SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(C(=O)Nc1cnn(C)c1)C(C)c1cccc(OC)c1 | 1229845 | [C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18cccc4c1.c17cnn(C)c1.N256.C23=O.C68C.CC5.N37.O4C |
COc1ccc(N2CC(C(=O)NCCO)CC2=O)cc1 | 1757214 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | c14ccc7cc1.N17CC6CC1=O.C36=O.C5CO.CO4.N35 |
Cc1nn(C)c(C)c1-c1ccnc(NCCc2ccccn2)n1 | 755837 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C] | Cc1nn(C)c(C)c16.c16ccnc4n1.c15ccccn1.C3C5.N34 |
Cc1ccc(OC(C)(C)C(=O)Nc2cccnc2)cc1 | 133244 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C4(C)(C)C3=O.c16cccnc1.O45.N36 |
CCS(=O)(=O)c1ccc(C(=O)N2CCOCC2C)cc1 | 700169 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc4cc1.N13CCOCC1C.C34=O |
COc1ccc(C(=O)N2CCC(OC)CC2)c(O)c1 | 488083 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][P] | c15ccc6c(O)c1.N13CCC4CC1.C36=O.CO5.O4C |
CCc1ncc(C(=O)N2CC(Oc3ccccc3Cl)C2)cn1 | 1454549 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | c18ncc7cn1.c16ccccc1Cl.N14CC5C1.C47=O.CC8.O56 |
CCOC(=O)c1c(C)c(CCC(=O)NC2CCCC2)c(C)n1C | 616058 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][P][C] | c17c(C)c8c(C)n1C.C8CC4=O.C16CCCC1.C37=O.CC5.O35.N46 |
CNc1ncc(Br)cc1C(=O)N(C)C(C)C(C)(C)C | 722934 | [C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | c14ncc(Br)cc15.C3(C)C(C)(C)C.C25=O.N23C.CN4 |
COc1ccc(NC(=O)CNc2ccc(C)cc2OC)c(OC)c1 | 765558 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14ccc8c6c1.c19ccc(C)cc15.C3(=O)C7.CO4.N38.N79.O5C.O6C |
Cc1ccc(NCC(=O)NC(C)C)cc1C(F)(F)F | 716197 | [C][C][=C][C][=C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ccc5cc16.C3C2=O.C6(F)(F)F.C4(C)C.N35.N24 |
COC(=O)C1CC2CCCCC2N1Cc1nnc(C)o1 | 1566139 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1] | C15CC2CCCCC2N14.c16nnc(C)o1.C35=O.CO3.C46 |
Cc1cccc(NC(=O)c2cn(C)c3c(Cl)cccc3c2=O)n1 | 515870 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=N][Ring2][Ring1][=Branch1] | c16cn(C)c2c(Cl)cccc2c1=O.Cc1cccc5n1.C46=O.N45 |
CC1CC(C)CN(C(=O)c2ccc3nccnc3c2)C1 | 1634166 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c15ccc2nccnc2c1.CC1CC(C)CN4C1.C45=O |
Cc1noc(C(C)OC(=O)c2oc3ccc(Cl)cc3c2C)n1 | 587470 | [C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c16oc2ccc(Cl)cc2c1C.Cc1noc7n1.C57C.C46=O.O45 |
Cc1cc(NC(=O)c2cnn(CC(C)C)c2C2CC2)nc(C(C)C)n1 | 1437024 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2] | Cc1cc4nc7n1.c15cnn6c18.C6C(C)C.C35=O.C18CC1.C7(C)C.N34 |
COC(C)c1cccc(NCc2noc(C3CC3)n2)c1 | 1289318 | [C][O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][S] | c18cccc6c1.c17noc9n1.C48C.C19CC1.CO4.N56.C57 |
O=C(CCc1ccncc1)N1CCC2(CCCN(CC3CC3)C2=O)C1 | 219388 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][C][Ring1][#C] | N14CCC2(CCCN5C2=O)C1.c17ccncc1.O=C4CC7.C16CC1.C56 |
Cc1noc(C2CN(C(=O)Nc3ccccc3F)C2)n1 | 696965 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c16ccccc1F.Cc1noc7n1.C17CN4C1.C45=O.N56 |
CCCNc1ncc(CN2CCN(c3cc(N)nc(N)n3)CC2)cn1 | 916168 | [C][C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=C][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | c17cc(N)nc(N)n1.c16ncc8cn1.N15CCN7CC1.CCC4.N46.C58 |
CC1CCCC(C)N1C(=O)N1CCC(C(N)=O)CC1 | 1743550 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | CC1CCCC(C)N12.N13CCC4CC1.C23=O.C4(N)=O |
N#Cc1ccc(NC(=O)CCOCc2ccco2)cc1 | 316790 | [N][#C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc6cc1.C3(=O)CC4.c17ccco1.N36.O45.C57 |
COc1ccc(CNC(=O)N(CC(C)C)C2CC2)cc1 | 245632 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c15ccc9cc1.C7C(C)C.C34=O.N478.C18CC1.CO5.C69.N36 |
CN(C(=O)Cn1c(-c2ccccc2)noc1=O)c1nccs1 | 939525 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][C][=N][C][=C][S][Ring1][Branch1] | n15c6noc1=O.c16ccccc1.c14nccs1.C3(=O)C5.CN34 |
CCn1nc(C)c(CCN(C)C(=O)Nc2ccccc2F)c1C | 464071 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2][C] | n17nc(C)c8c1C.c16ccccc1F.C8C5.N35C.C34=O.CC7.N46 |
CC(=O)c1cccc(NC(=O)c2nn3ccccc3c2Cl)c1 | 543725 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][Ring1] | c16nn2ccccc2c1Cl.c17cccc5c1.CC7=O.C46=O.N45 |
COC(=O)CC(C)NC(=O)Nc1cc(Br)ccc1F | 1727146 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c16cc(Br)ccc1F.C2(=O)CC5C.C34=O.CO2.N35.N46 |
Cc1ccc(OCc2nnc(SCC(N)=O)n2C)cc1C | 292988 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc4cc1C.c16nnc7n1C.C5C(N)=O.O34.C36.S57 |
CCc1noc(CSc2nnc(-c3ccccc3)n2C)n1 | 1701720 | [C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c17nnc8n1C.c15noc6n1.c18ccccc1.CC5.C46.S47 |
Cc1csc(N2CCN(CCc3ccncc3)CC2)n1 | 1851092 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | N15CCN4CC1.Cc1csc5n1.c16ccncc1.C4C6 |
Cn1cc(C(=O)Nc2cccc(N3CCCC3)c2)cn1 | 664596 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c15cccc6c1.Cn1cc7cn1.N16CCCC1.C47=O.N45 |
Cc1[nH]c2ccccc2c1C(=O)COc1cccc(C#N)c1 | 129620 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | Cc1[nH]c2ccccc2c15.c14cccc(C#N)c1.C5(=O)C3.O34 |
CCCCc1ccc(NC(=O)N(CC)Cc2nc(C)no2)cc1 | 1473182 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c18nc(C)no1.CCCC9.C34=O.N456.N37.C5C.C68 |
CCc1ccccc1C(=O)NC(COC)C(N)=O | 1731694 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][O][C][C][Branch1][C][N][=O] | c16ccccc15.C4(C3)C(N)=O.C25=O.CC6.N24.O3C |
N#Cc1ccccc1NC(=O)CCOc1cccc(F)c1 | 1796257 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N#Cc1ccccc15.c14cccc(F)c1.C2(=O)CC3.N25.O34 |
CN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)c1ccc(F)cc1 | 1221150 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc6[nH]c1=O.c14ccc(F)cc1.c16ccccc1.CN34.C35=O |
O=S(=O)(NCC1(CO)CC1)c1ccccc1Br | 1836336 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | O=S3(=O)c1ccccc1Br.C145CC1.N23.C24.C5O |
COCC(C)N(C)S(=O)(=O)c1ccc(F)cc1Br | 591945 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | S4(=O)(=O)c1ccc(F)cc1Br.C2C3C.N34C.CO2 |
Cc1nc(-c2cccc(Cl)c2)nc2c1CC(=O)N2Cc1ccco1 | 868672 | [C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc4nc2c1CC(=O)N2C3.c14cccc(Cl)c1.c13ccco1 |
COCCCn1cnnc1SCc1cccc(C#N)c1 | 584679 | [C][O][C][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.n14cnnc16.C2CC4.CO2.S36.C35 |
Cc1ccc(NS(=O)(=O)N2CCCCC2C)c(N)c1 | 1638509 | [C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][N][=C][Ring2][Ring1][C] | N3S(=O)(=O)N1CCCCC1C.Cc1ccc3c(N)c1 |
CCOCCC(=O)Nc1cc(C(=O)OC)ccc1Cl | 1193888 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Cl] | c16cc7ccc1Cl.C5CC3=O.C27=O.CC4.O45.N36.O2C |
COc1cccc(NC(=O)CNc2ccc(N(C)C(C)=O)cc2)c1 | 899807 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.c18ccc9cc1.C3(=O)C6.N49C.C4(C)=O.CO5.N37.N68 |
CCOC(=O)c1csc(NC(=O)Cc2ccc(F)cc2F)n1 | 1294016 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring1][P] | c18ccc(F)cc1F.c17csc6n1.C4(=O)C8.C37=O.CC5.O35.N46 |
CC(C)Oc1cccc(C2=NC(C3CC(=O)N(C4CC4)C3)N=C2)c1 | 513136 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | c16cccc(C2=NC8N=C2)c1.C18CC(=O)N7C1.CC5C.C17CC1.O56 |
CCc1c(C(=O)Nc2ccc3[nH]ncc3c2)cnn1Cc1ccccc1 | 1559938 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2[nH]ncc2c1.c18c6cnn17.c19ccccc1.C46=O.CC8.N45.C79 |
CCc1nc(CNC(=O)Cc2c(CC)noc2CC)cs1 | 1299473 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C][=C][S][Ring2][Ring1][Ring1] | c19c7noc18.c15nc6cs1.C3(=O)C9.CC5.C46.N34.C7C.C8C |
CNS(=O)(=O)c1ccc(C(C)NC(=O)C2CC2)cc1 | 1833645 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc7cc1.C47C.C36=O.C16CC1.CN5.N34 |
CCOC(=O)CC(C)CNC(=O)C1CCC(C)O1 | 1351419 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][O][Ring1][=Branch1] | C2(=O)CC(C)C5.C16CCC(C)O1.C36=O.CC4.O24.N35 |
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(N)c1 | 1813880 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(F)c(N)c1.CCC2.N234.C15CC1.C35 |
CCC(C)N(CCOC)C(=O)c1ccc(F)cc1Br | 643491 | [C][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c16ccc(F)cc1Br.CCC4C.N245.C5C3.C26=O.O3C |
COc1cc(CC(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC | 1788749 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc9cc6c17.c18nc2ccccc2[nH]1.C9C4=O.CO5.N48.O6C.O7C |
Cc1cccc(-c2cncc(C(=O)N3CCCCC3)c2)c1C | 475433 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | Cc1cccc6c1C.c16cncc5c1.N14CCCCC1.C45=O |
Cc1cccc2sc(NCCN3CCOCC3)nc12 | 388398 | [C][C][=C][C][=C][C][S][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | Cc1cccc2sc6nc12.N15CCOCC1.C4C5.N46 |
O=C(c1cccc(O)c1)N1CCN(c2ncccc2F)CC1 | 1479840 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c15cccc(O)c1.N13CCN4CC1.c14ncccc1F.O=C35 |
CCOc1c(Cl)cc(C(=O)n2ncc(C#N)c2N)cc1OC | 857707 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=C][Ring1][P][O][C] | C6(=O)n1ncc(C#N)c1N.c14c5cc6cc1Cl.CC3.O34.O5C |
CC1C(C=Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2N1C | 512708 | [C][C][C][Branch2][Ring1][Ring2][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C] | CC1C(C=4)c2ccccc2N1C.C=4c1nc2ccccc2c(=O)[nH]1 |
CSc1ccc(CNC(=O)N2CCOCC2C)cc1 | 668957 | [C][S][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Ring1][P] | c17ccc6cc1.N14CCOCC1C.C34=O.CS7.C56.N35 |
CC(C)c1ccc(OCC(=O)Nn2cnc3ccccc3c2=O)cc1 | 296550 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | C4C(=O)Nn1cnc2ccccc2c1=O.c16ccc5cc1.CC6C.O45 |
COc1ccc(NC(=O)C(NC(N)=O)C(C)C)cc1 | 392677 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc6cc1.C2(=O)C5C(C)C.C3(N)=O.CO4.N26.N35 |
CNC(=O)c1ccccc1NC(=O)c1cc(C)oc1C | 246497 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | c15ccccc14.c16cc(C)oc1C.C25=O.C36=O.CN2.N34 |
CC(=O)N1CCCc2cc(NC(=O)Cc3c(F)cccc3F)ccc21 | 1903705 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | N14CCCc2cc6ccc21.c17c(F)cccc1F.C5(=O)C7.CC4=O.N56 |
COc1ccc(S(=O)(=O)NC(C)CO)cc1Br | 466024 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][Ring1][=C][Br] | c12ccc(S4(=O)=O)cc1Br.C3(C)CO.CO2.N34 |
CCS(=O)(=O)NCCNC(=O)NC1(c2cccc(Cl)c2)CC1 | 1166533 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c19cccc(Cl)c1.CCS8(=O)=O.C179CC1.C5C6.C34=O.N58.N36.N47 |
Cc1ccccc1COC1CCN(C(=O)NC(C)C2CC2)CC1 | 1441987 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C] | Cc1ccccc19.C16CCN3CC1.C34=O.C78C.C18CC1.C59.O56.N47 |
CCOC(CC)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 | 780243 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c19ccc8cc1.C6(CC)C3=O.N14CCCCC1.C48=O.CC5.O56.N37.C79 |
Cc1cccc(C(C)C)c1NC(=O)c1c(C)noc1C | 1773468 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1cccc5c13.c14c(C)noc1C.C5(C)C.C24=O.N23 |
COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)cc1 | 1609435 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c18nc2c(c(=O)[nH]1)CCCC2.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1Cl | 1792206 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1ccc5cc1Cl.c16cnc4nc1C.C36=O.N4(C)C.N35 |
COc1cccc(C(=O)NCC(=O)NCc2cccc(C#N)c2)c1 | 621602 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c19cccc(C#N)c1.c15cccc8c1.C6C4=O.C38=O.CO5.N36.N47.C79 |
Cc1nc(CC(=O)Nc2c[nH]cc(Br)c2=O)cs1 | 1372548 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][=C][S][Ring1][P] | c14c[nH]cc(Br)c1=O.Cc1nc5cs1.C5C3=O.N34 |
CC(C)NC(=O)CN(C)C(=O)c1ccc(Cl)cc1 | 173212 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)C5.CC4C.N35C.C36=O.N24 |
O=C(NCc1nc(-c2ccccc2)cs1)Nc1nncs1 | 629438 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][N][C][=N][N][=C][S][Ring1][Branch1] | c17nc8cs1.c18ccccc1.c16nncs1.O=C34.N35.C57.N46 |
CC(CNC(=O)c1cc2ccccc2s1)N1CCOCC1 | 408842 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16cc2ccccc2s1.N14CCOCC1.CC4C5.C36=O.N35 |
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 | 13402 | [C][C][N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n18c9nc2ccccc21.c17ccc4c5c1.C37=O.CC8.C69.N36.O4C.O5C |
CCOc1ccc(-c2ncc(C(N)=O)c(N)n2)cc1Cl | 1132290 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2][C][=C][Ring1][S][Cl] | c14ccc6cc1Cl.c16ncc5c(N)n1.C5(N)=O.CC3.O34 |
CC(C)N(C(=O)c1ccc(C(=O)N2CCCCC2)cc1)C(C)C | 18885 | [C][C][Branch1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][C][C] | c17ccc8cc1.N14CCCCC1.CC5C.N356.C37=O.C48=O.C6(C)C |
COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2ccccc21 | 187833 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14cc(Cl)c(C)cc15.n16cnc2ccccc21.C3(=O)C6.CO4.N35 |
Cc1ccccc1CN(C)C(=O)C(C)NC(=O)c1ccc(Cl)cc1 | 1039360 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1ccccc17.c16ccc(Cl)cc1.C2(=O)C5C.N24C.C36=O.C47.N35 |
COc1cccc(C(=O)N2CCC3(CCCCC3)CC2)c1F | 1385406 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Ring1][F] | N14CCC2(CCCCC2)CC1.c15cccc6c1F.C46=O.CO5 |
O=C(CCc1cscn1)N(Cc1ccccc1)CC1CCC1 | 948730 | [O][=C][Branch1][#Branch2][C][C][C][=C][S][C][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2] | c17ccccc1.O=C2CC5.c15cscn1.C16CCC1.N234.C37.C46 |
CN(Cc1n[nH]c2c1CCC2)S(=O)(=O)NCc1ccccc1 | 1006193 | [C][N][Branch1][=C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15n[nH]c2c1CCC2.CN3S(=O)(=O)N4.c16ccccc1.C35.C46 |
Nc1cc2c(cc1NC(=O)C1CCCCC1)OCO2 | 481719 | [N][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][C][O][Ring1][S] | Nc1cc2c(cc14)OCO2.C15CCCCC1.C35=O.N34 |
COCCNC(=O)c1sc(-c2ccccc2)cc1OC | 1831524 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][O][C] | c17sc8cc15.c18ccccc1.C4C6.C37=O.CO4.N36.O5C |
NC(=O)c1cc(N)n(-c2nccn2-c2ccccc2)n1 | 1257586 | [N][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P] | c13cc(N)n4n1.c14nccn15.c15ccccc1.NC3=O |
CCc1nnc2n1CCN(CC[S+]([O-])c1ccccc1)C2 | 1014026 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][#C][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | c14nnc2n1CCN3C2.C3C[S+]([O-])c1ccccc1.CC4 |
CC(=O)Nc1ccc(NC(=O)N(Cc2ccco2)C2CCCC2)cc1 | 933497 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c1%10ccco1.C19CCCC1.CC3=O.C45=O.N569.N37.N48.C6%10 |
Nc1nccnc1C(=O)N1CCCCC1Cn1cccn1 | 1694669 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | Nc1nccnc13.N12CCCCC15.n14cccn1.C23=O.C45 |
Cc1nc2c(c(=O)n1C)CCN(C(=O)c1n[nH]cc1Cl)CC2 | 1685969 | [C][C][=N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][Cl][C][C][Ring2][Ring1][Ring1] | Cc1nc2c(c(=O)n1C)CCN3CC2.c14n[nH]cc1Cl.C34=O |
CN(CC(=O)Nc1cc(F)ccc1F)S(=O)(=O)c1ccccc1 | 1801504 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15cc(F)ccc1F.C3C2=O.CN34.N25 |
Cc1csc(NC(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)n1 | 643791 | [C][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][=N][=O][=N][Ring2][Ring1][#Branch1] | c16c(C)nc7[nH]c1=O.Cc1csc5n1.c17ccccn1.C4(=O)C6.N45 |
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)CO | 1765470 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][C][O][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc3n24.N13CCCCC1.C4C(O)CO |
CCOC(=O)N1CCC(NC(=O)Cc2csc(C)n2)CC1 | 368126 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][S] | N14CCC7CC1.c18csc(C)n1.C5(=O)C8.C34=O.CC6.O36.N57 |
O=C(CCCNC(=O)c1ccccc1)Oc1cccc(Cl)c1 | 628362 | [O][=C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.O=C2CCC5.c16ccccc1.C36=O.N35.O24 |
O=c1c2ccccc2ncn1Cc1cc(Cl)c2c(c1)OCCO2 | 1790585 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | O=c1c2ccccc2ncn13.c14cc(Cl)c2c(c1)OCCO2.C34 |
COCCNC(=O)c1cc2c([nH]c1=O)CCCC2 | 923170 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c16cc2c([nH]c1=O)CCCC2.C4C5.C36=O.CO4.N35 |
CN(C)c1nc(CNC(=O)c2cnc(C3CCCO3)s2)cs1 | 1349601 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1] | c16nc8cs1.c17cnc9s1.C19CCCO1.CN6C.C47=O.C58.N45 |
CC(C)c1ccsc1C(=O)NCCC(=O)NC1CCCCC1 | 744715 | [C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccsc16.C15CCCCC1.C4CC3=O.CC7C.C26=O.N24.N35 |
c1cnc2c(CSc3nnnn3C3CCOCC3)cccc2c1 | 957301 | [C][=C][N][=C][C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1cnc2c5cccc2c1.c17nnnn16.C16CCOCC1.C45.S47 |
Cc1nc(CN2CCOCC2)sc1C(C)(C)O | 1242627 | [C][C][N][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][N][C][Branch1][C][C][Branch1][C][C][O] | Cc1nc4sc15.N13CCOCC1.C5(C)(C)O.C34 |
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