SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(C(C)=O)ccc1OC(=O)CSc1ccccc1 | 936630 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc6ccc14.c17ccccc1.C2(=O)C5.C6(C)=O.CO3.O24.S57 |
CS(=O)(=O)NCc1ccccc1Cn1cncn1 | 623441 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccccc16.n14cncn1.CS3(=O)=O.N23.C25.C46 |
Cc1nn(C)cc1CN1CCN(c2ccc(C#N)cc2F)CC1 | 1433690 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][Ring1][#C] | c14ccc(C#N)cc1F.Cc1nn(C)cc15.N13CCN4CC1.C35 |
COc1ccc(CNC(=O)N2CCOCC2C)cc1OC(F)F | 615481 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c15ccc8cc16.N14CCOCC1C.O6C(F)F.C34=O.CO5.C78.N37 |
Cc1ccc(C(=O)N(C)Cc2ccsc2)cc1O | 458707 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][O] | Cc1ccc5cc1O.c16ccsc1.C35=O.N34C.C46 |
CCc1cc(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)[nH]n1 | 1882118 | [C][C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][NH1][N][=Ring2][Ring1][#Branch1] | C17(C)CCCN5C1.c19cc6[nH]n1.c18ccccc1.C47=O.C58=O.CC9.N46 |
COCCOC(=O)C(C)n1c(=O)oc2ccc(CO)cc21 | 1705025 | [C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Ring1][N] | n16c(=O)oc2ccc7cc21.C3(=O)C6C.C4C5.CO4.O35.C7O |
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)Cc1ccccc1 | 1675675 | [C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc2c(o1)CC(C)(C)CC2N3.c16ccccc1.C34=O.N45C.C56 |
CN1C(=O)C(C)(C(=O)Nc2ccccc2Cl)Sc2ccccc21 | 545125 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CN1C(=O)C5(C)Sc2ccccc21.c14ccccc1Cl.C35=O.N34 |
Cc1n[nH]c(C2CN(CC(=O)NCCc3ccccc3C)CCO2)n1 | 1105658 | [C][C][=N][NH1][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | C18CN5CCO1.c17ccccc1C.Cc1n[nH]c8n1.C5C4=O.C6C7.N46 |
COc1ccsc1C(=O)N1CC(O)CC1c1cc(F)ccc1F | 1917437 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.N12CC(O)CC15.c13ccsc14.C24=O.CO3 |
O=C(NCC(O)C1CCCC1)c1ccccc1Cn1cncn1 | 1107725 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c14ccccc17.C16CCCC1.n15cncn1.C3C6O.O=C24.N23.C57 |
O=C(NCCO)Nc1ccc(Cl)c(C(F)(F)F)c1 | 578070 | [O][=C][Branch1][Branch1][N][C][C][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c15ccc(Cl)c6c1.C6(F)(F)F.O=C23.C4CO.N24.N35 |
COc1ccsc1C(=O)Nc1nc(-c2cccnc2)cs1 | 560264 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c14ccsc16.c15nc7cs1.c17cccnc1.C36=O.CO4.N35 |
CCCN(C(=O)c1c(C)cc(C)[nH]c1=O)C1Cc2ccccc2C1 | 1566729 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | c16c(C)cc(C)[nH]c1=O.C15Cc2ccccc2C1.CCC4.N345.C36=O |
NC(=O)C1(CNC(=O)c2ccc(C(F)(F)F)nc2)CCOCC1 | 983089 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][Ring2] | C158CCOCC1.c16ccc7nc1.C7(F)(F)F.NC5=O.C36=O.C48.N34 |
CCCCn1ncc2cc(C(=O)NCCOC)c(N)nc21 | 1139990 | [C][C][C][C][N][N][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][N][N][=C][Ring1][=C][Ring1][P] | n17ncc2cc6c(N)nc21.CCCC7.C36=O.C5C4.N35.O4C |
O=C(Nc1cccc(F)c1F)c1ccnc(OC2CCC2)c1 | 1334574 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c16cccc(F)c1F.c17ccnc4c1.C15CCC1.O=C37.N36.O45 |
O=c1n(CCCOc2cccc(Cl)c2)nc2ccccn12 | 906460 | [O][=C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=c1n5nc2ccccn12.c14cccc(Cl)c1.C5CC3.O34 |
OCCn1nc(C(O)c2ccccc2)nc1-c1cscn1 | 1453552 | [O][C][C][N][N][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][S][C][=N][Ring1][Branch1] | n13nc4nc16.c15ccccc1.c16cscn1.OCC3.C45O |
Cc1ccccc1CNC(=O)c1cc2occc2n1C | 107478 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C] | c15cc2occc2n1C.Cc1ccccc16.C35=O.C46.N34 |
Cc1cnc(NC(=O)c2cccnc2Oc2ccccc2)s1 | 382722 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c17cccnc14.Cc1cnc6s1.c15ccccc1.C37=O.N36.O45 |
C#CCn1nc(CO)cc1-c1ccc(CCC)cc1 | 1127983 | [C][#C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring2][C][C][C][C][=C][Ring1][=Branch2] | n12nc3cc15.c15ccc4cc1.C#CC2.C4CC.C3O |
O=C(NCCc1ccccn1)c1ccc2ncsc2c1 | 347910 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2ncsc2c1.c16ccccn1.O=C35.C4C6.N34 |
CCc1nc(CNc2cccc3cnccc23)cs1 | 1584394 | [C][C][C][=N][C][Branch1][P][C][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring1][P] | c15cccc2cnccc12.c16nc7cs1.CC6.C47.N45 |
Cc1ccc2c(Cn3cnc4ccsc4c3=O)cc(=O)oc2c1 | 439814 | [C][C][=C][C][=C][C][Branch1][S][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2c6cc(=O)oc2c1.n15cnc2ccsc2c1=O.C56 |
COc1ccc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1F | 428032 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][F] | c15ccc8cc1F.N16CCN4CC1.C17(C#N)CCCC1.C47=O.CO5.C68 |
N#CCc1ccc(NC(=O)Cc2csc(-c3nc[nH]n3)n2)cc1 | 1123489 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.c16csc8n1.c18nc[nH]n1.C4(=O)C6.N#CC7.N45 |
CCNc1ncc(C(=O)N2CCCCC2c2ccc(F)cc2)cn1 | 1152138 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | c15ncc6cn1.N13CCCCC17.c17ccc(F)cc1.C36=O.CC4.N45 |
Cc1ccc(C(=O)N2CCC3(CC2)CC(N2CCOCC2)C3)cc1 | 1507449 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | N14CCC2(CC1)CC5C2.Cc1ccc6cc1.N15CCOCC1.C46=O |
CCCCNC(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1 | 1218308 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC7CC1.N15CCCC(C)C1.CCCC6.C34=O.C57=O.N36 |
CC(=O)NCC(=O)Nc1cccc(Br)c1 | 1637969 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.C4C3=O.CC2=O.N24.N35 |
COc1ncccc1CN1CCN(c2ccnc(SC)n2)CC1 | 879124 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c13ncccc16.N14CCN5CC1.c15ccnc7n1.CO3.C46.S7C |
CC(C)c1noc(CCC(=O)NC2CCOc3ccccc32)n1 | 418042 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | N4C1CCOc2ccccc21.c15noc6n1.C6CC4=O.CC5C |
O=C1NCc2cccc(NS(=O)(=O)c3ccccc3)c21 | 1803303 | [O][=C][N][C][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][Ring2][Ring1][Ring1] | O=C1NCc2cccc5c21.S4(=O)(=O)c1ccccc1.N45 |
CCCCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 | 124277 | [C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O] | c14nc(C)c5s1.CCCCC2=O.C35=O.N3(C)C.N24 |
COC(=O)Nc1cccc(NCC(=O)Nc2cccc(C#N)c2)c1 | 765326 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c19cccc(C#N)c1.c17cccc8c1.C6C5=O.C34=O.CO3.N47.N68.N59 |
Cc1cnn(Cc2ccc(NCc3ccc(CO)o3)cc2)c1 | 1462377 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][Branch1] | c19ccc5cc1.Cc1cnn6c1.c17ccc8o1.C69.N45.C47.C8O |
CCOC(=O)c1ccc(NC(=O)c2c(CC)noc2C)cc1 | 1788907 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C][=C][Ring1][P] | c17ccc6cc1.c18c9noc1C.C37=O.C48=O.CC5.O35.N46.C9C |
CNC(=O)CSc1nccn1Cc1ccc2c(c1)OCO2 | 86940 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17nccn15.C3(=O)C4.CN3.S47.C56 |
COC(=O)c1cccn2cc(COC(=O)C(C)C)nc12 | 981514 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][C][=C][Branch1][N][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][=C][Ring1][S][Ring1][N] | c16cccn2cc7nc12.C4(=O)C(C)C.C36=O.CO3.C57.O45 |
CCC(C)Oc1cccc(C(=O)Nc2nccs2)c1 | 206986 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c15cccc7c1.c16nccs1.CCC4C.C37=O.O45.N36 |
CC1CN(S(=O)(=O)N(C)CCc2ccc(F)cc2)CC(C)O1 | 778258 | [C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN(S(=O)(=O)N3C)CC(C)O1.c14ccc(F)cc1.C3C4 |
COc1ccc(CN(C)C(=O)C2CCCO2)c(OC)c1 | 715632 | [C][O][C][=C][C][=C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14ccc8c5c1.C17CCCO1.N36C.C37=O.CO4.C68.O5C |
CCCN(CCC)C(=O)c1cc2cnn(CCC)c2nc1N | 1141416 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Ring2][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][N] | c16cc2cnn7c2nc1N.CCC4.N345.C5CC.C36=O.C7CC |
CCCS(=O)(=O)N(C)Cc1c(C)nc2sc(C)cn12 | 666692 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] | c15c(C)nc2sc(C)cn12.CCCS4(=O)=O.N34C.C35 |
CCN1CCN(C(=O)Cc2ccccc2F)CC1 | 288535 | [C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N14CCN3CC1.c15ccccc1F.C3(=O)C5.CC4 |
Cn1cc2c3c(cccc31)CN(C(=O)c1cccc(F)c1)CC2 | 867429 | [C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | Cn1cc2c3c(cccc31)CN4CC2.c15cccc(F)c1.C45=O |
N#Cc1cccc(NC(=O)CCC(C#N)c2cccs2)c1 | 1710028 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc4c1.C3(=O)CCC5C#N.c15cccs1.N34 |
CCn1c(SCC(=O)NC(C)C(C)C)nnc1-c1cccs1 | 93077 | [C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=N][N][=C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | n15c6nnc17.C3(C)C(C)C.c17cccs1.C4C2=O.CC5.S46.N23 |
CC(C#N)CNC(=O)CCNC(=O)OC(C)(C)C | 1199322 | [C][C][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC(C#N)C5.C2(=O)CC6.C4(C)(C)C.C13=O.N25.N36.O14 |
CC(NC(=O)c1cccc2ccnn12)c1cn2ccsc2n1 | 1870982 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c15cccc2ccnn12.c16cn2ccsc2n1.CC46.C35=O.N34 |
CCOc1ccccc1NC(=O)COc1ccc(NC(C)=O)cc1 | 89743 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c16ccccc18.c17ccc9cc1.C2(=O)C5.C3(C)=O.CC4.O46.N28.O57.N39 |
Cc1ccc(C(=O)Cn2cnc3c(C)cccc3c2=O)s1 | 1875063 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][S][Ring2][Ring1][Ring2] | n15cnc2c(C)cccc2c1=O.Cc1ccc4s1.C4(=O)C5 |
CNC(=O)NCC(=O)NCCc1ccc(-c2csc(C)n2)s1 | 1375088 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][S][Ring1][O] | c18ccc9s1.c19csc(C)n1.C6C5=O.C34=O.C7C8.CN3.N46.N57 |
CCn1cc(C(=O)Nc2cnn(CC(F)(F)F)c2)c(C)n1 | 1012857 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | n16cc5c(C)n1.c14cnn7c1.C7C(F)(F)F.C35=O.CC6.N34 |
O=C(NCCC(=O)N1CCCCC1)c1ccccc1 | 206895 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCCCC1.c15ccccc1.C4CC3=O.O=C25.N24 |
CCNC(=O)Cc1csc(NC(=O)OCC(C)C)n1 | 230639 | [C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=N][Ring1][=N] | c18csc7n1.C3(=O)C8.C5C(C)C.C24=O.CC6.N36.N47.O25 |
COc1ccc(C(=O)N2CCN(c3ccccc3C#N)CC2)nn1 | 1181521 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][N][=N][Ring2][Ring1][=Branch1] | c16ccccc1C#N.c15ccc7nn1.N14CCN6CC1.C47=O.CO5 |
CC1CCN(C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)CC1 | 65980 | [C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] | CC1CCN4CC1.c17ccc6cc1.c18ccc(=O)[nH]c1.C47=O.C58=O.N56 |
Cc1ccn2c(=NC(=O)C(C)Oc3ccccc3C#N)[nH]nc2c1 | 1307668 | [C][C][C][=C][N][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][NH1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2c(=NC(=O)C4C)[nH]nc2c1.c15ccccc1C#N.O45 |
Cc1cccc(C)c1NC(=O)CNc1cccc(F)c1F | 870279 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | Cc1cccc(C)c14.c15cccc(F)c1F.C2(=O)C3.N24.N35 |
CC1CCc2c(C(=O)N=c3[nH]nc4ccccn34)csc2C1 | 412233 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] | C5(=O)N=c1[nH]nc2ccccn12.CC1CCc2c5csc2C1 |
CCc1nnc(CN2CCN(C(=O)c3ccc(C)cc3)CC2)o1 | 732937 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][O][Ring2][Ring1][Branch1] | N15CCN4CC1.c16ccc(C)cc1.c17nnc8o1.C46=O.CC7.C58 |
CCC1COCCN1Cc1cc(OC)c2c(c1)OCCO2 | 1418446 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1] | c16cc3c2c(c1)OCCO2.C15COCCN14.CC5.C46.O3C |
Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(O)c1 | 1629618 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc6c(O)c1.c15ccc7cc1.N17CCCC1=O.C46=O.N45 |
NC(=O)c1ccccc1Oc1c(N)cccc1Cl | 316345 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Cl] | c13c(N)cccc1Cl.c14ccccc12.NC4=O.O23 |
COc1cc(NCc2c(C)n[nH]c2C)cc(OC)c1 | 484114 | [C][O][C][=C][C][Branch1][=C][N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13cc4cc6c1.c17c(C)n[nH]c1C.CO3.N56.C57.O4C |
Cc1cc(C)c(NC(=O)Cn2nnn(-c3cccs3)c2=O)c(C)c1 | 207188 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(C)c1.n16nnn7c1=O.c17cccs1.C4(=O)C6.N45 |
COC(=O)C1CCCCN1S(=O)(=O)c1cc(C)ccc1F | 724652 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cc(C)ccc1F.C14CCCCN13.C24=O.CO2 |
COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1 | 591145 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][Ring1][P] | N14CCN6CC1.c18snnc1C.C34=O.C6C7.C58=O.CO3.N57 |
O=C(NCC1CN2CCCCC2CO1)Nc1c(F)cccc1F | 1739912 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C17CN2CCCCC2CO1.c16c(F)cccc1F.O=C34.N35.C57.N46 |
Cc1ccc(OCC(=O)N2CCc3cc(F)ccc3C2)cc1 | 1419504 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CCc2cc(F)ccc2C1.Cc1ccc6cc1.C5C4=O.O56 |
CCCn1nc(C)c(CN2CCOCC2c2ccc(C)o2)c1C | 1444068 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | n14nc(C)c5c1C.N13CCOCC16.c16ccc(C)o1.CCC4.C35 |
CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2C)cc1 | 761117 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(Cl)cc1C.c16ccc5cc1.C36=O.CN3.N45 |
O=C(NCCc1ccco1)c1ccc(N2CCCC2=O)cc1 | 170769 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc7cc1.N17CCCC1=O.c16ccco1.O=C35.C4C6.N34 |
CC(C)c1ocnc1C(=O)N1CCOC(c2ccc(Cl)cc2)C1 | 914995 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | N13CCOC6C1.c16ccc(Cl)cc1.c15ocnc14.CC5C.C34=O |
Cc1ccc(S(=O)(=O)N2CCCc3cc(O)ccc32)cc1 | 713223 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N14CCCc2cc(O)ccc21.Cc1ccc(S4(=O)=O)cc1 |
C=CCNC(=O)c1nn(-c2ccc(F)cc2)cc1OCC | 505662 | [C][=C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][O][C][C] | c17nn8cc15.c18ccc(F)cc1.C=CC6.C37=O.N36.O45.C4C |
CCOc1ccc(CNC(=O)Nc2c(C)cc(C)cc2C)cc1OC | 581134 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2][O][C] | c19c(C)cc(C)cc1C.c16ccc%10cc17.C34=O.CC5.O56.C8%10.N38.N49.O7C |
CC(C)NC(=O)CN1CCN(CC(=O)NC2CCCCC2)CC1 | 826292 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S] | N16CCN7CC1.C18CCCCC1.C3(=O)C6.C7C4=O.CC5C.N35.N48 |
O=C(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | 188954 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.c14ccccn1.n16cccn1.O=C35.N34 |
Cc1ccc(F)cc1NC(=O)C(C)NC(=O)Nc1ccccc1 | 918203 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc(F)cc16.c17ccccc1.C2(=O)C5C.C34=O.N26.N35.N47 |
COc1ccc(C(=O)CSc2nnc(-c3cc(C)on3)o2)cc1 | 54675 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.c17nnc8o1.c18cc(C)on1.C6(=O)C5.CO4.S57 |
Cc1noc(C2(C)CCN(C(=O)OC(C)(C)C)CC2)n1 | 1745907 | [C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16(C)CCN4CC1.Cc1noc6n1.C5(C)(C)C.C34=O.O35 |
Cn1ccsc1=NC(=O)c1cn(C)c2ccccc12 | 791495 | [C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c13cn(C)c2ccccc12.Cn1ccsc1=NC3=O |
COCCN1CCCC2(CCN(c3nccnc3N(C)C)C2)C1=O | 1453808 | [C][O][C][C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] | N17CCCC2(CCN5C2)C1=O.c15nccnc16.C4C7.N6(C)C.CO4 |
Cc1nn(-c2ccccc2)nc1C(=O)NC1CCCCNC1=O | 532563 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C14CCCCNC1=O.Cc1nn6nc15.c16ccccc1.C35=O.N34 |
C=CCNC(=O)Cc1csc(COc2ccc(C)c(C)c2)n1 | 446370 | [C][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][#C] | c15ccc(C)c(C)c1.c17csc8n1.C3(=O)C7.C=CC6.N36.C48.O45 |
Cc1nn(-c2ncccn2)c2c1C(c1cccs1)CC(O)=N2 | 336724 | [C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][O][=N][Ring1][N] | Cc1nn3c2c1C(c1cccs1)CC(O)=N2.c13ncccn1 |
CC(Sc1nc2ccccc2n1C)C(=O)N1CCCCC1 | 548641 | [C][C][Branch1][S][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15nc2ccccc2n1C.N13CCCCC1.CC4C3=O.S45 |
CCn1nccc1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 | 257118 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][#C] | c18nc2ccccc2[nH]1.c15cccc8c1.n17nccc16.C46=O.CC7.N45 |
CCOc1ccc(CC(C)C(C)=O)cc1NC(C)=O | 1581680 | [C][C][O][C][=C][C][=C][Branch1][O][C][C][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][N][N][C][Branch1][C][C][=O] | c14ccc6cc15.C6C(C)C(C)=O.C2(C)=O.CC3.O34.N25 |
CCCc1cc(C(=O)N2CC3CCC2CN(c2ncccn2)C3)no1 | 1415991 | [C][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=N][O][Ring2][Ring1][=Branch1] | N14CC2CCC1CN5C2.c17cc6no1.c15ncccn1.CCC7.C46=O |
CC(C)(CNS(=O)(=O)c1c[nH]cn1)c1ccncc1 | 1428452 | [C][C][Branch1][C][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1c[nH]cn1.c14ccncc1.CC4(C)C2.N23 |
CC(O)CNS(=O)(=O)Cc1cccc(C#N)c1 | 466045 | [C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.S3(=O)(=O)C4.CC(O)C2.N23 |
Cc1ccc(C(=O)N2CCCC3(CCN(c4ccsc4)C3=O)C2)o1 | 1491295 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][C][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][Ring1][S][O][Ring2][Ring1][#Branch1] | N15CCCC2(CCN7C2=O)C1.Cc1ccc6o1.c17ccsc1.C56=O |
COc1ccc(F)cc1-c1cc(CO)c(=O)[nH]n1 | 1142593 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][NH1][N][=Ring1][=Branch2] | c12ccc(F)cc14.c14cc3c(=O)[nH]n1.CO2.C3O |
Nc1cc(F)ccc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1 | 154761 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | Nc1cc(F)ccc16.c15ccc(F)c(F)c1.C4C3=O.C26=O.O24.N35 |
CCc1noc(CC)c1CC(=O)Nc1ncc(C)s1 | 1294247 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c14noc5c16.c13ncc(C)s1.C6C2=O.CC4.C5C.N23 |
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