SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=CCNC(=O)COc1ccccc1-c1ccccc1 | 130030 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c16ccccc1.C2(=O)C3.C=CC5.N25.O34 |
CCCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1 | 1907731 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc%10cc1.c18c(C)noc19.CCC5.C34=O.O56.C7%10.N37.N48.C9C |
CCOC(=O)N1CCN(C(=O)c2cc(C)nc3ccccc23)CC1 | 460376 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c18cc(C)nc2ccccc12.N15CCN6CC1.C45=O.C68=O.CC7.O47 |
COc1ccc(NC(=O)C2CCCCCC2)cc1N | 741413 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][N] | c14ccc5cc1N.C16CCCCCC1.C36=O.CO4.N35 |
Cc1cccc(OCCn2cnc3c(cnn3C)c2=O)c1 | 72239 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2] | n16cnc2c(cnn2C)c1=O.Cc1cccc5c1.C4C6.O45 |
Cc1cnc(C(=O)N2CCCCC2c2nc(C)cs2)cn1 | 1010303 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cnc4cn1.N13CCCCC15.c15nc(C)cs1.C34=O |
COC(=O)CCCCNC(=O)c1cc(Cl)ccc1O | 678391 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c15cc(Cl)ccc1O.C2(=O)CCCC4.C35=O.CO2.N34 |
CN(C)C(c1ccccc1)c1nnnn1C1CCCCC1 | 781071 | [C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc1.c13nnnn15.C15CCCCC1.CN2C.C234 |
Cc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl | 1761918 | [C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Cl] | Cc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl |
CN(Cc1ccncc1)C(=O)c1cccc(Br)c1 | 460365 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.c15ccncc1.CN23.C24=O.C35 |
CCCOc1ccc(C2CC(=O)Nc3c2cnn3C(C)C)cc1 | 1004479 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(C2CC(=O)Nc3c2cnn36)cc1.CCC4.C6(C)C.O45 |
CCCC(C)NS(=O)(=O)c1ccccc1Cl | 285222 | [C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S3(=O)(=O)c1ccccc1Cl.CCCC2C.N23 |
CCN(Cc1ccncc1)C(=O)COc1ccccc1O | 100486 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c14ccccc1O.c17ccncc1.C2(=O)C3.N256.CC5.C67.O34 |
CC(C)Oc1ccc(CNC(=O)C2CCCN(C(=O)C3CC3)C2)cn1 | 653609 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c17ccc%11cn1.C19CCCN5C1.CC6C.C49=O.C5%10=O.C1%10CC1.O67.C8%11.N48 |
NC(=O)CN1CCN(C(=O)COc2ccccc2)CC1 | 555328 | [N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N16CCN3CC1.c15ccccc1.NC(=O)C6.C3(=O)C4.O45 |
COc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1OC | 158501 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][O][C] | N16C(=O)Nc2ccccc2S1(=O)=O.c14ccc6cc15.CO4.O5C |
CCCc1cc(CNC(=O)c2cnc(N(C)C)nc2)on1 | 307817 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][O][N][=Ring2][Ring1][C] | c16cnc5nc1.c17cc8on1.CCC7.C36=O.N5(C)C.C48.N34 |
CCN(CC)C(=O)c1cc2ccccc2c(=O)s1 | 220405 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][Ring1][O] | c16cc2ccccc2c(=O)s1.N345.C36=O.CC4.C5C |
CCCn1c(SCCS(N)(=O)=O)nnc1-c1cccc(C)c1 | 1158088 | [C][C][C][N][C][Branch1][N][S][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n13c4nnc15.c15cccc(C)c1.C2CS(N)(=O)=O.CCC3.S24 |
Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C(N)=O)c(C)c1 | 405766 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S3(=O)=O)c(C)c1.c14c5cccc1C.C5(N)=O.N34 |
COCCCNC(=O)c1cccc(Cl)c1Cl | 247650 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.C3CC4.C25=O.CO3.N24 |
CC(C)(C)NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 | 1794309 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c(C#Cc2ccccn2)c1.n16cccn1.CC4(C)C.C35=O.N34 |
Cc1noc(CCCC(=O)Nc2ccccc2N(C)C)n1 | 731966 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c14ccccc15.Cc1noc6n1.C6CCC3=O.N5(C)C.N34 |
COc1ccc2[nH]cc(CCNC(=O)c3n[nH]c4c3CCC4)c2c1 | 1286776 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2[nH]cc9c2c1.c18n[nH]c2c1CCC2.C9C7.C58=O.CO6.N57 |
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C(C)C | 1790303 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][Branch1][C][C][C] | Cc1cc3c(C)n15.n14cnc(C#N)n1.C3(=O)C4.C5(C)C |
CCNc1ccnc(N2CCOC(CCOC)C2)n1 | 889312 | [C][C][N][C][=C][C][=N][C][Branch1][#C][N][C][C][O][C][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][=N][Ring1][S] | c15ccnc6n1.N16CCOC7C1.C7C3.CC4.N45.O3C |
COC(=O)c1cccc(NC(=O)C2(O)CCCC2)c1 | 1291901 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c17cccc5c1.C16(O)CCCC1.C37=O.C46=O.CO3.N45 |
Cc1ccc(SCC(=O)N2CCCC(C(N)=O)C2)cc1C | 1628143 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.N13CCCC5C1.C4C3=O.C5(N)=O.S46 |
Cc1ccc(C)c(Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1 | 151194 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][N][N][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][Ring1][=C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c6c1.c17ccc4cc1.n15nnc7n1.C4(N)=O.C56 |
CC(C)(C)C(=O)N1CCC(C(=O)n2nc(N)c3ccccc32)CC1 | 442798 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C5(=O)n1nc(N)c2ccccc21.N14CCC5CC1.CC(C)(C)C4=O |
Cc1cccc(NC(=O)CS(=O)(=O)c2nccn2C)c1 | 122842 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1nccn1C.Cc1cccc4c1.N34 |
COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1 | 13261 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13c(N)c(C#N)c(C)n14.c14ccccc1.C23=O.CO2 |
CC1CC1CNC(=O)Cc1csc(N2CCCC2=O)n1 | 428663 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O] | c15csc7n1.N17CCCC1=O.CC1CC16.C3(=O)C5.C46.N34 |
COc1ccc(C(=O)CNS(=O)(=O)N(C)C)cc1F | 710306 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][F] | c12ccc4cc1F.N3S(=O)(=O)N(C)C.C4(=O)C3.CO2 |
CCNC(=O)CN(C)C(=O)c1ccc(NC2CC2)nc1 | 674590 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2] | c19ccc7nc1.C3(=O)C6.N46C.C49=O.C18CC1.CC5.N35.N78 |
CC(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1 | 1781729 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c18cc2c(F)cccc2s1.c16cccc7c1.CC4=O.C58=O.N46.N57 |
Cc1ccc(-c2csc(NC(=O)c3ccc(C)[nH]c3=O)n2)c(C)c1 | 1870379 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][=N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c(C)c1.c16ccc(C)[nH]c1=O.c17csc5n1.C46=O.N45 |
Cc1csc(=O)n1CCC(=O)N(C)C1CCCC(C)C1 | 1070716 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1csc(=O)n14.C13CCCC(C)C1.C4CC2=O.N23C |
CC(C)(C)OC(=O)N1CCC(C)(C)c2ccc(N)cc21 | 595324 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=N] | N14CCC(C)(C)c2ccc(N)cc21.CC5(C)C.C34=O.O35 |
COCc1ncc(C(=O)NCc2ccc(OC)cc2)c(N)n1 | 1131812 | [C][O][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | c18ncc7c(N)n1.c19ccc5cc1.C37=O.CO4.C48.N36.C69.O5C |
Cc1cccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1 | 824024 | [C][C][=C][C][=C][C][Branch2][Ring1][O][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.Cc1cccc7c1.C5(C)C4=O.S57.N46 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccnn1C(C)C)O2 | 559493 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)NC(=O)C5(C)O2.c14ccnn16.C35=O.C6(C)C.N34 |
Cc1csc(C2CCCCN2C(=O)c2ccnc(N(C)C)c2)n1 | 1010287 | [C][C][=C][S][C][Branch2][Ring1][N][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | C16CCCCN13.c15ccnc4c1.Cc1csc6n1.C35=O.N4(C)C |
CCc1nnc(NC(=O)c2cc(C3CC3)[nH]n2)s1 | 411800 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][S][Ring1][S] | c17nnc5s1.c16cc8[nH]n1.C46=O.C18CC1.CC7.N45 |
CC(=O)N(CCC(=O)N=c1[nH]c2ccccc2[nH]1)Cc1ccccc1 | 933220 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4CC(=O)N=c1[nH]c2ccccc2[nH]1.c16ccccc1.CC3=O.N345.C56 |
O=C(CNC(=O)c1cccnc1)NC1c2ccccc2CC1O | 1333705 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N3C1c2ccccc2CC1O.c16cccnc1.O=C3C5.C46=O.N45 |
CCC(=O)c1cccc(S(=O)(=O)N2CCCC2CO)c1 | 1833282 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][=C][Ring1][S] | c14cccc(S3(=O)=O)c1.N13CCCC15.CCC4=O.C5O |
CCOC(=O)CCC(C)NC(=O)c1coc2ccccc12 | 1362779 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17coc2ccccc12.C3(=O)CCC6C.C47=O.CC5.O35.N46 |
Cc1ccc(C(=O)C(O)NC(=O)c2ccccc2)cc1 | 47809 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16ccccc1.C5(=O)C4O.C36=O.N34 |
Cc1nnn2c1COCC(CNC(=O)Cc1ccsc1)C2 | 1512074 | [C][C][N][=N][N][C][=Ring1][Branch1][C][O][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][P] | Cc1nnn2c1COCC5C2.c16ccsc1.C3(=O)C6.C45.N34 |
Cc1nnc(-c2cccn2CC(=O)Nc2ccccc2)o1 | 866013 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | Cc1nnc6o1.c16cccn15.c14ccccc1.C5C3=O.N34 |
COC(=O)N1CCc2nc(NC(=O)Cc3ccc(C)cc3)sc2C1 | 208697 | [C][O][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][=Ring1][S][C][Ring2][Ring1][Ring2] | N15CCc2nc7sc2C1.c18ccc(C)cc1.C6(=O)C8.C45=O.CO4.N67 |
CN(Cc1cnn(C)c1)C(=O)Cn1ccc2ccccc21 | 1721785 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15ccc2ccccc21.c16cnn(C)c1.C3(=O)C5.CN34.C46 |
COc1ccc(-n2ccc(C(=O)N3CCOCC3CC(C)C)n2)cc1 | 968820 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.N14CCOCC17.n18ccc6n1.C7C(C)C.C46=O.CO5 |
Cc1nc(C2(NC(=O)C3CC3c3ccco3)CCCC2)no1 | 1272592 | [C][C][=N][C][Branch2][Ring1][N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | Cc1nc7no1.C157CCCC1.c18ccco1.C16CC18.C46=O.N45 |
COC(=O)C1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 | 821596 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | C4(=O)CCS(=O)(=O)c1ccccc1.C15CCN4CC1.C35=O.CO3 |
CC1NCCc2c1sc1nc(CCc3ccco3)nn21 | 400943 | [C][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#C][Ring1][N] | CC1NCCc2c1sc1nc4nn21.c15ccco1.C4C5 |
COc1ccccc1-c1n[nH]c(NC(=O)CC2CC3CCC2C3)n1 | 733205 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=N][Ring1][S] | c15ccccc18.C17CC2CCC1C2.c18n[nH]c6n1.C4(=O)C7.CO5.N46 |
O=C(Cc1ccc[nH]1)Nc1ccc(OCCc2ccccc2)nc1 | 1376968 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C] | c16ccc5nc1.c18ccccc1.c17ccc[nH]1.O=C3C7.C4C8.N36.O45 |
O=C(CSc1nnnn1-c1cccc(O)c1)N1CCCCC1 | 6389 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cccc(O)c1.c15nnnn14.N12CCCCC1.O=C2C3.S35 |
Cc1noc(C2CCCN2C(=O)c2cnn(-c3ccccc3)n2)n1 | 1739827 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1noc7n1.C17CCCN14.c15cnn6n1.c16ccccc1.C45=O |
Cc1cc(C(C)NC(=O)Cc2cccc(F)c2)c(C)s1 | 618904 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | Cc1cc5c(C)s1.c16cccc(F)c1.C3(=O)C6.C45C.N34 |
CN(Cc1ccc(C#N)cc1)C(=O)CN1CCCCC1=O | 1934065 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | c15ccc(C#N)cc1.N14CCCCC1=O.C2(=O)C4.CN23.C35 |
CC1CCC(N(C)C(=O)CCNC(=O)c2ccccc2)CC1 | 239511 | [C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | CC1CCC6CC1.c17ccccc1.C3(=O)CC5.N36C.C47=O.N45 |
COc1ccccc1CNC(=O)CNc1cc(NC(C)=O)ccc1F | 1630051 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c17cc8ccc1F.c14ccccc19.C2(=O)C6.C3(C)=O.CO4.C59.N25.N67.N38 |
Cc1noc(C)c1S(=O)(=O)N1CCCC1c1ccsc1 | 767310 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | Cc1noc(C)c1S2(=O)=O.N12CCCC13.c13ccsc1 |
Cc1oc(-c2ccsc2)nc1CN1CCN(c2nccs2)CC1 | 892688 | [C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | Cc1oc6nc15.N13CCN4CC1.c16ccsc1.c14nccs1.C35 |
Cc1ccc2nc(COC(=O)CNC(=O)C(C)(C)C)cc(=O)n2c1 | 1800412 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2nc7cc(=O)n2c1.C4(=O)C(C)(C)C.C3(=O)C6.C57.O35.N46 |
CC1CCC(NC(=O)CSc2nnc(CO)n2C2CC2)CC1 | 1334081 | [C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch1] | CC1CCC5CC1.c18nnc6n17.C3(=O)C4.C17CC1.N35.S48.C6O |
CCC(C)(NC(=O)c1ccc(F)c(C)c1)C(=O)OC | 1191941 | [C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | c15ccc(F)c(C)c1.CCC4(C)C2=O.C35=O.N34.O2C |
CC1(C)CN(C(=O)NCCc2c(F)cccc2F)CCO1 | 1227236 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][O][Ring2][Ring1][Ring2] | CC1(C)CN3CCO1.c16c(F)cccc1F.C34=O.C5C6.N45 |
Cc1cccc(C(C)C)c1NC(=O)COc1ccccc1N | 354525 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | Cc1cccc6c15.c14ccccc1N.C2(=O)C3.C6(C)C.N25.O34 |
O=C(CSc1nccnc1Sc1ccccc1)NC1CC1 | 450869 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c15nccnc16.c17ccccc1.O=C2C3.C14CC1.S35.S67.N24 |
CCC(=O)Nc1ccc(C2(C(=O)N3CCOCC3)CCCCC2)cc1 | 865786 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.C178CCCCC1.N15CCOCC1.CCC4=O.C57=O.N46 |
CN(C)S(=O)(=O)c1cccc(Cn2nnc(-c3ccccc3)n2)c1 | 237737 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cccc6c1.n15nnc7n1.c17ccccc1.CN4C.C56 |
CC(c1ccccc1)[S+]([O-])c1ccccc1S(C)(=O)=O | 1169361 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | CC2[S+]([O-])c1ccccc1S(C)(=O)=O.c12ccccc1 |
CC(C(=O)NC(C(N)=O)C(C)(C)C)S(=O)(=O)c1ccc(F)cc1 | 1299948 | [C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C2=O)S(=O)(=O)c1ccc(F)cc1.C3(C(N)=O)C(C)(C)C.N23 |
CC(C)CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O | 522782 | [C][C][Branch1][C][C][C][C][N][N][=C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring1][=C][=O] | n15nc6[nH]c1=O.c14ccc(Cl)cc1.CC(C)CC5.C36.N34 |
COc1cc(NC(=O)Cc2ccc[nH]2)ccc1N1CCCC1=O | 1335781 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1][=O] | c14cc5ccc17.N17CCCC1=O.c16ccc[nH]1.C3(=O)C6.CO4.N35 |
Cc1ccc(-c2nc(C)c(C(=O)Nc3cccc4cn[nH]c34)s2)o1 | 416275 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][S][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c16cccc2cn[nH]c12.c18nc(C)c7s1.Cc1ccc8o1.C57=O.N56 |
Cc1nnc(-c2coc(S(=O)(=O)N3CCCCC3C)c2)o1 | 873117 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=C][O][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][Ring2][Ring1][Ring2] | c15coc(S4(=O)=O)c1.N14CCCCC1C.Cc1nnc5o1 |
CN(C)S(=O)(=O)NCc1ccc(OCc2ccccc2)cc1 | 1669723 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | CN(C)S(=O)(=O)N5.c16ccc4cc1.c17ccccc1.C56.O34.C37 |
CCOc1ccccc1C(=O)NCc1c(C)nc2cc(=O)[nH]n2c1C | 1063930 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][=Ring1][O][C] | c18c(C)nc2cc(=O)[nH]n2c1C.c15ccccc17.C37=O.CC4.O45.N36.C68 |
O=C(NCc1nccc(N2CCCC2)n1)c1ccccc1Cl | 1502345 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17nccc5n1.c16ccccc1Cl.N15CCCC1.O=C36.N34.C47 |
O=C(NCCC(=O)N1CCCCC1)Nc1cc(F)ccc1F | 618825 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.N14CCCCC1.C5CC4=O.O=C23.N25.N36 |
Cc1[nH]c2ccccc2c1C(=O)OCc1ccc(C(N)=O)cc1 | 266273 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1[nH]c2ccccc2c15.c17ccc6cc1.C35=O.C6(N)=O.O34.C47 |
COc1cccc(COC(=O)c2ccc(N3CCC(O)CC3)cc2)c1 | 997909 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.c18ccc7cc1.N17CCC(O)CC1.C48=O.CO6.C59.O45 |
Cc1ccsc1CN1CCOC2C(OCc3ccncc3)CCC21 | 1489923 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][O][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P] | N16CCOC2C5CCC21.Cc1ccsc17.c18ccncc1.C67.O45.C48 |
O=C(Nc1ccsc1-c1nnc(C2CC2)o1)c1cccs1 | 871122 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccsc16.c16nnc7o1.c15cccs1.O=C35.C17CC1.N34 |
COC(=O)C(C)(NC(C)=O)c1cc(F)ccc1F | 824892 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.C2(=O)C45C.C3(C)=O.CO2.N34 |
COc1ccc(OCCCn2cc(C(F)(F)F)ccc2=O)cc1 | 974265 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n16cc7ccc1=O.c14ccc5cc1.C3CC6.C7(F)(F)F.CO4.O35 |
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccc(C(N)=O)cc1 | 1051953 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc6cc1.C2(=O)C(C)(C)C.CC4C3=O.C6(N)=O.N24.N35 |
O=C(c1cccnc1)c1ccccc1C(F)(F)F | 454044 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c13ccccc14.c12cccnc1.C4(F)(F)F.O=C23 |
Cn1cnc(CNC(=O)C2(C)CCCc3ccccc32)n1 | 1414547 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][Ring2] | C4(=O)C1(C)CCCc2ccccc21.Cn1cnc6n1.C56.N45 |
O=C(NCCO)Nc1ccc(C(=O)NC2CCCCC2)cc1 | 929081 | [O][=C][Branch1][Branch1][N][C][C][O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc9cc1.C18CCCCC1.O=C34.C6CO.C59=O.N36.N47.N58 |
CCNC(=O)c1ccc(NC(=O)C(CC)CC)c(C)c1 | 1221248 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][=C][Ring1][#C] | c16ccc5c(C)c1.C3(=O)C(CC)CC.C26=O.CC4.N24.N35 |
CCN(CC(=O)NC(C)(C)C)C(=O)C(C)Oc1cccc(C)c1 | 366647 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.C3(=O)C4C.C7C2=O.C8(C)(C)C.N367.CC6.N28.O45 |
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NCCO | 727759 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][O] | Cc1cc8ccc17.C5C(C)C.C28=O.C34=O.C6CO.N25.N37.N46 |
CC(=O)Nc1nonc1NC(=O)CSc1ccccn1 | 6796 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nonc16.c17ccccn1.C3(=O)C4.CC2=O.N25.N36.S47 |
COc1ccc(CN2C(=O)CNC(=O)c3ccccc32)cc1 | 133773 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | C5N1C(=O)CNC(=O)c2ccccc21.c14ccc5cc1.CO4 |
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