SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(-c2nn3c(Cc4ccccc4Cl)nnc3s2)cnn1C | 971723 | [C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][=N][S][Ring1][S][C][=N][N][Ring2][Ring1][Branch1][C] | c17nn2c5nnc2s1.Cc1c7cnn1C.c16ccccc1Cl.C56 |
O=C(c1cnccn1)N1CCC2(CCCN(c3ncccn3)C2)C1 | 1507266 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][S] | N14CCC2(CCCN5C2)C1.c16cnccn1.c15ncccn1.O=C46 |
COc1cccc(NC(=O)CN(C)C(=O)CN2CCOC(C)C2)c1 | 1804146 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.N17CCOC(C)C1.C3(=O)C6.C4(=O)C7.N46C.CO5.N38 |
O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 | 66047 | [O][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | O=C1C(=O)N(CC3)c2ccc(Br)cc21.c13ccccc1 |
CCOC(=O)CN1CCN(c2cc(C#N)ccn2)CC1 | 638176 | [C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c16cc(C#N)ccn1.N15CCN6CC1.C3(=O)C5.CC4.O34 |
CCCNC(=O)c1ccc(-c2cccc(OC)c2)nc1N | 1710425 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][=C][Ring1][=C][N] | c16ccc7nc1N.c17cccc4c1.CCC5.C36=O.N35.O4C |
O=C(NCC1(c2ccc(F)cc2F)CC1)c1ccc2c(c1)OCO2 | 1390181 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c17ccc(F)cc1F.C167CC1.O=C35.N34.C46 |
Cc1nc(C)n(C2CCCN(C(=O)c3cccc(C)c3C)C2)n1 | 1010716 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][=Ring2][Ring1][=Branch1] | c15cccc(C)c1C.Cc1nc(C)n6n1.C16CCCN4C1.C45=O |
COC(=O)c1ccc(CN(C)C(=O)Nc2ccc3c(c2)COC3)cc1 | 1426801 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)COC2.c19ccc%10cc1.C49=O.N57C.C56=O.CO4.C7%10.N68 |
O=C(OCC1CCCO1)c1ccc(N2CCCCC2=O)cc1 | 1049039 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N] | c15ccc7cc1.N17CCCCC1=O.C16CCCO1.O=C35.O34.C46 |
CCC(C)Nc1ncnc(N2CCCCC2CC)c1N | 539317 | [C][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][=C][N] | c14ncnc5c1N.N15CCCCC16.CCC3C.N34.C6C |
CCc1ccccc1NC(=O)c1nnc(CN)c2ccccc12 | 1142476 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c15nnc6c2ccccc12.c17ccccc14.C35=O.CC7.N34.C6N |
CN1C(=O)CCC2C1CCN2C(=O)c1ccc2c(c1)OCO2 | 1510362 | [C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | CN1C(=O)CCC2C1CCN23.c14ccc2c(c1)OCO2.C34=O |
Cc1noc(C)c1C(=O)NCC1Cc2ccccc2O1 | 423298 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C16Cc2ccccc2O1.Cc1noc(C)c15.C35=O.N34.C46 |
CCC(NC(=O)N(C)Cc1ccoc1C)c1ccc(Cl)cc1 | 772822 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c17ccoc1C.CCC46.C23=O.N35C.N24.C57 |
COc1cc(C)ccc1NC(=O)COC1CCCC1 | 678878 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1] | c15cc(C)ccc16.C14CCCC1.C2(=O)C3.CO5.N26.O34 |
CN(C(=O)CN1CCN(C(=O)c2cccs2)CC1)C1CC1 | 856684 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][C][C][Ring1][Ring1] | N15CCN4CC1.c17cccs1.C3(=O)C5.CN36.C47=O.C16CC1 |
CC(C)(O)CNC(=O)c1sccc1Br | 1724864 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c14sccc1Br.CC(C)(O)C3.C24=O.N23 |
C#CCN(C(=O)Nc1cc(C)nn1C)C1CCCCC1 | 691157 | [C][#C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(C)nn1C.C16CCCCC1.C#CC4.N246.C23=O.N35 |
CN(Cc1ccccc1Cl)C(=O)NCC(=O)NC(C)(C)C | 744590 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc1Cl.C6C4=O.C7(C)(C)C.CN25.C23=O.C58.N36.N47 |
CC1CCC(CNc2ccccc2S(N)(=O)=O)CC1 | 851218 | [C][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring2][Ring1][C] | c14ccccc1S(N)(=O)=O.CC1CCC5CC1.C35.N34 |
CC(=O)Nc1ccc(CN2CC(c3ccccc3C)OCC2C)cc1 | 1445794 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1] | N15CC8OCC1C.c16ccc7cc1.c18ccccc1C.CC4=O.N46.C57 |
O=C(NCc1cccc(Cn2ccnc2)c1)C1CCOCC1 | 374825 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] | c17cccc8c1.C15CCOCC1.n16ccnc1.O=C35.N34.C47.C68 |
COc1ccc2nc3oc(C(=O)NCc4ccc(C)o4)cc3cc2c1 | 28992 | [C][O][C][=C][C][=C][N][=C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][Ring1][#C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c16ccc2nc3oc8cc3cc2c1.c19ccc(C)o1.C58=O.CO6.N57.C79 |
CCC(C)(C)c1ccc(OC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | 659363 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | n15ccc(=O)n(C)c1=O.c16ccc4cc1.CCC6(C)C.C3(=O)C5.O34 |
Cc1cc(NC(=O)CC(C)c2c(C)n[nH]c2C)c2ncccc2c1 | 1741478 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc4c2ncccc2c1.c15c(C)n[nH]c1C.C3(=O)CC5C.N34 |
CC(C)NC(=O)NCc1cccnc1Oc1ccccc1F | 1609707 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18cccnc14.c15ccccc1F.CC6C.C23=O.N26.N37.C78.O45 |
CC1CN(c2ccc(S(C)(=O)=O)cc2N)CCCO1 | 835061 | [C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][C][C][O][Ring2][Ring1][C] | c13ccc(S(C)(=O)=O)cc1N.CC1CN3CCCO1 |
Cn1cc(C(C)(O)CNC(=O)C(C)(C)c2cccc(Cl)c2)cn1 | 1237161 | [C][N][C][=C][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | c16cccc(Cl)c1.Cn1cc5cn1.C3(=O)C6(C)C.C5(C)(O)C4.N34 |
COCCNC(=O)c1cc2cnn(C3CCCC3)c2nc1N | 1711164 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring1][=C][N] | c17cc2cnn8c2nc1N.C18CCCC1.C5C6.C47=O.CO5.N46 |
CC(C)COCC(O)CNC(=O)NC1CCOc2ccccc21 | 1735484 | [C][C][Branch1][C][C][C][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCOc2ccccc21.C6C(O)C7.CC(C)C5.C34=O.O56.N37 |
O=C(c1cnc(C2CCCO2)s1)N1CCc2c(Cl)cccc21 | 1349987 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2c(Cl)cccc21.c14cnc5s1.C15CCCO1.O=C34 |
COc1ccccc1S(=O)(=O)NCC(C)(O)C1CC1 | 836355 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] | c12ccccc1S4(=O)=O.C3C5(C)O.C15CC1.CO2.N34 |
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1C | 1761998 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.N17CC6CC1=O.c15ccccc1F.C46=O.N45 |
CCN(CCC(F)(F)F)C(=O)c1cc(F)cc(F)c1 | 935364 | [C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.C4CC(F)(F)F.N234.C25=O.CC3 |
CC(=O)NC(C)(C)c1noc(CCOc2cc(C)ccc2C)n1 | 1039993 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c15cc(C)ccc1C.c17noc8n1.C67(C)C.CC3=O.C8C4.N36.O45 |
CCOc1ccc2c(C(=O)N3CCC(C)CC3)cc(=O)oc2c1 | 540073 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c7cc(=O)oc2c1.N14CCC(C)CC1.C47=O.CC5.O56 |
Cc1nc2ccc(C(=O)NCCC(C)C)cc2nc1C | 14731 | [C][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C] | Cc1nc2ccc5cc2nc1C.C4CC(C)C.C35=O.N34 |
CCN(CCC#N)C(=O)CNc1ccc(Cl)cc1F | 1312676 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c16ccc(Cl)cc1F.C4CC#N.C2(=O)C5.N234.CC3.N56 |
Cc1cnc(C(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)cn1 | 902351 | [C][C][=C][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][NH1][C][Ring1][#Branch2][=C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | c16ccc2nc8[nH]c2c1.Cc1cnc7cn1.C18CCCO1.C57=O.N56 |
CCOC(=O)C(C)NC(=O)c1cc(C2CC2)oc1C | 254017 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C] | c17cc8oc1C.C3(=O)C6C.C47=O.C18CC1.CC5.O35.N46 |
CC(C)Cn1nc(CO)cc1-c1ccc(N(C)C)cc1 | 1127909 | [C][C][Branch1][C][C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | n13nc4cc15.c15ccc2cc1.CC(C)C3.N2(C)C.C4O |
CCOc1ccc(-c2nnc(SCCc3ccccn3)n2N)cc1 | 362941 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][N][S][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][N][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c19nnc8n1N.c17ccccn1.C6C7.CC4.O45.S68 |
CCC1CCc2sc(C(=O)N3CCC(C(N)=O)C3)cc2C1 | 549927 | [C][C][C][C][C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | C17CCc2sc5cc2C1.N14CCC6C1.C45=O.C6(N)=O.CC7 |
NC(=O)Nc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 | 153904 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.c18ccccc1.c19ccccc1.NC3=O.C47=O.C589.N36.N45 |
CC(C)CNC(=O)c1ccc(NC(=O)NCC(O)c2ccco2)cc1 | 1565212 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccco1.CC(C)C6.C7C%10O.C39=O.C45=O.N36.N48.N57 |
CC(C)NC(=O)NCc1ccc(C(=O)OCC(N)=O)cc1 | 117985 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][C][=C][Ring1][=N] | c19ccc8cc1.C5C(N)=O.CC6C.C34=O.C28=O.N36.N47.C79.O25 |
O=C(C1CC1)N1CCCC(C(=O)N2CCCCc3ccccc32)C1 | 1673884 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring1] | N15CCCCc2ccccc21.N14CCCC7C1.O=C46.C16CC1.C57=O |
COc1ccc(OCCCNC(=O)c2cc(C)nn2C)cc1 | 1572093 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18cc(C)nn1C.C4CC7.C38=O.CO5.O46.N37 |
CCn1nc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1C | 257555 | [C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][=C][Ring1][P][C] | n16nc5cc1C.c14nc7cs1.C7(C)(C)C.C35=O.CC6.N34 |
CCCn1ncc(C(=O)N2CCCC(Cc3ccccc3)C2)c1C | 1618756 | [C][C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C] | n16ncc5c1C.N14CCCC7C1.c18ccccc1.CCC6.C45=O.C78 |
CCc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1 | 1788052 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.N14CCN5CC1.c15nccs1.CC6 |
CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2c(N)cccc21 | 842799 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | n15cc4c(=O)c2c(N)cccc21.N13CC(C)CC(C)C1.C34=O.CC5 |
CCc1[nH]ncc1C(=O)N(CC)CC(=O)NC(C)C | 935701 | [C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c18[nH]ncc17.C5C3=O.C27=O.N245.C6(C)C.CC8.C4C.N36 |
Cc1ccccc1COC1CCN(C(=O)NCc2ccn(C)c2)CC1 | 1745721 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S] | Cc1ccccc18.C16CCN3CC1.c19ccn(C)c1.C34=O.C58.O56.N47.C79 |
COC(=O)CS(=O)(=O)N(C)c1ccc(O)cc1 | 572055 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)CS3(=O)=O.c14ccc(O)cc1.N34C.CO2 |
CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1 | 39766 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc6cc1.C17CC(=O)N8C1.C37=O.C8(C)C.CC4.O45.N36 |
CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1C | 282486 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C] | c13c(Cl)cnn1C.n14nccc15.C15CCCN12.C23=O.CC4 |
CNc1snc(C)c1C(=O)NCc1ccnc(OC(C)(C)C)c1 | 1425054 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O] | c16snc(C)c17.c18ccnc4c1.C3(C)(C)C.C27=O.CN6.N25.C58.O34 |
O=C(NCc1cccnc1)N1CCC(Cc2cccc(F)c2)CC1 | 1218485 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | N14CCC6CC1.c18cccc(F)c1.c17cccnc1.O=C34.N35.C57.C68 |
COC(=O)c1ccc(Cn2ccnc2-c2ccccn2)s1 | 1925273 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][P] | c14ccc6s1.n15ccnc17.c17ccccn1.C34=O.CO3.C56 |
Cc1ccc2c(c1)N(CC(=O)N1CCNCC1)C(=O)C(C)O2 | 422724 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring2][Ring1][C] | Cc1ccc2c(c1)N(CC3=O)C(=O)C(C)O2.N13CCNCC1 |
COc1ccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)cc1OC | 230842 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1][O][C] | n18cnc2c(nnn2C)c1=O.c15ccc7cc16.C4(=O)C8.CO5.N47.O6C |
CN(Cc1ccccc1)C(=O)c1nn2cccnc2c1Cl | 1767730 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c15nn2cccnc2c1Cl.c16ccccc1.CN34.C35=O.C46 |
CCCOc1ccc(NC(=O)NC(C)c2nc(C)no2)cc1Cl | 1689906 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl] | c16ccc8cc1Cl.c19nc(C)no1.CCC5.C34=O.C79C.O56.N38.N47 |
CC(C)(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1 | 1767654 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | n16c(=O)oc2ccccc21.c17csc5n1.CC7(C)C.C4(=O)C6.N45 |
COc1cccc(OCC(=O)Nc2ccc(N)nc2)c1 | 976970 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.c17ccc(N)nc1.C4C3=O.CO5.O46.N37 |
Cc1ccccc1NC(=O)NCCc1nc(-c2cccnc2)n[nH]1 | 253810 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | Cc1ccccc16.c17nc8n[nH]1.c18cccnc1.C34=O.C5C7.N36.N45 |
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2[nH]cnc2C1 | 868315 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | c13ccc(Cl)cc1S4(=O)=O.N14CCc2[nH]cnc2C1.CO3 |
O=C(CCCc1cccs1)N1CCC2(CC1)OCCO2 | 529954 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.O=C3CCC4.c14cccs1 |
Cc1ccc(-c2cc(NC(=O)Cc3ccsc3)on2)cc1 | 173090 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c17cc5on1.c16ccsc1.C4(=O)C6.N45 |
CC1Oc2ccccc2N(CCC(=O)N2CCCn3ncnc32)C1=O | 985024 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O] | CC1Oc2ccccc2N(CCC4=O)C1=O.N14CCCn2ncnc21 |
CCc1nnc(NC(=O)Cc2csc(-c3ccccc3)n2)s1 | 116910 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][S][Ring2][Ring1][Ring2] | c16nnc5s1.c17csc8n1.c18ccccc1.C4(=O)C7.CC6.N45 |
CCCCn1nc(C(=O)Oc2ccccc2C)ccc1=O | 962563 | [C][C][C][C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14ccccc1C.CCCC6.C35=O.O34 |
COCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 | 763720 | [C][O][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16ccc(Cl)c(Cl)c1.C3C2=O.N245.C15CC1.CO3.C46 |
CCC(=O)Nc1cccc(C(=O)NCC(C)(C)c2ccncc2)c1 | 1412959 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16cccc7c1.c18ccncc1.C5C8(C)C.CCC3=O.C47=O.N36.N45 |
Cc1ccc(-c2nc(C(=O)Nc3ccc(F)c(C#N)c3)cs2)o1 | 1194113 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][S][Ring1][P][O][Ring2][Ring1][=Branch1] | c15ccc(F)c(C#N)c1.Cc1ccc7o1.c17nc6cs1.C46=O.N45 |
Cc1c(C(=O)Nc2ccc(N3CCOCC3)cn2)cnn1C | 771071 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=N][N][Ring2][Ring1][Ring2][C] | Cc1c7cnn1C.c15ccc6cn1.N16CCOCC1.C47=O.N45 |
COC(=O)c1ccc(C(=O)NCCCS(N)(=O)=O)cc1 | 663601 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][S] | c15ccc6cc1.C4CCS(N)(=O)=O.C25=O.C36=O.CO2.N34 |
Cc1cccc(C)c1NC(=O)c1c(C)nc2ccc(N)cn12 | 1121496 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][O][Ring1][#Branch1] | c15c(C)nc2ccc(N)cn12.Cc1cccc(C)c14.C35=O.N34 |
CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O | 40724 | [C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)c6c1.C2(=O)C3.C6(F)(F)F.S4(C)(=O)=O.N345.CN2 |
Cc1cc(C(=O)Nc2ccnn2CC(C)C)c2ccc(F)cc2n1 | 1093224 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2ccc(F)cc2n1.c14ccnn16.C6C(C)C.C35=O.N34 |
CN(C)S(=O)(=O)NCC1(c2ccccc2)CC1 | 396366 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | CN(C)S(=O)(=O)N3.c15ccccc1.C145CC1.C34 |
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Oc1ccccc1F | 614403 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | n15c(=O)[nH]c2ccccc2c1=O.c14ccccc1F.O=C3C5.O34 |
Cc1ccc(C)c(C(=O)CSc2nnnn2C)c1 | 27445 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc(C)c4c1.c15nnnn1C.C4(=O)C3.S35 |
O=C(Cn1cnnn1)Nc1ccc(Br)cn1 | 396754 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(Br)cn1.n14cnnn1.O=C2C4.N23 |
COC(=O)NCC(=O)Nc1ccc(OC(F)F)c(F)c1 | 664613 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O] | c17ccc5c(F)c1.C6C4=O.O5C(F)F.C23=O.CO2.N36.N47 |
CC(C)c1nn(C)c2sc(C(=O)NCc3ncn(C)n3)cc12 | 1917900 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=Ring1][#C] | c17nn(C)c2sc6cc12.c18ncn(C)n1.CC7C.C46=O.N45.C58 |
COc1cccc(C(=O)CCC(=O)Nc2ccc(F)cc2)c1 | 712607 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c14cccc6c1.C6(=O)CCC3=O.c15ccc(F)cc1.CO4.N35 |
O=C(C1CC2C=CC1C21CC1)N1CCC(Oc2ccccc2F)CC1 | 303873 | [O][=C][Branch1][S][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1][N][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | C16CC2C=CC1C21CC1.N13CCC4CC1.c15ccccc1F.O=C36.O45 |
O=C1CC(C(=O)NCC2(c3ccccc3Cl)CCC2)CN1 | 1467742 | [O][=C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][O][C][N][Ring2][Ring1][Ring2] | c18ccccc1Cl.O=C1CC6CN1.C178CCC1.C46=O.N45.C57 |
O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1CCOC1 | 815697 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][C][O][C][Ring1][Branch1] | c16ccc7cc1.N15CCCCCC1.C18CCOC1.O=C38.C45=O.N36.N47 |
CC(C)NC(=O)CSc1ccccc1C(=O)N1CCCCCC1 | 120522 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c17ccccc16.N13CCCCCC1.C2(=O)C5.CC4C.C36=O.N24.S57 |
CCc1ccc(C(=O)NC(C)CC(O)c2ccccc2)o1 | 1906561 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c16ccc5o1.C4(C)CC7O.c17ccccc1.C35=O.CC6.N34 |
CN1CCC(C(=O)NC(C2CC2)C2CC2)CC1=O | 592231 | [C][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][S][=O] | CN1CCC5CC1=O.C35=O.C467.C16CC1.C17CC1.N34 |
CC(=O)c1cc(-c2cc(F)ccc2F)n(C2CC2)c1C | 1118147 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][S][C] | c13cc5n4c1C.c15cc(F)ccc1F.CC3=O.C14CC1 |
CC(C)OC(=O)Cn1nc(-c2ccccc2)ccc1=O | 93734 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | n15nc6ccc1=O.c16ccccc1.C3(=O)C5.CC4C.O34 |
CNc1nnc(-c2cnn(-c3ccccc3)c2C)s1 | 1249013 | [C][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][S][Ring1][P] | c16cnn5c1C.c14nnc6s1.c15ccccc1.CN4 |
Cc1cc(CCNC(=O)c2csc(C)n2)on1 | 1711836 | [C][C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][O][N][=Ring1][S] | Cc1cc6on1.c15csc(C)n1.C6C4.C35=O.N34 |
CC(C)CC(C)(NC(=O)c1ncn(-c2ccccc2)n1)C(N)=O | 1429859 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Branch1][C][N][=O] | CC(C)CC4(C)C(N)=O.c15ncn6n1.c16ccccc1.C35=O.N34 |
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