SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CSc1ccc(CNC(=O)c2sccc2C)cc1 | 665680 | [C][S][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S] | c17ccc6cc1.c15sccc1C.C35=O.CS7.C46.N34 |
COc1ccnc(NC(=O)c2c(F)ccc(OC)c2F)c1 | 1371667 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][F][=C][Ring2][Ring1][Ring1] | c17c(F)ccc5c1F.c14ccnc6c1.C37=O.CO4.N36.O5C |
Cc1noc(CCC(=O)N(C)c2cccc3ncccc23)n1 | 1911112 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c15cccc2ncccc12.Cc1noc6n1.C6CC4=O.N45C |
CCn1cnnc1CNC(=O)N1CCC(OCc2ccccc2)CC1 | 624859 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC6CC1.n18cnnc19.c1%10ccccc1.C34=O.CC8.C79.N37.O56.C5%10 |
CNC(=O)C(C)NS(=O)(=O)c1ccc(N)cc1 | 572590 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(N)cc1.C2(=O)C3C.CN2.N34 |
CC(O)c1nc2ccc(NC(=O)c3ccccc3F)cc2[nH]1 | 865470 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1] | c17nc2ccc5cc2[nH]1.c16ccccc1F.CC7O.C46=O.N45 |
COc1cc(C(=O)NCCOc2ccccc2)ccc1C | 243035 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C] | c15cc8ccc1C.c16ccccc1.C38=O.C7C4.CO5.N37.O46 |
O=C(CCc1nc[nH]n1)NCc1ccnc(OC2CCC2)c1 | 1368378 | [O][=C][Branch1][#Branch2][C][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc4c1.O=C3CC7.c17nc[nH]n1.C15CCC1.N36.C68.O45 |
O=C1COc2cc(C(=O)NCc3ccc(O)cc3)ccc2N1 | 585022 | [O][=C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1COc2cc6ccc2N1.c17ccc(O)cc1.C46=O.N45.C57 |
O=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cl)cc1 | 429987 | [O][=C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.O=C2CCC4.c16ccccc1.C36=O.N34.N25 |
CC1CN(C(C)C(=O)Nc2ccccc2-c2ccccc2)CCO1 | 370199 | [C][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CCO1.c15ccccc16.c16ccccc1.C4(C)C3=O.N35 |
CCCS(=O)(=O)N(CC)Cc1cnc2ccccn12 | 1524758 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16cnc2ccccn12.CCCS5(=O)=O.N345.C3C.C46 |
CCOC(=O)c1noc2nc(C)nc(N3CCC(C(N)=O)CC3)c12 | 340096 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=N][C][Branch1][C][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][Ring1][S] | c17noc2nc(C)nc6c12.N16CCC8CC1.C47=O.C8(N)=O.CC5.O45 |
CN(CCC#N)C(=O)COc1cc(Cl)ccc1Cl | 1635033 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.C5CC#N.C2(=O)C3.CN25.O34 |
CCOc1cccc(-c2cc(C(C)=O)c(=O)n(CC)n2)c1 | 1722650 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][N][=Ring1][N][=C][Ring2][Ring1][C] | c17cc5c(=O)n6n1.c14cccc7c1.C5(C)=O.CC3.O34.C6C |
COc1cccc(CNC(=O)CNc2cccc(C(N)=O)c2C)c1 | 764440 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c17cccc8c1C.c14cccc9c1.C3(=O)C6.C8(N)=O.CO4.C59.N35.N67 |
COCCCN(C)C(=O)Nc1ccc(SC)cc1 | 683863 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c16ccc7cc1.C4CC5.N25C.C23=O.CO4.N36.S7C |
O=C(Cc1noc2ccccc12)NCC(=O)NC1CCCCC1 | 818151 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c17noc2ccccc12.C16CCCCC1.O=C3C7.C5C4=O.N35.N46 |
O=C(Nc1ccc(Cl)cc1Cl)NC(CCO)c1ccccc1 | 1163757 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(Cl)cc1Cl.c16ccccc1.C46CCO.O=C23.N25.N34 |
COc1ccccc1NC(=O)C1CC=CCC1C(=O)OC(C)C | 822208 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c15ccccc16.C17CC=CCC18.C37=O.C28=O.C4(C)C.CO5.N36.O24 |
CSc1ccc(CC(=O)Nc2cc(C)no2)cc1 | 254548 | [C][S][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc5cc1.c14cc(C)no1.C5C3=O.CS6.N34 |
O=C(OCCc1ccc(F)cc1)c1cnc(C2CCCO2)s1 | 1912782 | [O][=C][Branch1][#C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16ccc(F)cc1.c15cnc7s1.C17CCCO1.O=C35.C4C6.O34 |
CCOc1cccc(C(=O)NC(c2ccccc2)c2n[nH]c(C)n2)c1 | 942191 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.c19ccccc1.c18n[nH]c(C)n1.C37=O.C689.CC4.O45.N36 |
O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccncc1 | 433762 | [O][=C][Branch2][Ring1][#Branch1][N][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17cccc(Cl)c1.c14ncn6n1.c15ccncc1.O=C35.N34.C67 |
CCc1cccc(NS(=O)(=O)c2ccccc2N)c1 | 352878 | [C][C][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P] | S3(=O)(=O)c1ccccc1N.c15cccc4c1.CC5.N34 |
Cc1n[nH]c(C)c1CCCNC(=O)CCn1c(C)cc2ccccc21 | 755221 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(C)cc2ccccc21.Cc1n[nH]c(C)c16.C3(=O)CC5.C6CC4.N34 |
Cc1ccccc1OCCC(=O)NCc1cn[nH]c1 | 499122 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1] | Cc1ccccc14.C3CC2=O.c16cn[nH]c1.O34.N25.C56 |
N#Cc1ccc(NCC(=O)Nc2ccc(Cn3cccn3)cc2)cc1 | 932301 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6cc1.c17ccc9cc1.n18cccn1.C5C4=O.N56.N47.C89 |
CC(C)CC(C#N)N(C)C(=O)c1ccc2c(c1)OCO2 | 788024 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.CC(C)CC4C#N.N34C.C35=O |
COC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | 38684 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cn7nc18.c17ccccc1.c18ccccc1.C3(=O)C5.C46=O.CO3.N45 |
CCc1onc(C)c1NC(=O)Cn1cc(Br)ccc1=O | 1326868 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O] | n14cc(Br)ccc1=O.c15onc(C)c13.C2(=O)C4.CC5.N23 |
CCN(CC(=O)OC)C(=O)c1cc(Cl)cn1C1CC1 | 571854 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cc(Cl)cn17.C5C2=O.N345.C36=O.C17CC1.CC4.O2C |
Cc1ccc2cccc(C(=O)NCCCOCC3CCOC3)c2n1 | 1182843 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc8c2n1.C19CCOC1.C7CC5.C48=O.N47.O56.C69 |
CC(CC(=O)Nc1nccn(C)c1=O)c1ccc(C(F)(F)F)cc1 | 1285674 | [C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13nccn(C)c1=O.c14ccc5cc1.CC4CC2=O.C5(F)(F)F.N23 |
O=C(CCn1ccnn1)Nc1ncc(C#CCO)s1 | 490919 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=N][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2] | c13ncc(C#CCO)s1.O=C2CC4.n14ccnn1.N23 |
O=C(NCC(O)c1ccccc1)NC1CCCN(c2ncccn2)C1 | 580005 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C17CCCN6C1.c18ccccc1.c16ncccn1.C5C8O.O=C34.N35.N47 |
Cc1noc(C2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)C2)n1 | 1836651 | [C][C][=N][O][C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1noc7n1.c16cc8n[nH]1.c18ccccc1.C17CN5C1.C56=O |
COCC(NC(=O)c1ccccc1OC1CCC1)C(N)=O | 1325948 | [C][O][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][C][Branch1][C][N][=O] | c17ccccc15.C3C6C(N)=O.C14CCC1.C27=O.CO3.N26.O45 |
COCc1cc(C(=O)Nc2cc(C)nc(C(C)C)n2)ccc1F | 1891197 | [C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F] | c18cc6ccc1F.c15cc(C)nc7n1.C36=O.C7(C)C.CO4.C48.N35 |
CCC(C)NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C | 139069 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C][=Ring1][=C][C] | c16c(C)nc2c3cccnc3nn2c1C.C4(=O)CC6.CCC5C.N45 |
O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1 | 1587406 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.c13nccs1.O=C24.N23 |
C=CCn1nnc(NCc2ccc(-c3ccc(OC)c(Cl)c3)o2)n1 | 433177 | [C][=C][C][N][N][=N][C][Branch2][Ring1][O][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][Ring1][=C][=N][Ring2][Ring1][Branch1] | c19ccc4c(Cl)c1.n17nnc6n1.c18ccc9o1.C=CC7.N56.C58.O4C |
Nc1c[nH]c(=O)c(C(=O)Nc2ccc3c(c2)OCO3)c1 | 1117492 | [N][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCO2.Nc1c[nH]c(=O)c6c1.C46=O.N45 |
CC(Oc1cccc(F)c1)C(=O)N1CC(=O)Nc2ccccc21 | 376033 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(=O)Nc2ccccc21.c15cccc(F)c1.CC4C3=O.O45 |
CCC(C(=O)NCc1noc(-c2cccs2)n1)n1cccn1 | 1403718 | [C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=C][C][=N][Ring1][Branch1] | CCC5C3=O.c16noc7n1.c17cccs1.n15cccn1.N34.C46 |
CCOCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2CC1 | 1518226 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2nc7nc(C)c2CC1.N17CCOCC1.C6C4=O.CC5.O56 |
CN(CC(O)C1CC1)C(=O)CCNC(=O)c1ccsc1 | 1303880 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)CC5.c16ccsc1.C4C7O.CN24.C17CC1.C36=O.N35 |
CN(Cc1ccccc1)C(=O)c1ccccc1Br | 83693 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.c15ccccc1.CN23.C24=O.C35 |
Cc1cc(NC(C)c2ccco2)n2nc(C)c(C)c2n1 | 1033975 | [C][C][C][=C][Branch1][=N][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc4n2nc(C)c(C)c2n1.c15ccco1.C35C.N34 |
CC(c1nc(=O)c2ccccc2[nH]1)N1CCC(N2CCNC2=O)CC1 | 1841140 | [C][C][Branch2][Ring1][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] | c14nc(=O)c2ccccc2[nH]1.N13CCC5CC1.N15CCNC1=O.CC34 |
COC(=O)c1ccc(N2CCN(c3ccc(C(C)=O)cc3)CC2)nn1 | 443281 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | c17ccc5nn1.N15CCN6CC1.c16ccc8cc1.C47=O.C8(C)=O.CO4 |
C=CCNc1cccc(S(=O)(=O)NC(C)(C)C)c1C | 1730714 | [C][=C][C][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C] | c15cccc(S4(=O)=O)c1C.C3(C)(C)C.C=CC2.N25.N34 |
CC(C)CC(C)OCCC(=O)Nc1ccccc1N | 302374 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c15ccccc1N.CC(C)CC3C.C4CC2=O.O34.N25 |
CC(C)c1nnc2n1CCN(C(=O)c1cc(=O)[nH]c3ccccc13)C2 | 951513 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c15cc(=O)[nH]c2ccccc12.c16nnc2n1CCN4C2.CC6C.C45=O |
Cc1ccnc(NC(=O)c2cc(Br)cn2C2CC2)c1 | 483947 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | Cc1ccnc4c1.c15cc(Br)cn16.C35=O.C16CC1.N34 |
CCOC(=O)c1sc2nc(CC3CC3)[nH]c(=O)c2c1C | 1378115 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C] | c16sc2nc7[nH]c(=O)c2c1C.C46=O.C18CC1.CC5.O45.C78 |
CC(=O)c1c(C)[nH]c(C(=O)NC(C)COc2cccc(C)c2)c1C | 1841993 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | c18c(C)[nH]c7c1C.c15cccc(C)c1.C6(C)C4.CC8=O.C37=O.N36.O45 |
CCN(C(C)c1cc2ccccc2o1)S(=O)(=O)CC | 1575934 | [C][C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c16cc2ccccc2o1.S5(=O)(=O)CC.N345.C46C.CC3 |
CCn1c(-c2cccs2)nnc1S(=O)(=O)Cc1cc(C)on1 | 1232677 | [C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | n13c5nnc1S(=O)(=O)C4.c14cc(C)on1.c15cccs1.CC3 |
CCc1c(NC(=O)NC(C(N)=O)C(C)(C)C)cnn1CC(C)C | 1362251 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Ring1][P][C][C][Branch1][C][C][C] | C4(C(N)=O)C(C)(C)C.c17c5cnn16.C6C(C)C.C23=O.CC7.N25.N34 |
Cn1ncc(C(=O)OCc2cccc(F)c2)c1-n1cccc1 | 391650 | [C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][S][N][C][=C][C][=C][Ring1][Branch1] | Cn1ncc5c17.c16cccc(F)c1.n17cccc1.C35=O.O34.C46 |
Cc1c(CO)nnn1-c1cccc(Br)c1 | 613284 | [C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | Cc1c2nnn13.c13cccc(Br)c1.C2O |
Cc1cccc(N)c1C(=O)Nc1nc(C)c(C)s1 | 572575 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | Cc1cccc(N)c14.c13nc(C)c(C)s1.C24=O.N23 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1CC1)O2 | 559557 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][O][Ring1][S] | Cc1ccc2c(c1)NC(=O)C5(C)O2.C35=O.C16CC1.N34.C46 |
COc1cc(CCNC(=O)c2scnc2C2CC2)ccc1C | 1354992 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring1][C] | c14cc7ccc1C.c16scnc18.C7C5.C36=O.C18CC1.CO4.N35 |
CCN(CC(F)(F)F)C(=O)c1cnn(-c2ccncc2)c1C | 1389536 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C] | c16cnn7c1C.c17ccncc1.C5C(F)(F)F.N345.C36=O.CC4 |
O=C(CSc1ncccn1)Nc1ccc2c(c1)OC1(CCCC1)O2 | 132634 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2] | c15ccc2c(c1)OC1(CCCC1)O2.c16ncccn1.O=C3C4.S46.N35 |
CN(CCCNC(=O)NC1CCc2ccccc21)S(C)(=O)=O | 646210 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | N4C1CCc2ccccc21.C5CC6.S7(C)(=O)=O.CN57.C34=O.N36 |
CNC(=O)c1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1F | 1853967 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][F] | c18ccc2cc[nH]c2c1.c17cc6ccc1F.C47=O.C58=O.CN4.N56 |
CCCNc1ncccc1Cn1cc(Br)cn1 | 732642 | [C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13ncccc15.n14cc(Br)cn1.CCC2.N23.C45 |
CCN1C(=O)CCc2cc(NS(=O)(=O)C3CCCCC3)ccc21 | 184183 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | CCN1C(=O)CCc2cc5ccc21.S4(=O)(=O)C1CCCCC1.N45 |
Nn1c(SCC(=O)N2CCCCC2)nnc1C(F)(F)F | 123966 | [N][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] | Nn1c5nnc16.N13CCCCC1.C4C3=O.C5(F)(F)F.S46 |
COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1 | 588642 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P] | N14CCC%10CC1.c19cccs1.C34=O.C56=O.CO3.C7%10.N57.N68.C89 |
O=C(Nc1ccccc1)c1cc2cc(F)ccc2o1 | 1204175 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15cc2cc(F)ccc2o1.c14ccccc1.O=C35.N34 |
CCOC(=O)C(N)c1c[nH]c2ccc(Cl)cc12 | 1408775 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2ccc(Cl)cc12.C3(=O)C5N.CC4.O34 |
Cc1nc(C2CCCN2C(=O)COCCOc2ccccc2)no1 | 1104728 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | Cc1nc8no1.C18CCCN13.c17ccccc1.C3(=O)C4.C5C6.O45.O67 |
O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccco1 | 39157 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(F)cc1.c14nnc6s1.c15ccco1.O=C35.N34 |
CC1CCC(NC(=O)COc2ccc(S(C)(=O)=O)cc2)CC1 | 590860 | [C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | c15ccc(S(C)(=O)=O)cc1.CC1CCC6CC1.C3(=O)C4.N36.O45 |
CN(C)c1nnc(S(=O)(=O)CC(=O)NCc2cccs2)s1 | 904312 | [C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring2][Ring1][C] | c15nnc(S(=O)(=O)CC3=O)s1.c16cccs1.CN5C.N34.C46 |
Cc1nc2c(s1)C(OC(=O)c1cc(C(N)=O)cn1C)CCC2 | 1316074 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][C][C][Ring2][Ring1][Ring1] | Cc1nc2c(s1)C(O3)CCC2.c14cc5cn1C.C34=O.C5(N)=O |
CC(=O)Nc1ccc(CN2CC(C)OC(c3ccc(F)cc3)C2)cc1 | 1445862 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | N15CC8OC(C)C1.c16ccc7cc1.c18ccc(F)cc1.CC4=O.N46.C57 |
O=C(NCCc1ccc(F)cc1)C1CC(=O)N(C2CCOCC2)C1 | 1398509 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | c16ccc(F)cc1.C15CC(=O)N7C1.C17CCOCC1.O=C35.C4C6.N34 |
O=C(Nc1ccc2ccccc2c1)c1ccc(N2CCCC2=O)cc1 | 288494 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14ccc2ccccc2c1.c15ccc6cc1.N16CCCC1=O.O=C35.N34 |
N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1 | 1499815 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.n17ccc8n1.c18cccs1.C46=O.C5C7.N45 |
NC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 | 289477 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] | C14CCN3CC1.c15ccccc16.C6(F)(F)F.NC4=O.C35=O |
CC(=O)N1CCN(C(=O)c2c(F)cc(Br)cc2F)CC1 | 1279223 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][C][Ring1][P] | c15c(F)cc(Br)cc1F.N13CCN4CC1.CC3=O.C45=O |
CCn1cc(NC(=O)c2cc(OC)cc(OC)c2)c(C(=O)OC)n1 | 63476 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][=Branch1] | c19cc5cc6c1.n1%10cc7c8n1.C49=O.C38=O.CC%10.N47.O5C.O6C.O3C |
COC(=O)Nc1ccc(CNC(=O)c2cc(C)ccc2C)cc1 | 740520 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | c18cc(C)ccc1C.c17ccc9cc1.C34=O.C58=O.CO3.N47.C69.N56 |
OC(CNc1cc(Br)ccc1F)COCC1CC1 | 496150 | [O][C][Branch1][#C][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][O][C][C][C][C][Ring1][Ring1] | c15cc(Br)ccc1F.OC(C2)C4.C16CC1.N45.O23.C36 |
CCc1ccc(OCC(=O)OCc2nc(C)no2)cc1 | 1051495 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17nc(C)no1.C4C3=O.CC8.O46.O35.C57 |
CC=CCOC(=O)CCNC(=O)c1ccsc1 | 1048957 | [C][C][=C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)CC5.c16ccsc1.C=7C4.C36=O.CC=7.O24.N35 |
COCCCNC(=O)c1cc2c(F)cccc2n1C | 544134 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c16cc2c(F)cccc2n1C.C4CC5.C36=O.CO4.N35 |
CCCn1nc(C(=O)Oc2ccc(C#N)cc2OC)ccc1=O | 360830 | [C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][=C][C][Ring2][Ring1][Ring1][=O] | c14ccc(C#N)cc15.n17nc6ccc1=O.CCC7.C36=O.O34.O5C |
CC(C)S(=O)(=O)NC1CCCOc2ccc(F)cc21 | 681527 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N] | N3C1CCCOc2ccc(F)cc21.CC(C)S3(=O)=O |
O=C(NCc1nnc2n1CCC2)C1CC1c1cccc(F)c1F | 1348655 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c16nnc2n1CCC2.c17cccc(F)c1F.C15CC17.O=C35.N34.C46 |
CN(C)c1ncccc1NC(=O)c1ccc(Cl)cc1F | 640262 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.c13ncccc14.CN3C.C25=O.N24 |
N#Cc1cccc(S(=O)(=O)N2CCSc3ccccc32)c1 | 1187775 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N#Cc1cccc(S4(=O)=O)c1.N14CCSc2ccccc21 |
CCCNC(=O)c1ccc(Cl)cc1NC(=O)C(C)OCC | 1164777 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C] | c18ccc(Cl)cc17.C3(=O)C4C.CCC6.C28=O.N26.N37.O45.C5C |
Cc1ccc(NCC(=O)NCc2ccco2)cc1Cl | 1858693 | [C][C][=C][C][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][Cl] | Cc1ccc6cc1Cl.c17ccco1.C4C3=O.N46.N35.C57 |
CC(C)C(C)(CNC(=O)OC(C)(C)C)NC(=O)c1cnccn1 | 996384 | [C][C][Branch1][C][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][N][=C][C][=N][Ring1][=Branch1] | CC(C)C6(C)C7.c18cnccn1.C5(C)(C)C.C23=O.C48=O.N37.O25.N46 |
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