SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C | 479408 | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][C] | c15cc(Cl)ccc1C.c14nnn5c1C.C34=O.CO3 |
Cc1ccc(-n2ccnc(NCCC(C)C)c2=O)cc1F | 1622908 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.n15ccnc4c1=O.C3CC(C)C.N34 |
CC(=O)c1ccc(C2CC2c2ccc(C(C)=O)cc2)cc1 | 49134 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c13ccc5cc1.c16ccc4cc1.C15CC16.CC3=O.C4(C)=O |
Cc1cc(N)ccc1S(=O)(=O)N1CCCCCC1 | 485903 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1cc(N)ccc1S2(=O)=O.N12CCCCCC1 |
COc1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1 | 543731 | [C][O][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][=C][Ring2][Ring1][Ring1] | c17nn2ccccc2c1Cl.c15ccc6cc1.C47=O.CO5.N46 |
O=C(Nc1cccc(Cl)c1)c1cc2c([nH]c1=O)CCCC2 | 701674 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c15cc2c([nH]c1=O)CCCC2.c14cccc(Cl)c1.O=C35.N34 |
Cc1ccn2c(C(=O)NCc3noc(-c4ccco4)n3)c(C)nc2c1 | 916660 | [C][C][C][=C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2c7c(C)nc2c1.c18noc9n1.c19ccco1.C57=O.N56.C68 |
Cc1cc(C(=O)NCCNc2cccnc2)nc(N)n1 | 911181 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | Cc1cc7nc(N)n1.c16cccnc1.C37=O.C4C5.N34.N56 |
CCOCc1ccc(CNC(=O)NCc2ccc(C)cc2)cc1 | 1806331 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.c1%11ccc(C)cc1.C34=O.CC5.O56.C69.C7%10.N37.N48.C8%11 |
COc1ccc(C(N)=O)c(OCc2coc(-c3ccccc3)n2)c1 | 1817787 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring2][O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15ccc7c6c1.c18coc9n1.c19ccccc1.C7(N)=O.CO5.O46.C48 |
O=C1CCCN1CC(=O)N(CCO)C1CCCC1 | 571226 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1] | O=C1CCCN15.C14CCCC1.C5C2=O.N234.C3CO |
Nc1ccc(C(=O)NCCc2cccs2)c(Cl)c1 | 1797189 | [N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][P] | Nc1ccc5c(Cl)c1.c16cccs1.C35=O.C4C6.N34 |
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)c1cccs1 | 1666794 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c18ccc(S5(=O)=O)cc1.c17cccs1.O=C37.C16CC1.N34.C48.N56 |
Cc1ccc(CC(=O)OCCCc2ccncc2)cc1 | 924040 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16ccncc1.C5C3=O.C4CC6.O34 |
COc1ccc(C(=O)N2CCC(O)(CO)CC2)c(OC)c1OC | 917567 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7c5c16.N13CCC8(O)CC1.C37=O.CO4.C8O.O5C.O6C |
CCCNC(=O)c1cccc(NC(=O)COc2ccccc2Cl)c1 | 222528 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] | c19cccc8c1.c16ccccc1Cl.C4(=O)C5.CCC7.C39=O.N37.N48.O56 |
Cc1nnc(SCC(=O)NC2CCC(C)CC2)s1 | 105947 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring1][P] | C15CCC(C)CC1.Cc1nnc6s1.C4C3=O.S46.N35 |
COCCN(CC(=O)N(C)C)Cc1c(F)cccc1F | 1410795 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c17c(F)cccc1F.C5C2=O.C3C4.N456.N2(C)C.CO3.C67 |
N#Cc1cccc(NC(=O)COC(=O)C2CCOCC2)c1 | 376788 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc6c1.C17CCOCC1.C4(=O)C5.C37=O.N46.O35 |
Cc1cc(CN(C)C(=O)c2occc2COc2ccccc2)no1 | 379489 | [C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | Cc1cc8no1.c17occc19.c15ccccc1.N36C.C37=O.C68.C49.O45 |
Cc1ccc(NC(=O)COc2ccccn2)cc1Cl | 637618 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][Cl] | Cc1ccc6cc1Cl.c15ccccn1.C3(=O)C4.N36.O45 |
COc1ccc(CNc2cnn(C(C)(C)C)c2)cc1OC | 1382989 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring1][P][O][C] | c13ccc8cc14.c16cnn7c1.C7(C)(C)C.CO3.C58.N56.O4C |
CCc1cccc(CC)c1NC(=O)CN1CCOCC1C1CC1 | 1374448 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cccc6c14.N13CCOCC17.C2(=O)C3.C17CC1.CC5.C6C.N24 |
Cc1ccc(C)c(NC(=O)CSc2nnc(C(C)C)n2C)c1 | 1587483 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c17nnc6n1C.C3(=O)C4.C6(C)C.N35.S47 |
NC(=O)c1csc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 | 1539217 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c17csc6c1.c18nccs1.NC7=O.C46=O.N45 |
CCOc1ccccc1OCC(=O)NCc1ccc(F)cc1 | 112949 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccccc16.c18ccc(F)cc1.C4C2=O.CC3.O35.O46.N27.C78 |
Cn1ccc(C(=O)CSc2nnnn2C2CC2)c1 | 347134 | [C][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][P] | Cn1ccc4c1.c16nnnn15.C4(=O)C3.C15CC1.S36 |
CCOC(=O)CC1CCCCN1C(=O)c1cc(C)on1 | 1158763 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | C16CCCCN13.c15cc(C)on1.C2(=O)C6.C35=O.CC4.O24 |
COCCCNc1ccc(-c2cccc(N)c2)cn1 | 704598 | [C][O][C][C][C][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=N][Ring1][=N] | c15ccc6cn1.c16cccc(N)c1.C3CC4.CO3.N45 |
CCc1nn(C)c(CC)c1CN1CCNC(=O)C1C(C)C | 1440081 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C] | c14nn(C)c5c16.N12CCNC(=O)C13.C3(C)C.CC4.C5C.C26 |
CC(C)CC(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 | 1595029 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15ccc6nn1.CC(C)CC4=O.N16CCCCC1 |
COCC(=O)Nc1cccc(NCC(=O)OC)c1 | 596801 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][N] | c16cccc7c1.C4C3=O.C5C2=O.CO4.N36.N57.O2C |
O=S(=O)(NCC(O)c1ccoc1)c1cc(Cl)ccc1Cl | 1082406 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | O=S3(=O)c1cc(Cl)ccc1Cl.c14ccoc1.C2C4O.N23 |
Cc1ccc(NC(=O)c2csc(-c3ccc(C)o3)n2)nc1 | 415705 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O][N][=C][Ring2][Ring1][Ring2] | Cc1ccc5nc1.c16csc7n1.c17ccc(C)o1.C46=O.N45 |
COc1cc(C)ccc1NC(C)C(=O)NCC(C)C | 1660202 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | c13cc(C)ccc16.C4(C)C2=O.C5C(C)C.CO3.N46.N25 |
Cc1ccc(NC(=O)NCc2ccco2)c(OCC2CCCO2)c1 | 1668135 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c6c1.c1%10ccco1.C19CCCO1.C34=O.N38.N47.C7%10.O56.C59 |
Cc1ccc(NC(=O)CC2=CCCCC2)cc1S(C)(=O)=O | 1318321 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.C3(=O)CC1=CCCCC1.N34 |
Cc1ccncc1C(=O)c1cccc(C(F)(F)F)c1 | 605056 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1ccncc12.c13cccc4c1.C4(F)(F)F.C23=O |
CCN(C(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(F)c(F)c1 | 609323 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16nc2nc(C)cc(C)n2n1.c15ccc(F)c(F)c1.N345.C36=O.CC4 |
CCN(CC)C(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1 | 782158 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][S] | c19cc6n(C)n1.N14CCOCC1.C5C4=O.N378.C39=O.CC7.C8C.O56 |
CCCCNC(=O)CCn1ncc2c(Cl)cccc21 | 540897 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ncc2c(Cl)cccc21.C3(=O)CC5.CCCC4.N34 |
O=C(CC1CC2CCC1C2)OCc1ccc(-n2cccn2)cc1 | 982244 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | C15CC2CCC1C2.c16ccc7cc1.n17cccn1.O=C3C5.O34.C46 |
CC(=O)Nc1ccc2nc(NC(=O)CCn3cc(C)cn3)sc2c1 | 1721782 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2nc6sc2c1.n18cc(C)cn1.C5(=O)CC8.CC4=O.N47.N56 |
COC(=O)Nc1ccc(OC(=O)c2cc3c(C)nn(C)c3s2)cc1 | 1840214 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c19cc2c(C)nn(C)c2s1.c18ccc7cc1.C46=O.C59=O.CO4.N68.O57 |
Cc1ccc(S(=O)(=O)CCc2ccncc2)cc1 | 2320 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | Cc1ccc(S(=O)(=O)CC3)cc1.c13ccncc1 |
Cc1ccccc1CNC(=O)Nc1ccnn1C(C)C | 584489 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | Cc1ccccc17.c15ccnn16.C23=O.C6(C)C.C47.N24.N35 |
Cc1cccc(C(=O)N2CCC(=O)N(CC3CC3)CC2)c1 | 219828 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2] | N14CCC(=O)N6CC1.Cc1cccc5c1.C45=O.C17CC1.C67 |
COc1ccc(Cl)cc1N(C)C(=O)c1cccc(-n2cnnn2)c1 | 1072253 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14ccc(Cl)cc15.c16cccc7c1.n17cnnn1.N35C.C36=O.CO4 |
Nn1c(SCc2ccccc2Br)nncc1=O | 1121749 | [N][N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][N][=C][C][Ring1][#C][=O] | Nn1c5nncc1=O.c14ccccc1Br.S35.C34 |
N#CCCN(CCN1CCOCC1)Cc1cc(=O)c(O)co1 | 1718188 | [N][#C][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2] | c16cc(=O)c(O)co1.N14CCOCC1.N#CCC2.N235.C3C4.C56 |
O=C(CCC(=O)NC1CCCCCC1)NCc1cccc2[nH]ccc12 | 1842977 | [O][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c17cccc2[nH]ccc12.O=C3CCC4=O.C16CCCCCC1.N46.N35.C57 |
COc1cc(NCC(C)C)nc(C2CCCO2)n1 | 1245211 | [C][O][C][=C][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][S] | c13cc5nc6n1.C16CCCO1.C4C(C)C.CO3.N45 |
Cc1cc(NC(=O)C2CCN(c3ccccc3)CC2)no1 | 205729 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | C17CCN6CC1.Cc1cc5no1.c16ccccc1.C47=O.N45 |
C=C(C)COc1cccc(NC(=O)N2CCCC2CO)c1 | 1201593 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][=C][Ring1][S] | c16cccc7c1.N14CCCC18.C=C(C)C5.C34=O.O56.N37.C8O |
Cc1c(C(=O)NCCCOC2CCOC2)cnn1-c1ccncc1 | 1395586 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][O][C][Ring1][Branch1][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c7cnn18.c18ccncc1.C15CCOC1.C6CC4.C37=O.N36.O45 |
COc1cccc(F)c1C(C)NC(=O)N1CCC(OC)CC1 | 1108295 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2] | c15cccc(F)c17.N13CCC4CC1.C67C.C23=O.CO5.N26.O4C |
NC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 | 1105879 | [N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring1][S] | c16cccc7c1.c14ncc5s1.C7(F)(F)F.NC3=O.N34.C56 |
CCc1ccccc1NC(=O)CSc1nnc2ccc(N)cn12 | 311224 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17nnc2ccc(N)cn12.c16ccccc15.C3(=O)C4.CC6.N35.S47 |
CCC(NC(=O)NC1CCCC2OCCC12)c1cccs1 | 1367803 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][C][C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C16CCCC2OCCC12.c17cccs1.CCC57.C34=O.N35.N46 |
CC(C)(NC(=O)Nc1ccncc1F)c1cn(-c2ccccc2)nn1 | 1549338 | [C][C][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16ccncc1F.c17cn8nn1.c18ccccc1.CC57C.C34=O.N35.N46 |
CC(C)COC(=O)Nc1nnc(C2CCCCC2)s1 | 19889 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c16nnc7s1.C17CCCCC1.CC(C)C5.C34=O.O35.N46 |
CC(C)CCOC(=O)C(C)NC(=O)c1cccs1 | 1274082 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC(C)CC4.C2(=O)C5C.c16cccs1.C36=O.O24.N35 |
COc1cccc(-c2nnc(-c3ccc(-n4ccnc4)nc3)o2)c1 | 873834 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.c18ccc6nc1.c17nnc8o1.n16ccnc1.CO5 |
Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCC2)cc1 | 286436 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)CC3=O)cc1.C14CCCCC1.N34 |
COc1ccccc1NC(=O)CCC1=C(C)NS(=O)(=O)N=C1C | 247622 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][=Branch2][C] | C2(=O)CCC1=C(C)NS(=O)(=O)N=C1C.c13ccccc14.CO3.N24 |
Cc1cccc(C(C)C)c1NC(=O)C(C)Nc1ccn(C)n1 | 1050991 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | Cc1cccc6c15.c14ccn(C)n1.C2(=O)C3C.C6(C)C.N25.N34 |
COc1ccc(C(O)CCC(=O)NC(C)(C)C)cc1 | 705891 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c13ccc5cc1.C5(O)CCC2=O.C4(C)(C)C.CO3.N24 |
CC(O)CC1COCCN1C(=O)NCCC1=CCCCC1 | 1544747 | [C][C][Branch1][C][O][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C4CC1=CCCCC1.C15COCCN12.CC(O)C5.C23=O.N34 |
COc1ccc(-c2ccc(C(C)=O)cc2)c(OC)c1OC | 108426 | [C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c13ccc7c4c15.c17ccc6cc1.C6(C)=O.CO3.O4C.O5C |
COc1cc(C(=O)Nc2ccn(C)n2)ccc1OCCC(C)C | 436400 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][C][C][Branch1][C][C][C] | c15cc8ccc16.c17ccn(C)n1.C4CC(C)C.C38=O.CO5.N37.O46 |
CC(=O)c1ccc(-n2c(C)nc3ccccc32)cc1 | 1796359 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S] | n15c(C)nc2ccccc21.c14ccc5cc1.CC4=O |
CC(c1ccncc1)N(C)S(=O)(=O)c1cccc(Cl)c1C#N | 1046114 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#N] | S3(=O)(=O)c1cccc(Cl)c1C#N.c14ccncc1.CC24.N23C |
Cc1noc(COc2ccc(F)cc2Br)n1 | 327409 | [C][C][=N][O][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][=N][Ring1][#C] | c14ccc(F)cc1Br.Cc1noc5n1.C35.O34 |
CC(C)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CS2 | 262251 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CS2.c16ccccc14.CC6C.C35=O.N34 |
CC(C)(NC(=O)C1CC2CCC1O2)c1ccc2c(c1)OCCO2 | 963823 | [C][C][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C15CC2CCC1O2.CC46C.C35=O.N34 |
CC(=O)C(NC(=O)COc1ccccc1Br)C(C)C | 418882 | [C][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][C] | CC(=O)C5C(C)C.c14ccccc1Br.C2(=O)C3.N25.O34 |
Cn1cnnc1CNc1ccc(S(N)(=O)=O)cc1 | 499301 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cc1.Cn1cnnc14.C24.N23 |
CC(C)c1ccc(S(=O)(=O)Nc2cccc(N)c2)cc1 | 426697 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.c14cccc(N)c1.CC5C.N34 |
Cc1ccnc2nc(C(=O)N3CCCCC3C)nn12 | 1823521 | [C][C][=C][C][=N][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][Ring1][=C] | Cc1ccnc2nc5nn12.N14CCCCC1C.C45=O |
CC(C)CC1(C)Nc2ccccc2C(=O)N1Cc1ccco1 | 898549 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1] | C14(C)Nc2ccccc2C(=O)N13.c15ccco1.CC(C)C4.C35 |
CC(CO)NC(=O)c1coc(-c2ccc(Br)cc2F)n1 | 1485292 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=N][Ring1][=N] | c16ccc(Br)cc1F.c15coc6n1.CC4CO.C35=O.N34 |
O=C1CC2CCC(CN1)N2C(=O)CCn1nnc(-c2ccccc2)n1 | 878659 | [O][=C][C][C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | O=C1CC2CCC(CN1)N23.n14nnc5n1.c15ccccc1.C3(=O)CC4 |
O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(O)c1 | 327511 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15cccc(O)c1.O=C35.C4C6.N34 |
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3F)o2)ccn1 | 1876163 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][=C][C][=N][Ring2][Ring1][#Branch1] | Cc1cc5ccn1.c17ccccc1F.c16ncc7o1.C4(=O)CC6.N45 |
CCC(=O)N=c1sc2cc(OC)ccc2n1CC(=O)OC | 86293 | [C][C][C][=Branch1][C][=O][N][=C][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=Branch1][C][=O][O][C] | CCC(=O)N=c1sc2cc4ccc2n15.C5C3=O.O4C.O3C |
CCOc1cccc(NCc2c(C)nn(C)c2C)c1 | 494038 | [C][C][O][C][=C][C][=C][C][Branch1][P][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring1][S] | c17c(C)nn(C)c1C.c14cccc6c1.CC3.O34.N56.C57 |
O=C(Cc1csc(N2CCCC2=O)n1)NCC1CCCO1 | 1799796 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][N][C][C][C][C][C][O][Ring1][Branch1] | c16csc7n1.N17CCCC1=O.C15CCCO1.O=C3C6.N34.C45 |
Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccc(C#N)cc1 | 267755 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.Cc1nc6sc15.c16ccccn1.C35=O.N34 |
CCOC(=O)c1cc(-c2ccc(OCC)cc2)[nH]n1 | 1001219 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][NH1][N][=Ring1][=C] | c18ccc6cc1.c17cc8[nH]n1.C37=O.CC4.O34.O56.C5C |
Cc1nn(C)c(C)c1CN(C)C(=O)c1c(Br)cnn1C | 62274 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C] | Cc1nn(C)c(C)c15.c14c(Br)cnn1C.N23C.C24=O.C35 |
COC(=O)c1ccc(CNC(=O)Nc2ccc(=O)n(C)c2)cc1 | 650920 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc(=O)n(C)c1.c18ccc9cc1.C38=O.C45=O.CO3.C69.N46.N57 |
CCC1CC1NC(=O)NCC(C)(O)c1cnn(C)c1 | 1457134 | [C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c17cnn(C)c1.C4C7(C)O.C16CC15.C23=O.CC6.N25.N34 |
CN(CCOc1ccc(Cl)cc1)C(=O)Nc1cnn(C)c1 | 1186612 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15ccc(Cl)cc1.c17cnn(C)c1.CN26.C6C4.C23=O.O45.N37 |
CCC1CCCCC1NC(=O)NCCNS(C)(=O)=O | 1166367 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | C18CCCCC17.S6(C)(=O)=O.C23=O.C4C5.CC8.N27.N34.N56 |
O=C(NCCc1cccnc1)N1CCOCC1C1CC1 | 1363584 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC16.c15cccnc1.O=C23.C4C5.C16CC1.N24 |
Cc1ccc(N)cc1S(=O)(=O)NC(C)CC(C)C | 488252 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1ccc(N)cc1S3(=O)=O.C2(C)CC(C)C.N23 |
CC(=O)c1csc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1 | 1634396 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][=N][Ring2][Ring1][C] | n16ccc(=O)n(C)c1=O.c15csc4n1.C3(=O)C6.CC5=O.N34 |
CCNC(=O)c1nccc2c(N)c(OC)c(OC)cc12 | 1530350 | [C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][Ring1][O] | c17nccc2c(N)c4c5cc12.C37=O.CC6.N36.O4C.O5C |
COCCN(C(C)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | 943579 | [C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c16c(N)n7c(=O)[nH]c1=O.c18ccccc1.C4C5.N356.C3(C)=O.CO4.C78 |
Cc1ccc(F)cc1NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 160227 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N] | c15ccc2[nH]c(=O)c(=O)[nH]c2c1.Cc1ccc(F)cc14.C35=O.N34 |
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