SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)c1ccccc1NC(=O)CN1CCN(CC(F)F)CC1 | 1847279 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | c16ccccc15.N13CCN4CC1.C2(=O)C3.C4C(F)F.CC6=O.N25 |
Cc1nc(-c2cccc(CNC(=O)c3ccc(F)cc3O)c2)n[nH]1 | 1736203 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][#Branch1] | c16ccc(F)cc1O.c18cccc7c1.Cc1nc8n[nH]1.C46=O.C57.N45 |
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCC(C)C | 160153 | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] | c13ccc(S4(=O)=O)cc15.C2(=O)CCC(C)C.N4(C)C.CO3.N25 |
Cc1ccc(NC(=O)CNC(=O)OCC(F)(F)F)cc1 | 1154305 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.C5C(F)(F)F.C3(=O)C6.C24=O.N37.N46.O25 |
CCC(C)C(NC(=O)c1cc(C)cc(C)c1)C(=O)OC | 819089 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | CCC(C)C4C2=O.c15cc(C)cc(C)c1.C35=O.N34.O2C |
COc1cccc(C(=O)N2CCC3CC(C)OC3C2)c1 | 1490933 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C] | N14CCC2CC(C)OC2C1.c15cccc6c1.C46=O.CO5 |
CCCn1nnc(CO)c1COc1cccc(OC)c1 | 841065 | [C][C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | n15nnc6c17.c13cccc4c1.CCC5.C6O.C27.O23.O4C |
CN(Cc1nc(C(F)(F)F)cs1)S(=O)(=O)c1ccccc1 | 1043114 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14nc5cs1.C5(F)(F)F.CN23.C24 |
Cc1ccn2c(=NC(=O)c3cc(-c4cccs4)[nH]n3)[nH]nc2c1 | 1310002 | [C][C][C][=C][N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2][NH1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c(=NC5=O)[nH]nc2c1.c15cc6[nH]n1.c16cccs1 |
CCC(C)NC(=O)Nc1cc(F)c(OC)cc1OC | 1310834 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C] | c17cc(F)c4cc15.CCC6C.C23=O.N26.N37.O4C.O5C |
COc1ccccc1C1CNC(=O)N1c1ccccc1 | 787465 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc14.C14CNC(=O)N13.c13ccccc1.CO2 |
Cn1nccc1CNc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1 | 1402870 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring1][=C] | c14nc2c(cnn25)c(=O)[nH]1.Cn1nccc16.C5(C)(C)C.C36.N34 |
COc1ccc(F)cc1NC(=O)c1ccc(-n2cccn2)c(F)c1 | 1447961 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c14ccc(F)cc15.c16ccc7c(F)c1.n17cccn1.C36=O.CO4.N35 |
COc1cc(C)cc(C(=O)N(C)C2CC(C)(OC)C2(C)C)c1O | 1291105 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][O] | c15cc(C)cc7c1O.C16CC4(C)C1(C)C.C37=O.N36C.CO5.O4C |
CSc1ccc(Cl)cc1NC(=O)c1ccc(C)o1 | 679013 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c15ccc(Cl)cc13.c14ccc(C)o1.C24=O.CS5.N23 |
CNC(=O)NCC(=O)N(C)Cc1cc(C(=O)OC)c(C)o1 | 1334695 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][Ring1][#Branch2] | c19cc8c(C)o1.C6C5=O.C34=O.N57C.C28=O.CN3.N46.C79.O2C |
Cc1ccc(C)c2c1OCCc1c-2n[nH]c1C(N)=O | 847742 | [C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][#Branch1][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][N][=O] | Cc1ccc(C)c2c1OCCc1c-2n[nH]c13.C3(N)=O |
CN(C)C(=O)CCOC(=O)C(C)(C)Cc1cccc(Cl)c1 | 1726255 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C2(=O)C(C)(C)C5.c15cccc(Cl)c1.C3(=O)CC4.CN3C.O24 |
COc1ccccc1Nc1ncccc1C(=O)NCc1ncn(C)n1 | 1415210 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c13ccccc16.c15ncccc17.c18ncn(C)n1.C27=O.CO3.N56.N24.C48 |
CCC(C)C(CO)NC(=O)c1ccc2nc(-n3cccc3)sc2c1 | 1606173 | [C][C][C][Branch1][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][Ring1][#Branch2][=C][Ring1][=C] | c16ccc2nc7sc2c1.CCC(C)C5CO.n17cccc1.C46=O.N45 |
C=C(C)CN1C(=O)CNc2cc3c(cc21)CCCC3 | 1130891 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][Ring1][Branch2] | C=C(C)CN1C(=O)CNc2cc3c(cc21)CCCC3 |
O=C(Nc1cccc(OCCc2ccccc2)c1)c1cnccn1 | 762219 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16cccc5c1.c18ccccc1.c17cnccn1.O=C37.C4C8.N36.O45 |
O=C(NCc1ccc(Cn2cncn2)cc1)c1cnc2ccccc2n1 | 647311 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15cnc2ccccc2n1.c17ccc8cc1.n16cncn1.O=C35.N34.C47.C68 |
COCc1cccc(NC(=O)NCc2ccc(C(=O)N(C)C)cc2)c1 | 1187620 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c1%10cccc8c1.c1%11ccc9cc1.C34=O.C59=O.N5(C)C.CO6.C6%10.N38.N47.C7%11 |
Cc1ccc2ncc(C(=O)NCCc3cnn(C)c3)n2c1 | 1738358 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2ncc6n2c1.c17cnn(C)c1.C46=O.C5C7.N45 |
Cc1ccccc1-n1nccc1NC(=O)c1ccc2c(c1)nnn2C | 1220340 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c15ccc2c(c1)nnn2C.Cc1ccccc16.n16nccc14.C35=O.N34 |
CCOCc1nc(-c2ccc(N3CCCC3)cc2)n(C)n1 | 1471570 | [C][C][O][C][C][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][C][C][N][=Ring1][P] | c17nc8n(C)n1.c18ccc6cc1.N16CCCC1.CC4.O45.C57 |
CC(C)S(=O)(=O)NC1CCOc2ccccc21 | 661042 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCOc2ccccc21.CC(C)S3(=O)=O |
COC(=O)C(C)CN(C)C(=O)c1ccc(O)cc1O | 574830 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c15ccc(O)cc1O.C2(=O)C(C)C4.N34C.C35=O.CO2 |
CC(=O)N1CCCC1C1NCCc2c(O)cc(O)cc21 | 1267891 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N] | N13CCCC1C1NCCc2c(O)cc(O)cc21.CC3=O |
Cc1cc(CN2CCN(Cc3ccncc3)CC2)on1 | 1339344 | [C][C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][N][=Ring2][Ring1][Ring1] | N14CCN5CC1.Cc1cc6on1.c17ccncc1.C46.C57 |
Cc1cn2cc(NC(=O)COc3ccc(C(N)=O)cc3)ccc2n1 | 1849418 | [C][C][=C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | Cc1cn2cc7ccc2n1.c16ccc8cc1.C4(=O)C5.C8(N)=O.N47.O56 |
O=C(c1ccno1)N1CCC2(CC(=O)N(c3ccc(F)cc3)C2)C1 | 1516132 | [O][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring1][P] | N14CCC2(CC(=O)N6C2)C1.c16ccc(F)cc1.c15ccno1.O=C45 |
Cc1nc2ccc(NC(=O)C(CC(C)C)NC(N)=O)cc2s1 | 445433 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nc2ccc6cc2s1.C3(=O)C5CC(C)C.C4(N)=O.N36.N45 |
COCCn1nc(-c2ccccc2OC)cc(N)c1=O | 1246357 | [C][O][C][C][N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][N][C][Ring1][#C][=O] | n15nc6cc(N)c1=O.c16ccccc14.C3C5.CO3.O4C |
COC(=O)c1cc(-c2ccc(OC)c(C(C)(C)C)c2)[nH]c(=O)n1 | 1259926 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][NH1][C][=Branch1][C][=O][N][=Ring2][Ring1][Ring1] | c15cc7[nH]c(=O)n1.c17ccc4c6c1.C6(C)(C)C.C35=O.CO3.O4C |
Cc1ccc(C(C)NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)o1 | 716746 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][O][Ring2][Ring1][=Branch1] | c16cc8c[nH]c1=O.Cc1ccc7o1.C8(F)(F)F.C57C.C34=O.N35.N46 |
COC(=O)c1cc(CNC(=O)c2ccc(C)nc2)ccc1OC | 361481 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][C] | c17cc9ccc15.c18ccc(C)nc1.C37=O.C48=O.CO3.C69.N46.O5C |
O=C(Nc1ccc2c(c1)COC2)c1cccc(-c2ccoc2)c1 | 1407835 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c14ccc2c(c1)COC2.c15cccc6c1.c16ccoc1.O=C35.N34 |
COC(=O)CC1CCCCN1S(=O)(=O)C(F)F | 500975 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F] | C14CCCCN13.S3(=O)(=O)C(F)F.C2(=O)C4.CO2 |
Cc1cccc(C)c1NC(=O)NC1CCc2ccccc21 | 107954 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.Cc1cccc(C)c15.C34=O.N35 |
COc1ccc(C(=O)NCC(=O)N2CCc3ccccc32)cc1OC | 278036 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | N15CCc2ccccc21.c16ccc9cc17.C8C5=O.C49=O.CO6.N48.O7C |
CCN(CCOC)C(=O)Nc1ccc(-n2ccnc2)cc1 | 1504011 | [C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c18ccc9cc1.n19ccnc1.N367.C7C5.C34=O.CC6.O5C.N48 |
COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1 | 172085 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.n16c(C)csc1=O.C3(=O)CC6.CO4.C57.N35 |
Cc1c(C(=O)N2CCCC2Cn2cccn2)oc2c(F)cccc12 | 959081 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1] | Cc1c4oc2c(F)cccc12.N13CCCC16.n15cccn1.C34=O.C56 |
COc1ccc(OC)c(CNC(=O)c2ccc3[nH]cnc3c2)c1 | 238513 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c18ccc2[nH]cnc2c1.c15ccc6c9c1.C48=O.CO5.O6C.C79.N47 |
COc1cccc(CNC(=O)COc2cccc(Cl)c2)c1 | 124385 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c16cccc(Cl)c1.C3(=O)C4.CO5.C78.N37.O46 |
Cc1ccc2c(N)c(C(=O)c3ccccn3)sc2n1 | 1478010 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][=C][=N][Ring2][Ring1][C] | Cc1ccc2c(N)c4sc2n1.c15ccccn1.C45=O |
CCC(CNS(=O)(=O)N1CC(C)OC(C)C1)c1ccccc1 | 441333 | [C][C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N2S(=O)(=O)N1CC(C)OC(C)C1.c13ccccc1.CCC3C2 |
N#Cc1cccc(CNC(=O)NCCCCN2CCOCC2)c1 | 668527 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc8c1.N17CCOCC1.C6CCC7.C34=O.C58.N35.N46 |
CC(C)(C)N1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O | 343914 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][=O] | c14ccc(F)c(Cl)c1.N16CC5CC1=O.CC6(C)C.C35=O.N34 |
Nc1nc(N)nc(COC(=O)COc2ccc3c(c2)CCC3)n1 | 1601264 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCC2.Nc1nc8nc(N)n1.C4(=O)C6.C58.O45.O67 |
CSc1nnc(CNC(=O)Nc2ccccc2F)n1C | 104598 | [C][S][C][=N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][P][C] | c18nnc7n1C.c16ccccc1F.C34=O.CS8.C57.N35.N46 |
Cc1nc(C(=O)NCCc2nc(-c3ccccc3)cs2)c(C)s1 | 1470358 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1nc6c(C)s1.c17nc8cs1.c18ccccc1.C46=O.C5C7.N45 |
CC(C)(CNC(=O)c1cc2ccccc2oc1=O)c1ccncc1 | 1414261 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc2ccccc2oc1=O.c16ccncc1.CC6(C)C4.C35=O.N34 |
CCC(CC)N(CCO)S(=O)(=O)c1ccc(C)s1 | 571303 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | S4(=O)(=O)c1ccc(C)s1.CCC2CC.N234.C3CO |
COCCCNC(=O)c1cccc(Oc2ccccc2)c1 | 181201 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c18cccc5c1.c16ccccc1.C4CC7.C38=O.CO4.N37.O56 |
O=C(Nc1ccccc1)n1c(=O)[nH]c2ccccc21 | 1693464 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3n1c(=O)[nH]c2ccccc21.c14ccccc1.N34 |
Cn1cc(CN2CCCC(c3nnsc3S(C)(=O)=O)C2)cn1 | 303013 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][S][C][N][=N][S][C][=Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1] | c16nnsc1S(C)(=O)=O.N14CCCC6C1.Cn1cc5cn1.C45 |
O=C(Nc1ccc(NC(=O)c2cccs2)cc1O)c1ccccc1 | 137112 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cc1O.c18ccccc1.c17cccs1.O=C38.C47=O.N35.N46 |
Cc1cnc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cn1 | 805268 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][=N][Ring2][Ring1][Ring2] | c14cc6ccc1Cl.Cc1cnc5cn1.C6(F)(F)F.C35=O.N34 |
COc1ccccc1CNC(=O)COC(=O)c1[nH]nc2ccccc12 | 124101 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c18[nH]nc2ccccc12.c16ccccc19.C4(=O)C5.C38=O.CO6.C79.N47.O35 |
Cn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1 | 1763618 | [C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1] | Cn1c5nnc16.N13CCCCC1.C16CCCCC1.C4C3=O.S45 |
CCOc1c(Cl)cc(C(=O)N(CC(N)=O)C(C)C)cc1OC | 145451 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring1][P][O][C] | c14c5cc8cc1Cl.C6C(N)=O.C28=O.N267.C7(C)C.CC3.O34.O5C |
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1C | 1827018 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C] | Cc1nc2ncnn2c(C)c14.N13CCOCC1C.C4CC3=O |
COc1ccccc1N1CCN(C(=O)C2CNC(=O)N2)CC1(C)C | 1158651 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][Branch1][C][C][C] | N15CCN3CC1(C)C.c14ccccc15.C16CNC(=O)N1.C36=O.CO4 |
CCC1=C(C(=O)OC(C)C)C(c2ccncc2)NC(=O)N1 | 1708116 | [C][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | CCC1=C(C3=O)C5NC(=O)N1.c15ccncc1.C4(C)C.O34 |
CCOc1cccc2cc(C(C)NC(=O)C3CCCO3)oc12 | 1216553 | [C][C][O][C][=C][C][=C][C][C][=C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][O][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16cccc2cc9oc12.C18CCCO1.C79C.C48=O.CC5.O56.N47 |
Cc1cc(C(=O)N2CC3CCN(Cc4ccncc4)C(=O)C3C2)[nH]n1 | 1497713 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Ring1][P][NH1][N][=Ring2][Ring1][Branch2] | N15CC2CCN7C(=O)C2C1.Cc1cc6[nH]n1.c18ccncc1.C56=O.C78 |
O=c1[nH]ncc(NCc2cccc(Cn3cccn3)c2)c1Cl | 750958 | [O][=C][NH1][N][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][=C][Ring2][Ring1][Ring2][Cl] | O=c1[nH]ncc5c1Cl.c17cccc8c1.n16cccn1.N45.C47.C68 |
COCc1cccc(C(=O)NCCOc2ccc(C)cc2)c1 | 1213992 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c19cccc8c1.c16ccc(C)cc1.C38=O.C7C5.CO4.C49.N37.O56 |
CCCCn1ncc(-c2cc(F)ccc2F)c(C#N)c1=O | 1142809 | [C][C][C][C][N][N][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n13ncc4c(C#N)c1=O.c14cc(F)ccc1F.CCCC3 |
COc1ccc2cc(CCNC(=O)c3ccccc3C)c(=O)[nH]c2c1 | 83358 | [C][O][C][=C][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2cc8c(=O)[nH]c2c1.c17ccccc1C.C8C6.C47=O.CO5.N46 |
Cc1cc(C)cc(OCCNC(=O)c2csnn2)c1 | 1833908 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cc5cc(C)c1.c17csnn1.C4C6.C37=O.O45.N36 |
Cc1sc(NC(=O)CSc2ccccc2)c(C(N)=O)c1C | 1595309 | [C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring1][C] | Cc1sc5c6c1C.c17ccccc1.C3(=O)C4.C6(N)=O.N35.S47 |
COc1cccc(C(=O)N2CCC(CN3CCOCC3)CC2)c1O | 1234084 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O] | c15cccc7c1O.N14CCC8CC1.N16CCOCC1.C47=O.CO5.C68 |
CNS(=O)(=O)c1ccc(S(=O)(=O)N(C)CCO)cc1 | 496658 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Ring1][=C] | S3(=O)(=O)c1ccc(S4(=O)=O)cc1.N24C.C2CO.CN3 |
O=C(Nc1cn[nH]c1)Nc1cccc2ccccc12 | 442893 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c15cn[nH]c1.O=C34.N35.N46 |
COC(=O)c1cc2oc(C)cc2n1CC(=O)N(C)C1CCCCC1 | 140417 | [C][O][C][=Branch1][C][=O][C][=C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c16cc2oc(C)cc2n17.C15CCCCC1.C7C4=O.C36=O.N45C.CO3 |
O=C(Cc1ccsc1)Nc1ccc(O)c2ccccc12 | 440270 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c14ccc(O)c2ccccc12.c15ccsc1.O=C3C5.N34 |
O=C(Cc1ccsc1)N1CCOC2CCC1C2OCC1CC1 | 1926489 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C][C][C][C][Ring1][Branch2][C][Ring1][Branch1][O][C][C][C][C][Ring1][Ring1] | N13CCOC2CCC1C25.c17ccsc1.O=C3C7.C16CC1.O45.C46 |
CCOc1ccc(C(=O)N(C)Cc2cc(OC)ccc2OC)cc1 | 1070069 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Branch1] | c1%10cc6ccc17.c15ccc9cc1.C39=O.N38C.CC4.O45.C8%10.O6C.O7C |
CCOC(=O)CCC(=O)c1ccc2[nH]c(=O)oc2c1 | 976726 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(=O)oc2c1.C3(=O)CCC5=O.CC4.O34 |
Cc1ccc(CN(C)C(=O)C2COc3ccccc3O2)o1 | 148124 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][Ring2][Ring1][Ring2] | C16COc2ccccc2O1.Cc1ccc7o1.N45C.C46=O.C57 |
CS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1 | 168950 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | CS(=O)(=O)c1ccc4cc1.N13CCCCC1.C34=O |
Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C | 39512 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=N][C][=Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C] | n15ncc2c(=O)n4cnc21.Cc1ccc5cc1C.C4C(N)=O |
CCc1ccccc1N1CC(C(=O)NCCN2CCOCC2)CC1=O | 330428 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][=O] | c17ccccc18.N18CC6CC1=O.N15CCOCC1.C36=O.C4C5.CC7.N34 |
O=C1CC(c2cccnc2)c2ncn(-c3cccc(Cl)c3)c2N1 | 461897 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][Ring2][Ring1][=Branch1] | O=C1CC(c2cccnc2)c2ncn4c2N1.c14cccc(Cl)c1 |
Cc1ccc(C(=O)NCCCOCC2CCCO2)c(O)c1C | 1230792 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7c(O)c1C.C18CCCO1.C6CC4.C37=O.N36.O45.C58 |
O=C(c1ccc(OC(F)(F)F)cc1)N1CCc2ncncc2C1 | 1502758 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ncncc2C1.c15ccc4cc1.O4C(F)(F)F.O=C35 |
CNC(=O)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 | 217877 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c16n[nH]c(=O)c2ccccc12.C17CCN5CC1.C47=O.C56=O.CN4 |
CSc1ccc(OC(=O)CCC2Cc3ccccc3NC2=O)cc1 | 372553 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | C16Cc2ccccc2NC1=O.c17ccc5cc1.C4(=O)CC6.CS7.O45 |
Cc1ccc(C(C)NC(=O)NCc2cccc(N(C)C)c2)o1 | 1002657 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch1] | c19cccc7c1.Cc1ccc8o1.C58C.C34=O.N7(C)C.N35.N46.C69 |
CNc1cc(C)nc(C2(C)CCCN2C(=O)c2ccc(OC)cc2)n1 | 1030406 | [C][N][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][#Branch1] | c15cc(C)nc7n1.C17(C)CCCN13.c16ccc4cc1.C36=O.CN5.O4C |
O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1ccc[nH]1 | 856970 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][=C][C][=C][NH1][Ring1][Branch1] | c15ccc(Cl)c8c1.c17ccc[nH]1.O=C37.C48=O.C16CC1.N35.N46 |
O=C(C1CC1c1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1 | 1667320 | [O][=C][Branch1][P][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c17ccc(F)cc1.N13CCN4CC1.c16ccncc1.C15CC17.O=C35.C46 |
Cc1ccc2ncc(C(=O)Oc3ccccc3)n2c1 | 1379438 | [C][C][C][=C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccc2ncc6n2c1.c15ccccc1.C46=O.O45 |
Cc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1 | 1769211 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(F)cc2s1.Cc1noc(C)c15.C35=O.N34 |
CC(=O)Nc1cc(NCC(=O)NC(C)C(C)C)ccc1C | 764997 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][C] | c16cc7ccc1C.C5(C)C(C)C.C4C3=O.CC2=O.N26.N47.N35 |
CC(CN1CCOCC1)Nc1ncc(Br)cc1N | 1836877 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] | c14ncc(Br)cc1N.N13CCOCC1.CC2C3.N24 |
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