2 | 1642827 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | Cc1nc2n(n1)CC5C(=O)N2.c14ccc(C)c(Cl)c1.C5C3=O.N34 |
NC(=O)C(NC(=O)C1CC1c1ccc(F)cc1)c1ccccc1 | 1667776 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccccc1.NC(=O)C35.C14CC16.C24=O.N23 |
CC(=O)c1ccc(Cl)c(S(=O)(=O)NCC(C)C)c1 | 426654 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c14ccc(Cl)c(S3(=O)=O)c1.C2C(C)C.CC4=O.N23 |
CCC(C)NC(=O)c1ccc(SCc2csc(C)n2)cc1 | 358365 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc8cc1.c17csc(C)n1.CCC4C.C36=O.N34.S58.C57 |
Cc1ccc(F)cc1NC(=O)CSc1nnc(C(C)C)o1 | 452239 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2] | Cc1ccc(F)cc14.c16nnc5o1.C2(=O)C3.C5(C)C.N24.S36 |
COCc1nc(COc2ccc(Cl)cc2)sc1CO | 1243365 | [C][O][C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][=C][C][O] | c16nc7sc18.c15ccc(Cl)cc1.CO3.C36.C47.O45.C8O |
CCC(=O)Nc1cccc(OCC(=O)Nc2ccc(C(C)=O)cc2)c1 | 514918 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c17cccc6c1.c18ccc9cc1.CCC3=O.C5C4=O.C9(C)=O.N37.O56.N48 |
CC(=O)NC(C)(C)c1noc(COc2ccccc2C(C)(C)C)n1 | 1039829 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][P] | c15ccccc19.c17noc8n1.C67(C)C.C9(C)(C)C.CC3=O.N36.C48.O45 |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cc1 | 1075339 | [C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc2c(c1)nc6n2C.Cc1ccc(S4(=O)=O)cc1.C16CC1.N45 |
CC(CN1CCOCC1)NC(=O)Nc1cccc2cccnc12 | 1828600 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2cccnc12.N16CCOCC1.CC5C6.C34=O.N35.N47 |
C=CCNC(=O)c1cc(OC)c(OC)cc1OC | 1615474 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C] | c17cc3c4cc15.C=CC6.C27=O.N26.O3C.O4C.O5C |
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N(C)C | 609933 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc(S5(=O)=O)cc16.c17ccco1.C36=O.N3(C)C.N45.C47 |
COc1ccccc1OCc1c(C#N)nnn1CC(C)C | 841478 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Ring1][C][#N][N][=N][N][Ring1][#Branch1][C][C][Branch1][C][C][C] | c16c(C#N)nnn15.c13ccccc14.C5C(C)C.CO3.O24.C26 |
Fc1ccc(Cn2cc(-c3noc(C4CCCC4)n3)nn2)cc1 | 872341 | [F][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][N][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Fc1ccc6cc1.n15cc7nn1.c17noc8n1.C18CCCC1.C56 |
COc1ccnc(CC2COc3ccccc3C2)c1 | 1740894 | [C][O][C][=C][C][=N][C][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][P] | C16COc2ccccc2C1.c14ccnc5c1.CO4.C56 |
Cc1ccc(N)c(S(=O)(=O)N2CCCC2)c1C | 1815236 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C] | Cc1ccc(N)c(S3(=O)=O)c1C.N13CCCC1 |
c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1 | 33956 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | c15nc4c2ccccc2n1.c1ccc5nc1.N14CCOCC1 |
CC(=O)N1CCC(c2nc3ccccc3n2C)CC1 | 469526 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][S] | c15nc2ccccc2n1C.N14CCC5CC1.CC4=O |
OCc1nc2ccccc2n1-c1ccc(Cl)cn1 | 882036 | [O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c13nc2ccccc2n14.c14ccc(Cl)cn1.OC3 |
Cc1[nH]c(SCC(=O)NC(C)C)nc1Cc1ccccc1 | 92021 | [C][C][NH1][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1[nH]c7nc15.c16ccccc1.C4C2=O.C3(C)C.S47.N23.C56 |
O=C(COc1ncnc2ccccc12)c1ccc(F)c(F)c1 | 900549 | [O][=C][Branch1][P][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ncnc2ccccc12.c15ccc(F)c(F)c1.O=C5C3.O34 |
O=C(Cc1cccs1)N1CCN(C(=O)c2cccs2)CC1 | 162971 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16cccs1.c15cccs1.O=C3C6.C45=O |
CCOc1nc(NCCO)nc(Nc2ccccc2F)n1 | 105296 | [C][C][O][C][=N][C][Branch1][Branch1][N][C][C][O][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][C] | c14nc6nc7n1.c18ccccc1F.C5CO.CC3.O34.N56.N78 |
CCc1nnc(CNc2ccc(Cl)cc2C(=O)NC)o1 | 1153395 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][O][Ring2][Ring1][C] | c15ccc(Cl)cc16.c17nnc8o1.C36=O.CC7.C48.N45.N3C |
COC1CCCC1NC(=O)Nc1cc(C)cc(C)n1 | 1563446 | [C][O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c15cc(C)cc(C)n1.C14CCCC16.C23=O.CO4.N26.N35 |
Cn1c(NCCCOCc2ccccc2)c(C#N)c(=O)n(C)c1=O | 412671 | [C][N][C][Branch1][#C][N][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c6c(C#N)c(=O)n(C)c1=O.c17ccccc1.C5CC3.N56.O34.C47 |
CCn1c(CN2CCOCC2)nc2cc(NC(=O)CC(C)C)ccc21 | 290132 | [C][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Ring2][Ring1][#Branch1] | n16c7nc2cc5ccc21.N14CCOCC1.C3(=O)CC(C)C.CC6.C47.N35 |
O=C(NCCn1cccc1)C1CCN(C(=O)C2CCCC2)CC1 | 1746391 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | C16CCN4CC1.n18cccc1.C17CCCC1.O=C36.C5C8.C47=O.N35 |
CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccc(O)c1 | 17667 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | C3(=O)C1=C(c2ccccc2)NC(=O)NC15.c15cccc(O)c1.CC4.O34 |
CC(=O)N1CCN(C(=O)CCn2cnc3ccccc32)CC1 | 408478 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | n16cnc2ccccc21.N14CCN5CC1.C5(=O)CC6.CC4=O |
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccccc1F | 1811951 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c15nc6no1.c16cccnc1.O=C3CC5.N34 |
CCC(=O)N1CC2CN(Cc3cccc(F)c3)C(=O)C2C1 | 1491690 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Ring1][P] | N14CC2CN5C(=O)C2C1.c16cccc(F)c1.CCC4=O.C56 |
Cn1c(=O)oc2cc(NS(=O)(=O)c3ccc4c(c3)CCO4)ccc21 | 1128364 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccc2c(c1)CCO2.Cn1c(=O)oc2cc6ccc21.N56 |
CCSc1ccc(C(=O)N(C(C)C)C2CCOCC2)cc1 | 1556865 | [C][C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.C16CCOCC1.C37=O.N346.C4(C)C.CC5.S58 |
O=C(CN1C(=O)COc2ccccc21)NC1(c2ccccc2)CCC1 | 1849319 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | O=C3CN1C(=O)COc2ccccc21.c15ccccc1.C145CCC1.N34 |
COc1cc(NC(=O)N2CCCC(C)CC2)ccc1N1CCCC1=O | 1861686 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1][=O] | c15cc6ccc17.N14CCCC(C)CC1.N17CCCC1=O.C34=O.CO5.N36 |
CCCS(=O)(=O)N(Cc1cnc2ccccn12)c1ccccc1 | 1524654 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnc2ccccn12.CCCS4(=O)=O.c15ccccc1.N345.C36 |
CCOC(=O)CN(Cc1ccccc1)C(=O)C1CCCO1 | 907241 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c18ccccc1.C17CCCO1.C2(=O)C5.N356.C37=O.CC4.O24.C68 |
CCOC(=O)C1CCCN(S(=O)(=O)c2cnn(CC)c2C)C1 | 63829 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][C][Ring1][P] | S5(=O)(=O)c1cnn7c1C.C16CCCN5C1.C36=O.CC4.O34.C7C |
COc1ccnc(N2CCN(C(=O)c3cccc4c3OCO4)CC2)n1 | 1862431 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][Ring1][P][=N][Ring2][Ring1][#Branch1] | c18cccc2c1OCO2.c16ccnc7n1.N17CCN5CC1.C58=O.CO6 |
COc1cccc2cc(C(=O)N3CCC(OC)CC3)oc12 | 1650451 | [C][O][C][=C][C][=C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16cccc2cc7oc12.N14CCC5CC1.C47=O.CO6.O5C |
COCC(=O)NCC#Cc1cccc(C(F)(F)F)c1 | 759431 | [C][O][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C4C#Cc1cccc5c1.C3C2=O.C5(F)(F)F.CO3.N24 |
N#CC1(C(=O)N2CCCC(CNC(=O)c3ccccc3)C2)CCCC1 | 1076193 | [N][#C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][C][C][C][Ring2][Ring1][#Branch1] | N#CC17CCCC1.N14CCCC9C1.c18ccccc1.C47=O.C58=O.C69.N56 |
Cc1nnc2n1CC(CNc1ncc(C(F)(F)F)cc1Cl)CC2 | 949637 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Ring1] | Cc1nnc2n1CC5CC2.c14ncc6cc1Cl.C6(F)(F)F.C35.N34 |
CCN(CC)C(=O)CNC(=O)NC1CCc2cc(F)ccc21 | 957425 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N5C1CCc2cc(F)ccc21.C3(=O)C8.N367.C45=O.CC6.C7C.N48 |
Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl | 82627 | [N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][Cl] | Nc1cc(S3(=O)=O)ccc1Cl.c14ccccc1Cl.N34 |
CCS(=O)(=O)c1ccc(-c2cc(C(C)=O)c(C)s2)cc1 | 1886734 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][S][Ring1][=Branch2][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc4cc1.c14cc3c(C)s1.C3(C)=O |
CC1CCc2sc3ncn4nc(C(=O)NCCCO)nc4c3c2C1 | 1590778 | [C][C][C][C][C][S][C][N][=C][N][N][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Ring1][N][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] | CC1CCc2sc3ncn4nc7nc4c3c2C1.C6CCO.C57=O.N56 |
Cc1c(C(=O)NCC2COCCO2)oc2c(F)cccc12 | 224488 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][Ring1][=Branch1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c5oc2c(F)cccc12.C16COCCO1.C35=O.N34.C46 |
C=CCNC(=O)NCc1ccc(Br)cc1F | 994877 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c16ccc(Br)cc1F.C=CC4.C23=O.N24.N35.C56 |
CCn1ccc(CNC(=O)c2ccc(Cl)cc2)n1 | 63407 | [C][C][N][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S] | c15ccc(Cl)cc1.n16ccc7n1.C35=O.CC6.C47.N34 |
CC(=O)N1CCC(c2nc(C)cc(NCc3ccccc3)n2)C1 | 300293 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][Ring2][Ring1][Ring2] | c18nc6cc(C)n1.N14CCC8C1.c17ccccc1.CC4=O.N56.C57 |
O=C(NCCOc1cccc(F)c1)NC(C1CC1)C1CC1 | 415336 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c15cccc(F)c1.O=C23.C6C4.C789.C18CC1.C19CC1.N26.O45.N37 |
CCOc1ccc(-c2c(C)cn(CC)c(=O)c2C#N)cc1 | 708819 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][=C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c16c(C)cn5c(=O)c1C#N.c14ccc6cc1.CC3.O34.C5C |
COc1cc2c(c(O)c1C(C)=O)CCC(C)(C)O2 | 1241426 | [C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=C] | c13cc2c(c(O)c14)CCC(C)(C)O2.C4(C)=O.CO3 |
Cc1sc(NC(=O)c2ccccc2C(F)(F)F)c(C(N)=O)c1C | 1083222 | [C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Branch1][C] | Cc1sc4c6c1C.c15ccccc17.C7(F)(F)F.C35=O.C6(N)=O.N34 |
COCCN(C)S(=O)(=O)c1cc(C)cc(F)c1 | 1075728 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S4(=O)(=O)c1cc(C)cc(F)c1.C2C3.N34C.CO2 |
CCN1C(=O)CCc2cc(C(=O)N3CCOCC3)ccc21 | 858229 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CCN1C(=O)CCc2cc5ccc21.N14CCOCC1.C45=O |
CC(C)(CNC(=O)OC(C)(C)C)NC(=O)CC1(O)CCCCC1 | 1065478 | [C][C][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1] | C18(O)CCCCC1.CC6(C)C7.C5(C)(C)C.C4(=O)C8.C23=O.N37.O25.N46 |
Cc1ccc(CC(=O)N2CCNC(=O)C2C)cc1C | 254427 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=C][Ring1][P][C] | Cc1ccc4cc1C.N13CCNC(=O)C1C.C4C3=O |
Cc1nc(C2CCN(c3nccc(C4CCCC4)n3)CC2)cc(=O)[nH]1 | 1152188 | [C][C][=N][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][C][Ring1][P][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1nc6cc(=O)[nH]1.C16CCN5CC1.c15nccc7n1.C17CCCC1 |
Cc1ncc(N)cc1C(=O)N1CCc2ccccc21 | 503964 | [C][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.Cc1ncc(N)cc14.C34=O |
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