SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCc1nn(CC(=O)Nc2ccccc2CC)c(=O)o1 | 1460708 | [C][C][C][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][C] | c16nn5c(=O)o1.c14ccccc17.C5C3=O.CCC6.N34.C7C |
CCN(CC1COc2ccccc2O1)C(=O)NCc1nncn1CC | 624832 | [C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C] | C19COc2ccccc2O1.c1%10nncn18.N356.C34=O.CC5.C69.N47.C7%10.C8C |
Cc1nc2cc(NC(=O)N(Cc3nccs3)C3CC3)ccc2s1 | 1471989 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nc2cc7ccc2s1.c19nccs1.C45=O.N568.C18CC1.N47.C69 |
N#Cc1cccc(OCC2COC3CN(c4ncc(F)cn4)CC23)c1 | 1514252 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][C][O][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][#C][Ring1][N][=C][Ring2][Ring1][#Branch1] | C18COC2CN7CC12.N#Cc1cccc6c1.c17ncc(F)cn1.O56.C58 |
Cc1cc(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)on1 | 741008 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][O][N][=Ring2][Ring1][Branch1] | c18ccc(Cl)cc1.Cc1cc6on1.c17nc8cs1.C46=O.N45.C57 |
CC(C)C(C)NC(=O)CN(c1ccccc1F)S(=O)(=O)C(C)C | 1332969 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c16ccccc1F.S5(=O)(=O)C(C)C.CC(C)C3C.C2(=O)C4.N456.N23 |
Cc1cnc(NCCc2ccccc2)nc1-c1cnn(C)c1 | 320079 | [C][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1cnc4nc16.c15ccccc1.c16cnn(C)c1.C3C5.N34 |
CCCNC(=O)Nc1ccccc1-n1cc(Br)cn1 | 579871 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c15ccccc16.n16cc(Br)cn1.CCC4.C23=O.N24.N35 |
CCOC1CCCN(C(=O)NCc2cn(-c3ccccc3)nn2)C1 | 1296680 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring2][Ring1][Branch1] | C17CCCN4C1.c19cn%10nn1.c1%10ccccc1.C45=O.CC6.O67.N58.C89 |
Cc1nonc1OCCn1nnc(-c2ccccc2)n1 | 16302 | [C][C][=N][O][N][=C][Ring1][Branch1][O][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | Cc1nonc14.n15nnc6n1.c16ccccc1.C3C5.O34 |
COCCN1C(=O)NC(c2ccc(F)cc2)C(C(=O)OC)=C1C | 194382 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C] | N15C(=O)NC6C(C3=O)=C1C.c16ccc(F)cc1.C4C5.CO4.O3C |
CCOC(=O)c1cnc(COc2ccc(OC)cc2)nc1N | 797997 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][S][N] | c18cnc9nc1N.c16ccc7cc1.C38=O.CC4.O34.C59.O56.O7C |
CCc1noc(CC)c1CC(=O)Nc1ccccc1C(=O)OC | 1293453 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c16noc7c18.c14ccccc15.C8C3=O.C25=O.CC6.C7C.N34.O2C |
Brc1ccc(C2CN(CCc3ccncc3)CCO2)cc1 | 853415 | [Br][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Brc1ccc6cc1.C16CN4CCO1.c15ccncc1.C4C5 |
CCc1ccccc1NC(=O)C1CC(=O)N(C2CC2)C1 | 249404 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c16ccccc14.C15CC(=O)N7C1.C35=O.C17CC1.CC6.N34 |
CC(Oc1ccccc1Cl)C(=O)n1ncc(C#N)c1N | 811696 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N] | CC2C(=O)n1ncc(C#N)c1N.c13ccccc1Cl.O23 |
COc1ncccc1CNC(=O)c1ccc(Cn2cccn2)cc1 | 416526 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c14ncccc18.c16ccc9cc1.n17cccn1.C36=O.CO4.C58.N35.C79 |
CN(Cc1nnc2n1CCC2)C(=O)C1Cc2ccccc2C(=O)O1 | 1832203 | [C][N][Branch1][=C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C15Cc2ccccc2C(=O)O1.c16nnc2n1CCC2.CN34.C35=O.C46 |
Cc1ccc(NC(=O)COCC2CCOC2)cc1Cl | 1690862 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][P][Cl] | Cc1ccc6cc1Cl.C17CCOC1.C3(=O)C4.N36.O45.C57 |
NS(=O)(=O)c1cc(C(=O)NCCCNc2ccccc2)cs1 | 994599 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | NS(=O)(=O)c1cc7cs1.c16ccccc1.C4CC5.C37=O.N34.N56 |
Cn1cnc(CNC(=O)NCCCn2ccc3ccccc32)n1 | 1920941 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | n18ccc2ccccc21.Cn1cnc9n1.C7CC8.C45=O.C69.N46.N57 |
CCN(Cc1ccccc1Cl)C(=O)C1Cc2ccccc2C(=O)O1 | 608259 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C16Cc2ccccc2C(=O)O1.c17ccccc1Cl.N345.C36=O.CC4.C57 |
Cc1cccc(Cn2nc(C)cc2NC(=O)c2cnccn2)c1 | 47421 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.n16nc(C)cc14.c15cnccn1.C35=O.C67.N34 |
O=C(CCc1cccs1)NCc1ccccc1CN1CCOCC1 | 368970 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N14CCOCC1.O=C2CC5.c15cccs1.N23.C36.C47 |
COc1ccc(Cl)cc1CNC(=O)Cc1c[nH]c2ccccc12 | 1832595 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17c[nH]c2ccccc12.c14ccc(Cl)cc16.C3(=O)C7.CO4.C56.N35 |
O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1 | 1762125 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][O][N][=C][Ring1][#C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c14ccc5c2nonc12.N15CCOCC1.C16CCCC1.O=C36.N34 |
COC(=O)CC1CN(C(=O)OC(C)(C)C)CCO1 | 1218975 | [C][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][C][O][Ring1][=N] | C16CN4CCO1.C2(=O)C6.C5(C)(C)C.C34=O.CO2.O35 |
O=C(NC1CCCC1)c1cc(-n2ccnc2)ccc1F | 1099236 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c15cc6ccc1F.C14CCCC1.n16ccnc1.O=C35.N34 |
O=C(Cn1nnc(-c2ccccc2)n1)c1cc2ccccc2o1 | 160358 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c13cc2ccccc2o1.n14nnc5n1.c15ccccc1.O=C3C4 |
O=C1CC(C(=O)NCCc2cccc(F)c2)c2ccccc2N1 | 239135 | [O][=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][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] | O=C1CC(C3=O)c2ccccc2N1.c15cccc(F)c1.C4C5.N34 |
Cc1ocnc1C(=O)NC1(C)Cc2ccccc2C1 | 1433619 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14(C)Cc2ccccc2C1.Cc1ocnc15.C35=O.N34 |
CCc1sc2ncc(N)n2c1-c1cc(OC)ccc1OC | 474181 | [C][C][C][S][C][=N][C][=C][Branch1][C][N][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c15sc2ncc(N)n2c16.c16cc3ccc14.CC5.O3C.O4C |
Cc1ccc(N2CC(C(=O)n3nc(C)cc3C)CC2=O)cc1 | 24401 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | C4(=O)n1nc(C)cc1C.Cc1ccc5cc1.N15CC4CC1=O |
CC(C)Oc1ccc(NC(=O)NCc2nncn2C2CC2)c(F)c1 | 1284939 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c16ccc8c(F)c1.c19nncn1%10.CC5C.C34=O.C1%10CC1.O56.N38.N47.C79 |
CCNC(=O)NCc1ccc(C(=O)c2cccs2)s1 | 1283683 | [C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][N] | c19ccc7s1.c18cccs1.C34=O.C78=O.CC5.N35.N46.C69 |
Cc1nccn1-c1ccc(C(C)NC(=O)N2CCC(C)(C)C2)cc1 | 1291859 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.N14CCC(C)(C)C1.Cc1nccn17.C56C.C34=O.N35 |
O=C(Nc1ccccc1F)C1CCCN(C(=O)c2ccc(F)cc2)C1 | 231297 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | c15ccccc1F.C16CCCN4C1.c17ccc(F)cc1.O=C36.C47=O.N35 |
CCCCOc1nc(CC)nc(NC2CCCC2)c1N | 1244921 | [C][C][C][C][O][C][=N][C][Branch1][Ring1][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N] | c14nc7nc5c1N.C16CCCC1.CCCC3.O34.C7C.N56 |
CCN(CC)C(=O)CCC(=O)NC(C)c1ccc(Cl)c(Cl)c1 | 1293141 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(Cl)c(Cl)c1.C2(=O)CCC3=O.N245.C67C.CC4.C5C.N36 |
C=CCN(Cc1cccs1)C(=O)Cn1nnc2ccccc2c1=O | 156150 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16nnc2ccccc2c1=O.c17cccs1.C3(=O)C6.C=CC4.N345.C57 |
Cc1ccccc1SCC(=O)N1CCOCC1C1CC1 | 1369857 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1ccccc14.N12CCOCC15.C3C2=O.C15CC1.S34 |
CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC(C)C | 292684 | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c15sc6c(C)c17.CC3=O.C6(N)=O.C27=O.C4(C)C.N35.O24 |
COc1ccccc1C(=O)NCC(=O)NCC1Cc2ccccc2O1 | 636192 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C19Cc2ccccc2O1.c15ccccc18.C6C4=O.C38=O.CO5.N36.N47.C79 |
Cc1cc(C)n(CCNC(=O)c2nc(-c3cnccn3)no2)n1 | 569016 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n7n1.c16nc8no1.c18cnccn1.C7C5.C46=O.N45 |
CCOC(=O)c1nnn(-c2nc(OCC)nc(N(C)C)n2)c1C | 1761329 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][Ring2][O][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][C][=Ring1][P][C] | c19nc6nc7n1.c18nnn9c1C.C38=O.N7(C)C.CC4.O34.O56.C5C |
CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1nccs1 | 532325 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C][C][=N][C][=C][S][Ring1][Branch1] | c15ccc(C#N)cn1.C16CCN5CC1.c14nccs1.CN34.C36=O |
Cc1ccc2c(Nc3ccccc3O)cc(C)nc2n1 | 627500 | [C][C][=C][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][Branch1][C][C][=N][C][Ring1][#C][=N][Ring2][Ring1][Ring1] | Cc1ccc2c4cc(C)nc2n1.c15ccccc1O.N45 |
Cc1cccc2cnn(CCC(=O)NCc3ccncc3)c12 | 541589 | [C][C][=C][C][=C][C][C][=N][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2cnn6c12.c17ccncc1.C6CC4=O.N45.C57 |
Cc1cc(CC(C)Nc2ncnc3cccc(F)c23)[nH]n1 | 1740476 | [C][C][C][=C][Branch2][Ring1][Branch2][C][C][Branch1][C][C][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][NH1][N][=Ring2][Ring1][Ring2] | c15ncnc2cccc(F)c12.Cc1cc6[nH]n1.C6C4C.N45 |
O=C(N1CC(OCc2ccccc2)C1)C1(c2ccc(F)cc2)CC1 | 1404751 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c18ccc(F)cc1.c17ccccc1.N13CC5C1.C168CC1.O=C36.O45.C47 |
Nc1ccc2c(ccc(=O)n2CC(=O)N2CCCCC2)c1 | 1138041 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Nc1ccc2c(ccc(=O)n24)c1.N13CCCCC1.C4C3=O |
COc1ccc2cc(C(=O)N3CCOCC3C)[nH]c2c1 | 416842 | [C][O][C][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][NH1][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2cc6[nH]c2c1.N14CCOCC1C.C46=O.CO5 |
Cc1c(-c2cccc(NC(=O)Nc3ccccc3)c2)nc2ncccn12 | 83986 | [C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][=C][N][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1] | Cc1c8nc2ncccn12.c18cccc6c1.c17ccccc1.C45=O.N46.N57 |
NC(=O)N1CCCC(C(=O)N2CCOC(c3ccc(F)cc3)C2)C1 | 446197 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1] | N14CCCC6C1.N15CCOC7C1.c17ccc(F)cc1.NC4=O.C56=O |
Clc1ccc2c(c1)nc(C1CC1)n2Cc1ccco1 | 525837 | [Cl][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][C][=C][O][Ring1][Branch1] | Clc1ccc2c(c1)nc5n23.c14ccco1.C15CC1.C34 |
CC1COCCN1C(=O)NCCC(=O)N1CCCc2ccccc21 | 627352 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N15CCCc2ccccc21.CC1COCCN13.C6CC5=O.C34=O.N46 |
Cc1c(C(=O)Nc2cccc(OC(F)F)c2)cnn1-c1ccccc1 | 645318 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c6cnn17.c15cccc4c1.c17ccccc1.O4C(F)F.C36=O.N35 |
Cc1ccc(CN(CCCO)C(=O)c2cccn2C)s1 | 753447 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][S][Ring2][Ring1][Ring1] | Cc1ccc7s1.c16cccn1C.C5CCO.N345.C36=O.C47 |
Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2N)cc1 | 352765 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(Cl)cc1N.Cc1ccc4cc1.N34 |
CCSc1ccccc1OC(=O)c1cc(C#N)cn1C | 1238022 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C] | c15cc(C#N)cn1C.c16ccccc13.C25=O.CC4.S46.O23 |
NS(=O)(=O)c1ccc(N2CCN(c3ncccc3F)CC2)cc1 | 1273833 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc5cc1.N15CCN4CC1.c14ncccc1F |
CCN(Cc1ccccc1N)C(=O)c1ccc(C)o1 | 462404 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c16ccccc1N.c15ccc(C)o1.N234.C25=O.CC3.C46 |
CN1CC(NC(=O)Nc2cc(-c3ccccc3)on2)CCC1=O | 1285265 | [C][N][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][C][Ring2][Ring1][Branch1][=O] | CN1CC7CCC1=O.c16cc8on1.c18ccccc1.C45=O.N47.N56 |
CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCC1 | 1786074 | [C][C][O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15cn7nc16.c17ccc(F)cc1.N13CCCCC1.C36=O.CC4.O45 |
Cc1ccc(-n2ccnc(NCc3ccco3)c2=O)cc1C | 345402 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.n17ccnc5c1=O.c16ccco1.N45.C46 |
COc1ccc(CNC(=O)NC(C)C2CCCO2)cc1 | 388232 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c15ccc9cc1.C18CCCO1.C34=O.C78C.CO5.C69.N36.N47 |
CC(C)n1ncc(C(=O)Nc2ccc3c(c2)COC3)c1C1CC1 | 1742622 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][P][C][C][C][Ring1][Ring1] | c15ccc2c(c1)COC2.n17ncc6c18.CC7C.C46=O.C18CC1.N45 |
COc1cccc(C2CC2c2nc(CC(=O)NC3CCCC3)no2)c1 | 1040169 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c15cccc9c1.c18nc7no1.C16CCCC1.C19CC18.C7C4=O.CO5.N46 |
COc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC1CCCC1 | 1969 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] | C15NC(=O)NC(C)=C1C2=O.c14ccccc15.C13CCCC1.CO4.O23 |
NC(=O)c1onc(S(=O)(=O)c2ccc(Cl)cc2)c1N | 1711075 | [N][C][=Branch1][C][=O][C][O][N][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#C][N] | c13onc(S(=O)(=O)c2ccc(Cl)cc2)c1N.NC3=O |
CC(C)(C#N)NC(=O)CCCc1ccc(F)c(F)c1 | 1339739 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.C2(=O)CCC4.CC3(C)C#N.N23 |
O=C(c1ccnc(N2CCC3(CCCNC3=O)C2)c1)N1CCCCC1 | 1420204 | [O][=C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][O][=C][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] | N15CCC2(CCCNC2=O)C1.c16ccnc5c1.N14CCCCC1.O=C46 |
COc1cc(OC)cc(C(=O)NC2(C)Cc3ccccc3C2)c1 | 1433803 | [C][O][C][=C][C][Branch1][Ring1][O][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][Ring2][Ring1][Branch1] | C17(C)Cc2ccccc2C1.c15cc6cc8c1.C48=O.CO5.O6C.N47 |
COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 | 31305 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | c15ccc(S6(=O)=O)cc1.c17ccccc1C.C3(=O)C4.CO3.O45.N67 |
Cc1csc(C2CN(CCn3cccn3)CCO2)n1 | 884924 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C16CN4CCO1.Cc1csc6n1.n15cccn1.C4C5 |
COc1ccccc1C(=O)N(C)Cc1nnc2ccccn12 | 893809 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.c14ccccc16.C36=O.N35C.CO4.C57 |
CCC(CO)NC(=O)NCC1(c2ccc(F)cc2)CCCC1 | 1830492 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c18ccc(F)cc1.C178CCCC1.CCC5CO.C34=O.N35.N46.C67 |
C=CCOc1cc(Cl)c(N)cc1C(=O)NCC | 81840 | [C][=C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C] | c14cc(Cl)c(N)cc16.C=CC3.C26=O.O34.N25.C5C |
Cc1nnc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)s1 | 182970 | [C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c19ccc7cc1.Cc1nnc6s1.c18cccs1.C49=O.C58=O.N46.N57 |
NS(=O)(=O)c1ccc(CCn2c(=O)[nH]c3ccccc3c2=O)cc1 | 1791608 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring2] | n14c(=O)[nH]c2ccccc2c1=O.NS(=O)(=O)c1ccc5cc1.C5C4 |
Cc1csc(SCC(O)c2ccccc2)n1 | 489972 | [C][C][=C][S][C][Branch1][#C][S][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | Cc1csc5n1.c14ccccc1.C3C4O.S35 |
O=C(NCCCOc1ccc(F)cc1)c1n[nH]c(=O)[nH]1 | 698324 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c14ccc(F)cc1.c16n[nH]c(=O)[nH]1.C5CC3.O=C26.N25.O34 |
Cc1ccc(CC(=O)N(CC(N)=O)C(C)C)s1 | 1578651 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][S][Ring1][S] | Cc1ccc5s1.C5C2=O.C3C(N)=O.N234.C4(C)C |
CNC(=O)c1cccc(C(=O)OC2CCCC2n2cccn2)c1 | 1108419 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c16cccc7c1.C15CCCC18.n18cccn1.C46=O.C37=O.CN4.O35 |
Cc1ccc2ncc(C(=O)N3CCCC(c4nc(C)no4)C3)n2c1 | 1384906 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc6n2c1.N15CCCC7C1.c17nc(C)no1.C56=O |
O=C(Cc1cc2ccccc2[nH]c1=O)Nc1cn[nH]c1 | 1115853 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c15cc2ccccc2[nH]c1=O.c14cn[nH]c1.O=C3C5.N34 |
COc1ccc(-c2nc3c(cnn3Cc3ccncc3)[nH]2)cc1OC | 650724 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c18nc2c(cnn26)[nH]1.c14ccc8cc15.c17ccncc1.CO4.C67.O5C |
Cc1cn2c(CN(C)C(=O)CCC3CCC(C)O3)c(C)nc2s1 | 1346328 | [C][C][=C][N][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cn2c7c(C)nc2s1.C16CCC(C)O1.C4(=O)CC6.N45C.C57 |
CN(Cc1ccc(F)cc1)C(=O)C1CCOCC1 | 1212396 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | c15ccc(F)cc1.C14CCOCC1.CN23.C24=O.C35 |
COC(=O)C(NS(=O)(=O)c1cccc(C#N)c1)C(C)(C)C | 1208871 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C] | S4(=O)(=O)c1cccc(C#N)c1.C2(=O)C3C(C)(C)C.CO2.N34 |
CCNC(=O)CN(CC)C(=O)c1ccc(CNC(C)=O)cc1 | 1190718 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][=C][Ring1][O] | c19ccc%10cc1.C2(=O)C6.N367.C39=O.C4(C)=O.CC5.N25.C7C.C8%10.N48 |
CC(C)CCOCc1ccc(F)cc1C#CCO | 702484 | [C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#C][C][O] | c14ccc(F)cc1C#CCO.CC(C)CC2.O23.C34 |
CN(C(=O)CCOc1ccccc1)c1ccc(Cl)cn1 | 1115364 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccc(Cl)cn1.c14ccccc1.C2(=O)CC3.CN25.O34 |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1cnccn1 | 505207 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccc6cc1.c15cnccn1.c16cc[nH]n1.O=C35.N34 |
CC(CC(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccccc1 | 90980 | [C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(C#N)c1.CC6CC2=O.c16ccccc1.C4C3=O.O24.N35 |
COc1ccc(CNC(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1O | 1713219 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][O] | c18ccc2c(c1)oc(=O)n2C.c16ccc9cc1O.C45=O.CO6.C79.N47.N58 |
CC(=O)NC(C)(C)c1noc(-c2cnc3ccc(C)cn23)n1 | 1379693 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][#C] | c17cnc2ccc(C)cn12.c16noc7n1.C56(C)C.CC4=O.N45 |
CC1(CO)CCCC1NC(=O)Nc1nnc(-c2ccccn2)s1 | 1106933 | [C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | CC17CCCC16.c15nnc8s1.c18ccccn1.C34=O.C7O.N36.N45 |
Cc1cccc(-c2cncc(C(=O)NCC(C)C)c2)c1 | 475357 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=N][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c16cncc5c1.C4C(C)C.C35=O.N34 |
CCOc1ccccc1CNC(=O)CNC(=O)C1CC1 | 662682 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c15ccccc19.C2(=O)C7.C38=O.C18CC1.CC4.O45.C69.N26.N37 |
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