SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(C)c1OCCNC(=O)c1c(C)nn(C)c1C | 625797 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | Cc1cccc(C)c14.c16c(C)nn(C)c1C.C3C5.C26=O.O34.N25 |
COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC | 446745 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring1][P][O][C] | c15cccc7c16.N13CCN4CC1.C37=O.C4(C)=O.CO5.O6C |
COc1ccc(S(=O)(=O)NC(C#N)CC(C)C)cc1OC | 790374 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][C][C][=C][Ring1][P][O][C] | c12ccc(S5(=O)=O)cc13.C4(C#N)CC(C)C.CO2.N45.O3C |
CCCN(CC(=O)N(C)C)c1ccc(C#N)cc1N | 569700 | [C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N] | c15ccc(C#N)cc1N.C4C2=O.CCC3.N345.N2(C)C |
O=C(Nc1ccccc1)c1nc2ccc(F)cc2s1 | 1099459 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2ccc(F)cc2s1.c14ccccc1.O=C35.N34 |
O=C(OCC(=O)N1CCOCC1)c1ccc2ccccc2c1 | 72716 | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccccc2c1.N14CCOCC1.C5C4=O.O=C36.O35 |
O=C(NCc1ccccc1)NC(C(F)(F)F)C(F)(F)F | 21386 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C5(C(F)(F)F)C(F)(F)F.c16ccccc1.O=C23.N24.C46.N35 |
CC(NC(=O)c1cnccn1)C(=O)N1CCCCC1 | 780604 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15cnccn1.N13CCCCC1.CC4C3=O.C25=O.N24 |
COc1ccc(C(=O)NC2CCCN(Cc3ccccc3)C2=O)nn1 | 1389677 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][=N][Ring2][Ring1][#Branch1] | C16CCCN8C1=O.c15ccc7nn1.c19ccccc1.C47=O.CO5.N46.C89 |
Cn1nc(C(=O)NCCCN2CCCC2=O)cc1C(F)(F)F | 1767390 | [C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | Cn1nc5cc17.N16CCCC1=O.C4CC6.C7(F)(F)F.C35=O.N34 |
Cc1ccc(OCC(=O)N(C)Cc2ccsc2)c2c1C(C)CC2=O | 1810715 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C][C][Branch1][C][C][C][C][Ring1][=Branch1][=O] | Cc1ccc5c2c1C(C)CC2=O.c17ccsc1.C4C3=O.N36C.O45.C67 |
COc1ccccc1N1CC(C(=O)Nc2ccn(C)n2)CC1=O | 372184 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=C][=O] | c14ccccc17.N17CC6CC1=O.c15ccn(C)n1.C36=O.CO4.N35 |
CC(C)n1nnnc1-c1cccc(C(=O)NCc2ccncc2)c1 | 543031 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][S] | c18cccc5c1.n16nnnc18.c17ccncc1.CC6C.C35=O.N34.C47 |
N#Cc1cc(F)ccc1NC(=O)NCc1cc2ccccc2o1 | 1565754 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | N#Cc1cc(F)ccc16.c17cc2ccccc2o1.C34=O.N36.N45.C57 |
CC(Nc1ncnc2c1cnn2CCC#N)c1ccco1 | 1554265 | [C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][#N][C][=C][C][=C][O][Ring1][Branch1] | c14ncnc2c1cnn25.c16ccco1.C5CC#N.CC36.N34 |
COc1ccc(CN(C)C(=O)Cc2n[nH]c(N)n2)c2ccccc12 | 1618009 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c14ccc7c2ccccc12.c16n[nH]c(N)n1.C3(=O)C6.N35C.CO4.C57 |
CC(C)(C)OC(=O)N1CCCC1COCC(=O)c1ccc[nH]1 | 1449745 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | N13CCCC18.c17ccc[nH]1.CC4(C)C.C6C7=O.C23=O.O24.C58.O56 |
Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(SCC#N)nn12 | 140841 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][Branch1][S][C][C][#N][=N][N][Ring2][Ring1][#Branch1][Ring1][=Branch2] | Cc1c6cnc2nc7nn12.c15ccc(F)cc1.C36=O.C4C#N.N35.S47 |
CCNC(=O)c1cccc(CNC(=O)NC(CC)c2cccs2)c1 | 780947 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c19cccc%11c1.c1%10cccs1.C8%10CC.C39=O.C45=O.CC6.N36.C7%11.N47.N58 |
O=C(Nc1ccc(N2CCCC2)cn1)c1cc(-c2ccccc2)on1 | 983725 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c14ccc5cn1.c16cc7on1.c17ccccc1.N15CCCC1.O=C36.N34 |
COc1ccc(C(=O)N(C)C)cc1NC(=O)c1cc(Cl)c[nH]1 | 894448 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c14ccc7cc15.c16cc(Cl)c[nH]1.C27=O.N2(C)C.C36=O.CO4.N35 |
COc1ccc(C(C#N)N(C)C(=O)c2ccccc2)cc1 | 708473 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c16ccccc1.C57C#N.N35C.C36=O.CO4 |
CCOC(=O)CCCNC(=O)c1ccc[nH]c1=O | 412173 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ccc[nH]c1=O.C2(=O)CCC5.C36=O.CC4.O24.N35 |
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(N)=O)CCCC2)c1 | 207747 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][C][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c(S(=O)(=O)C25CCCC2)c1.C4C(N)=O.C35=O.O34 |
Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(=O)n(C)c2)c1 | 1190894 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cc5cc(C)c1.c17ccc(=O)n(C)c1.C4C6.N36C.C37=O.O45 |
CCOCCNC(=O)NCC(O)c1ccc(F)cc1 | 1221787 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C7C8O.C5C6.C23=O.CC4.O45.N26.N37 |
CSc1nccc(NCCN2CCCC2=O)n1 | 1809768 | [C][S][C][=N][C][=C][C][Branch1][N][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][#C] | c16nccc4n1.N15CCCC1=O.C3C5.CS6.N34 |
COc1ccc(F)cc1NC(=O)C1(NC(=O)OC(C)(C)C)CC1 | 1744569 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O] | c16ccc(F)cc18.C179CC1.C5(C)(C)C.C39=O.C24=O.CO6.N38.N47.O25 |
CC(=O)NC1CCCN(C(=O)NCc2cccnc2)C1 | 884541 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S] | C17CCCN4C1.c18cccnc1.CC3=O.C45=O.N37.N56.C68 |
COC(=O)CC1CN(Cc2ccc(F)cc2F)CCO1 | 1277052 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][Ring1][#C] | c16ccc(F)cc1F.C15CN4CCO1.C3(=O)C5.CO3.C46 |
COC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1 | 154222 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc(S5(=O)=O)cc1.c16ccc2c(c1)CCC2.C47=O.CO4.N56 |
CC1COC(CO)CN1C(=O)C1c2ccccc2Oc2ccccc21 | 1430673 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C3(=O)C1c2ccccc2Oc2ccccc21.CC1COC4CN13.C4O |
COCCCNC(=O)C(C)Sc1nc2ccsc2c(=O)n1C | 400861 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c17nc2ccsc2c(=O)n1C.C3(=O)C6C.C4CC5.CO4.N35.S67 |
CC(NC(=O)c1nc(-c2ccc3[nH]ccc3c2)no1)c1ccccc1 | 229481 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc2[nH]ccc2c1.c16nc8no1.c17ccccc1.CC57.C46=O.N45 |
CCc1ccc(OCC(=O)N(C)C(C)c2ccco2)cc1 | 990351 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc5cc1.c17ccco1.C4C3=O.N36C.C67C.CC8.O45 |
Cc1n[nH]c(C2CN(CCc3nc4ccccc4c(=O)[nH]3)CCO2)n1 | 1345151 | [C][C][=N][NH1][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][O][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c16nc2ccccc2c(=O)[nH]1.C17CN5CCO1.Cc1n[nH]c7n1.C5C6 |
COCCCn1c(C(C)C)ccc(C(C)=O)c1=O | 1249644 | [C][O][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][N][=O] | n14c5ccc3c1=O.C2CC4.C5(C)C.C3(C)=O.CO2 |
Cc1c(-c2cccc3ccnn23)c(=O)n(C)c(=O)n1C | 1006759 | [C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C] | Cc1c4c(=O)n(C)c(=O)n1C.c14cccc2ccnn12 |
Cc1cc(C(=O)N2CCC3(CC2)OCC(C)O3)c(C)o1 | 1894251 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][Branch1][C][C][O][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | N14CCC2(CC1)OCC(C)O2.Cc1cc5c(C)o1.C45=O |
Cc1cccc(OC2CCN(c3cnn(C)c3)C2=O)c1F | 1755874 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1][F] | Cc1cccc5c1F.C14CCN6C1=O.c16cnn(C)c1.O45 |
CC(=O)N1CCc2cc(NC(=O)C(C)c3c(C)noc3C)ccc21 | 816237 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc6ccc21.c17c(C)noc1C.C5(=O)C7C.CC4=O.N56 |
CCOC1CCCN(c2cc(C)nc3nc(C(F)(F)F)nn23)C1 | 885358 | [C][C][O][C][C][C][C][N][Branch2][Ring1][O][C][=C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | c16cc(C)nc2nc7nn12.C15CCCN6C1.C7(F)(F)F.CC4.O45 |
CCc1nnc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)s1 | 156529 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][S][Ring2][Ring1][=Branch1] | c18ccc(C)cc1.c16nnc5s1.c17nc8no1.C4(=O)CC7.CC6.N45 |
O=C(c1cccnc1-n1cccn1)N1CCc2cc(F)ccc2C1 | 1434332 | [O][=C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c14cccnc15.n15cccn1.O=C34 |
CN(CCOc1ccccc1F)C(=O)Cn1cc(Cl)cn1 | 1174247 | [C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | c14ccccc1F.n16cc(Cl)cn1.C2(=O)C6.CN25.C5C3.O34 |
O=C(OCc1nncn1C1CC1)c1csc(-c2ccoc2)n1 | 1332474 | [O][=C][Branch1][#C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c16nncn17.c15csc8n1.c18ccoc1.O=C35.C17CC1.O34.C46 |
COC(=O)c1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1 | 1808047 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][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] | c18ccc6cc1.N14CCCC7C1.C5C4=O.C38=O.C7(N)=O.CO3.O56 |
COc1ccc(CNC(C)C(N)=O)cc1OC(F)F | 459021 | [C][O][C][=C][C][=C][Branch1][N][C][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=N][O][C][Branch1][C][F][F] | c12ccc6cc13.C5(C)C(N)=O.O3C(F)F.CO2.C46.N45 |
Cc1n[nH]cc1NC(=O)c1ccc(-n2cccn2)cc1 | 695376 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.Cc1n[nH]cc14.n16cccn1.C35=O.N34 |
CC(=O)c1cccc(NC(=O)CNc2cccc(Cl)c2)c1 | 275588 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc5c1.c16cccc(Cl)c1.C3(=O)C4.CC7=O.N35.N46 |
Cc1ccc(-n2c(=O)c3ccccc3n3cnnc23)cc1C | 1614056 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C] | n14c(=O)c2ccccc2n2cnnc12.Cc1ccc4cc1C |
Cc1cc(CN(C)C(=O)Nc2cnc3ccccc3c2)no1 | 1869022 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][Branch1] | c17cnc2ccccc2c1.Cc1cc8no1.N46C.C45=O.C68.N57 |
O=C(c1ccc(Cl)cc1F)N1CCCCC1C1OCCO1 | 1720677 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1] | N12CCCCC1C1OCCO1.c13ccc(Cl)cc1F.O=C23 |
COC1CCN(C(=O)COc2ccc(F)cc2)C2CCOC12 | 1752933 | [C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][O][C][Ring2][Ring1][Ring2][Ring1][Branch1] | C15CCN3C2CCOC12.c16ccc(F)cc1.C3(=O)C4.CO5.O46 |
CCc1cnc(CN(C)C2CCN(c3sccc3C#N)C2=O)s1 | 1260254 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Ring1][N][=O][S][Ring2][Ring1][Branch1] | C15CCN8C1=O.c18sccc1C#N.c16cnc7s1.N45C.CC6.C47 |
CC=Cc1cc(C(=O)OCc2cc(C)no2)cc(OC)c1OC | 439594 | [C][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | C=8c1cc7cc5c16.c19cc(C)no1.C37=O.CC=8.O34.C49.O5C.O6C |
Cc1cccc(C(=O)NC(C(=O)OC(C)c2cccnc2)C(C)C)c1 | 1059034 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.C6(C3=O)C(C)C.c18cccnc1.C47=O.C58C.N46.O35 |
CC(NC(=O)N1CCNC(=O)C1)c1ccc(C(F)(F)F)cc1 | 1896627 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N13CCNC(=O)C1.c15ccc6cc1.C6(F)(F)F.CC45.C23=O.N24 |
Cc1ccc(C(=O)NC(C)Cc2ccccc2C)o1 | 683125 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][C] | c16ccccc1C.Cc1ccc5o1.C4(C)C6.C35=O.N34 |
O=C(CNC(=O)C1CCCCC1)Nc1cccnc1 | 276968 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C16CCCCC1.c15cccnc1.O=C2C4.C36=O.N34.N25 |
CN(C(=O)Cc1ccc[nH]1)c1ccc2c(c1)CCO2 | 1913661 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c14ccc2c(c1)CCO2.c15ccc[nH]1.C3(=O)C5.CN34 |
Cc1cccc(C)c1OC1CCN(C(=O)Nc2ccncc2)CC1 | 771683 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | Cc1cccc(C)c16.C15CCN3CC1.c17ccncc1.C34=O.O56.N47 |
CN(Cc1ccco1)C(=O)CSc1nc(-c2ccccc2F)n[nH]1 | 1846366 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][Ring1][N] | c18ccccc1F.c17nc8n[nH]1.c16ccco1.C3(=O)C5.CN34.C46.S57 |
CCn1cc(NC(=O)CCn2ccccc2=O)cn1 | 1096766 | [C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=N][Ring1][P] | n16ccccc1=O.n15cc4cn1.C3(=O)CC6.CC5.N34 |
COC(C)(C)c1noc(CCS(=O)(=O)c2ccc(C)cc2)n1 | 1901463 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][P] | C5CS(=O)(=O)c1ccc(C)cc1.c14noc5n1.C34(C)C.CO3 |
Cc1ccc(C2COCCN2Cc2cnc3ncccn23)o1 | 1444080 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c15cnc2ncccn12.C16COCCN14.Cc1ccc6o1.C45 |
CC(C(N)=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 | 1798368 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P] | N14CCN5CC1.c16ccccc1Cl.CC4C(N)=O.C5C3=O.N36 |
Cc1cccc(C(C)C)c1NC(=O)COc1ccccc1C(N)=O | 484228 | [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][C][Branch1][C][N][=O] | Cc1cccc7c15.c14ccccc16.C2(=O)C3.C7(C)C.C6(N)=O.N25.O34 |
CCc1nnc(CN(C(=O)c2ccccc2-c2nc[nH]n2)C(C)C)o1 | 1564203 | [C][C][C][=N][N][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | c16ccccc19.c17nnc8o1.c19nc[nH]n1.N345.C36=O.C5(C)C.CC7.C48 |
O=C1CCc2cc(OCCn3ccnc3-c3cnccn3)ccc2N1 | 1160981 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc5ccc2N1.n16ccnc17.c17cnccn1.C4C6.O45 |
Cc1nn(C(=O)CC(C)C)c(C)c1S(=O)(=O)N1CCOCC1 | 195984 | [C][C][=N][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nn(C(=O)CC(C)C)c(C)c1S2(=O)=O.N12CCOCC1 |
C=CCn1c(-c2ccccc2)nnc1S(=O)(=O)Cc1cc(C)no1 | 997743 | [C][=C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | n13c5nnc1S(=O)(=O)C4.c15ccccc1.c14cc(C)no1.C=CC3 |
CC(C)Oc1ccc(C#N)cc1NC(=O)c1n[nH]c2ccccc12 | 923126 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15ccc(C#N)cc16.c17n[nH]c2ccccc12.CC4C.C37=O.O45.N36 |
CCN(Cc1ccccn1)C(=O)c1cc(CC(C)C)nn1C | 1238959 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c15cc7nn1C.c16ccccn1.C7C(C)C.N234.C25=O.CC3.C46 |
COc1cc2c(Cc3ccc(OC)c(OC)c3)nccc2cc1O | 124144 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O] | c14cc2c7nccc2cc1O.c18ccc5c6c1.CO4.C78.O5C.O6C |
CCc1cc2n[nH]c(=O)n2c(N2CCC(C)CC2)n1 | 782406 | [C][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][P] | c14cc2n[nH]c(=O)n2c3n1.N13CCC(C)CC1.CC4 |
Cc1ccc(F)c(C(=O)Nc2ccc(S(C)(=O)=O)nc2)c1 | 735397 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c14ccc(S(C)(=O)=O)nc1.Cc1ccc(F)c5c1.C35=O.N34 |
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 | 1764908 | [O][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15ccc(S6(=O)=O)cc1.N16CCCC1.N13CCCC1.O=C3C4.O45 |
COc1cccc(NC(=O)Nc2ccc3c(c2)CC(=O)N3C)c1 | 357270 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)CC(=O)N2C.c16cccc7c1.C45=O.CO6.N47.N58 |
CNC(=O)C1(C)CCCN1C(=O)CCc1ccc(F)cc1 | 1025571 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14(C)CCCN13.c15ccc(F)cc1.C3(=O)CC5.C24=O.CN2 |
COC(=O)Cn1cc(NC(=O)c2c(C)noc2C)cn1 | 500991 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=N][Ring1][#C] | c16c(C)noc1C.n17cc5cn1.C3(=O)C7.C46=O.CO3.N45 |
Cc1nc(C)c(C(=O)NCC(C)(O)c2ccc(F)cc2)s1 | 1320248 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | Cc1nc(C)c5s1.c16ccc(F)cc1.C4C6(C)O.C35=O.N34 |
O=C(Cn1nnn(-c2ccccc2)c1=O)N(C1=CCCCC1)C1CC1 | 235571 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N34C1=CCCCC1.n15nnn6c1=O.c16ccccc1.O=C3C5.C14CC1 |
CC1CC(C)CN(C(=O)CSc2nncn2-c2ccccc2)C1 | 76814 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CC1CC(C)CN3C1.c16nncn15.c15ccccc1.C3(=O)C4.S46 |
CCC(=O)N(CC)Cc1nccn1Cc1cccc(OC)c1 | 135520 | [C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18cccc3c1.c17nccn16.CCC2=O.N245.C4C.C57.C68.O3C |
CCOc1ccc(Br)cc1NCc1noc(CC)n1 | 1727632 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=N][O][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1] | c13ccc(Br)cc15.c16noc7n1.CC2.O23.N45.C46.C7C |
COC(=O)C1CCN(C(=O)CCC(=O)c2cc(C)sc2C)CC1 | 802993 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | C15CCN4CC1.C4(=O)CCC6=O.c16cc(C)sc1C.C35=O.CO3 |
CC(=O)NC(CC(=O)Nc1c[nH]ccc1=O)c1ccc(Cl)cc1 | 1832295 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15c[nH]ccc1=O.c16ccc(Cl)cc1.C46CC3=O.CC2=O.N24.N35 |
Cc1c(C(=O)NC2(c3cc(F)ccc3F)CC2)cnc2ccnn12 | 1564819 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=N][C][=C][C][=N][N][Ring2][Ring1][#Branch1][Ring1][Branch1] | Cc1c6cnc2ccnn12.c17cc(F)ccc1F.C157CC1.C46=O.N45 |
CCc1nnc(NC(=O)c2n[nH]c3ccc(C)cc23)s1 | 1558495 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][C] | c16n[nH]c2ccc(C)cc12.c17nnc5s1.C46=O.CC7.N45 |
O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccncc1 | 121432 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc(F)cc1.c14ncc6s1.c15ccncc1.O=C35.N34.C67 |
Cc1ccc(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1 | 86403 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][O][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] | c17ccc2c(c1)OCCO2.Cc1ccc(Cl)c6c1.C5C4=O.O56.N47 |
CC(OCC1CCCCO1)C(=O)N=c1[nH]ccn1Cc1ccccc1 | 813370 | [C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC2C(=O)N=c1[nH]ccn14.C15CCCCO1.c16ccccc1.O23.C35.C46 |
N#Cc1cccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)c1 | 58415 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.c17ccc(Cl)cc1.C3(=O)CC5.C47=O.N36.N45 |
COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)nn1 | 835732 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | c18cc5c6c7c1.c14ccc9nn1.C39=O.CO4.N38.O5C.O6C.O7C |
Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NC(C)C | 1573892 | [C][C][O][C][Branch1][P][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1oc7cc1S5(=O)=O.c17[nH]ncc16.C36=O.N3(C)C.C4(C)C.N45 |
CN(Cc1ccc(Br)cc1)C(=O)CC1C=CCC1 | 566217 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1] | c15ccc(Br)cc1.C14C=CCC1.C2(=O)C4.CN23.C35 |
Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccccc3C#N)c2)n1 | 947817 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][P][N][=Ring2][Ring1][Branch2] | c15ccccc1C#N.Cc1cc(C)n7n1.c18cccc6c1.C46=O.C78.N45 |
Cc1nc(C(=O)N2CCOCC2)cc(N2CCC(C)CC2)n1 | 1509383 | [C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc4cc5n1.N14CCC(C)CC1.N13CCOCC1.C35=O |
CN(C)C(=O)c1ccccc1NCCOc1ccc(F)cc1 | 1054026 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccccc16.c14ccc(F)cc1.CN2C.C27=O.C5C3.N56.O34 |
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