SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc2oc(=O)c3cnn(CC(=O)N(C)CCC#N)c3c2c1 | 102847 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2oc(=O)c3cnn6c3c2c1.C6C4=O.C5CC#N.N45C |
O=C(COC(=O)C1CCCCC1)Nc1cccc(F)c1 | 69876 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.C16CCCCC1.O=C3C4.C26=O.O24.N35 |
CC(C)C(=O)NC1CCN(C(=O)Cn2nnc3ccccc32)CC1 | 1675469 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C] | n17nnc2ccccc21.C16CCN5CC1.CC(C)C4=O.C5(=O)C7.N46 |
O=C(NCc1ncc[nH]1)Nc1cc(Cl)ccc1Oc1ccccc1 | 1416551 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc(Cl)ccc14.c15ccccc1.c18ncc[nH]1.O=C23.N26.C68.N37.O45 |
CC(CNC(=O)c1cnn(C)c1)Oc1ccccc1Br | 1216863 | [C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.c16cnn(C)c1.CC3C5.C26=O.N25.O34 |
O=C(NCc1ccccn1)C1COC2CN(Cc3cccs3)CC21 | 1752915 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][Ring1][=C] | C17COC2CN6CC12.c18ccccn1.c19cccs1.O=C47.N45.C58.C69 |
CC1CCC(CNC(=O)NC(CO)c2ccccc2)CC1 | 1575524 | [C][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CC1CCC7CC1.c18ccccc1.C68CO.C34=O.C57.N35.N46 |
Cc1cc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)on1 | 297087 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][O][N][=Ring2][Ring1][=Branch1] | c16cccc(S(N)(=O)=O)c1.Cc1cc7on1.C5C4=O.C37=O.O35.N46 |
COCc1ccc(CN2CCc3cccc(F)c3C2)cc1 | 1921165 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C] | N15CCc2cccc(F)c2C1.c16ccc7cc1.CO4.C46.C57 |
COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)s1 | 68569 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#C] | c17ccc(Cl)cc1.c16ccc5s1.C36=O.C47=O.CO3.N45 |
Cc1ccc(OCC#CCNC(=O)Cc2c(C)noc2C)cn1 | 1400136 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc5cn1.c17c(C)noc1C.C4C#CC6.C3(=O)C7.O45.N36 |
Cn1nc(CNS(=O)(=O)C2CCCCC2)cc1-c1ccccn1 | 1915546 | [C][N][N][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | S4(=O)(=O)C1CCCCC1.Cn1nc5cc16.c16ccccn1.C35.N34 |
CNc1nc(C)ccc1C(=O)OCC(=O)Nc1cccc(SC)c1 | 443837 | [C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2] | c15nc(C)ccc17.c16cccc8c1.C4C3=O.C27=O.CN5.O24.N36.S8C |
CCNc1cccc(C(=O)NCc2nc(C)cs2)n1 | 724342 | [C][C][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=N][Ring1][S] | c16cccc7n1.c18nc(C)cs1.C37=O.CC4.N46.N35.C58 |
Cc1cccc(NCCC(=O)c2ccc3c(c2)OCCCO3)c1 | 714725 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCCCO2.Cc1cccc5c1.C4CC6=O.N45 |
Cc1ccc(C(=O)N2CCC(N3CCCC3=O)CC2)cc1O | 978186 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O] | Cc1ccc5cc1O.N14CCC6CC1.N16CCCC1=O.C45=O |
Cc1ccc(NC(=O)c2nnn(-c3cccc(F)c3)c2C2CC2)nc1 | 935972 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1ccc5nc1.c16nnn7c18.c17cccc(F)c1.C46=O.C18CC1.N45 |
COCC(=O)N1CCCc2ccc(NC(=O)c3cccnc3)cc21 | 508621 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N14CCCc2ccc7cc21.c18cccnc1.C6C4=O.C58=O.CO6.N57 |
CCn1cnc2cc(-c3csc(NC)n3)ccc21 | 1898480 | [C][C][N][C][=N][C][=C][C][Branch1][N][C][=C][S][C][Branch1][Ring1][N][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][=N][Ring1][S] | n15cnc2cc6ccc21.c16csc4n1.CC5.N4C |
CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | 402729 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c17ccc(S5(=O)=O)cc1.c16ccc(F)cc1.CC3=O.N34.C47.N56 |
CNC(=O)C1CC2CN(Cc3ccsc3)CC2N1S(C)(=O)=O | 1509407 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O][N][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | C17CC2CN5CC2N16.c18ccsc1.S6(C)(=O)=O.C47=O.CN4.C58 |
O=C(NCC1CC12CCc1ccccc12)N1CCCC1CO | 1314479 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | C17CC12CCc1ccccc12.N14CCCC16.O=C34.N35.C57.C6O |
CCNC(=O)C(C)NC(=O)c1cc(Br)ccc1Cl | 386460 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Br)ccc1Cl.C2(=O)C5C.C36=O.CC4.N24.N35 |
Cc1nc(C2CCCN2C(=O)C(C)c2ccc3c(c2)OCCO3)no1 | 1104657 | [C][C][=N][C][Branch2][Ring1][S][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch2] | c15ccc2c(c1)OCCO2.Cc1nc6no1.C16CCCN14.C4(=O)C5C |
CCCNC(=O)c1ccc2c(c1)nc(C)c(=O)n2C | 863014 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c15ccc2c(c1)nc(C)c(=O)n2C.CCC4.C35=O.N34 |
Nc1c(NCCCN2CCOCC2)ncnc1Nc1cccnc1 | 540087 | [N][C][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][S][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Nc1c5ncnc16.N14CCOCC1.c17cccnc1.C3CC4.N35.N67 |
COC(CNC(=O)c1cccs1)c1ccsc1 | 1524934 | [C][O][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | c15cccs1.c16ccsc1.C36C4.C25=O.CO3.N24 |
CCOC(=O)CCCOc1c(F)cc(F)c(F)c1F | 1100246 | [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c15c(F)cc(F)c(F)c1F.C2(=O)CCC4.CC3.O23.O45 |
Cc1ccc(Cl)cc1NC(=O)c1oc2cccnc2c1N | 310707 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N] | c15oc2cccnc2c1N.Cc1ccc(Cl)cc14.C35=O.N34 |
Cc1cccnc1NC(=O)c1ccnc(N2CCCCC2C)c1 | 936820 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | Cc1cccnc14.c16ccnc5c1.N15CCCCC1C.C36=O.N34 |
CC(C)(C)C(NC(=O)Cn1ncc2c(=O)[nH]cnc21)c1cccs1 | 949740 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | n15ncc2c(=O)[nH]cnc21.CC(C)(C)C46.c16cccs1.C3(=O)C5.N34 |
O=C(NCC1CC(=O)N(C2CC2)C1)NC(c1ccc(F)cc1)C1CC1 | 1557539 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | C17CC(=O)N%10C1.c19ccc(F)cc1.O=C34.C1%10CC1.C689.C18CC1.N35.C57.N46 |
O=C(Nc1cccc(F)c1)c1ncc(-c2ccccc2)o1 | 1781776 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c14cccc(F)c1.c15ncc6o1.c16ccccc1.O=C35.N34 |
CNc1nc(-c2c(C(=O)OC)c(C)n(C3CC3)c2C)cs1 | 262555 | [C][N][C][=N][C][Branch2][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=N][C][=C][S][Ring2][Ring1][Ring1] | c18c6c(C)n7c1C.c15nc8cs1.C46=O.C17CC1.CN5.O4C |
COc1cc(OC)c(NC(=O)NCCOc2ccccc2)cc1F | 1905301 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][F] | c16cc7c%10cc1F.c18ccccc1.C34=O.C9C5.CO6.O7C.N3%10.N49.O58 |
CCN1CC(C(=O)N2CCN(CCn3cccc3)CC2)CCC1=O | 1409379 | [C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1][=O] | N18CC6CCC1=O.N14CCN5CC1.n17cccc1.C46=O.C5C7.CC8 |
O=C(Nc1cccc(F)c1)c1nccn1-c1ccncc1 | 1099826 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13cccc(F)c1.c14nccn15.c15ccncc1.O=C24.N23 |
N#Cc1ccccc1NC(=O)CCc1ccccc1N | 325984 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | N#Cc1ccccc13.c14ccccc1N.C2(=O)CC4.N23 |
CNC(=O)c1ccc(OCc2nc(-c3ccc(OC)cc3)no2)cc1 | 437296 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c1%10ccc7cc1.c19nc%10no1.C48=O.CN4.O56.C59.O7C |
N#CC1(c2ccccc2)CCN(c2nnc(C3CC3)o2)CC1 | 1401100 | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | N#CC16CCN4CC1.c16ccccc1.c14nnc5o1.C15CC1 |
CC(NC(=O)Nc1ccccc1)C(=O)N1CCn2cccc2C1C | 1218362 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C] | N15CCn2cccc2C1C.c17ccccc1.CC6C5=O.C34=O.N36.N47 |
Clc1cccc(N2CCN(Cc3nnc(-c4ccco4)o3)CC2)c1 | 1672575 | [Cl][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | Clc1cccc6c1.N16CCN5CC1.c17nnc8o1.c18ccco1.C57 |
NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1 | 484571 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | NS(=O)(=O)c1ccc4cc1.N13CCCC1.C34=O |
CCc1cc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)[nH]n1 | 1934231 | [C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][NH1][N][=Ring2][Ring1][#Branch1] | C16CCN5CC1.c18ccccc1F.c19cc7[nH]n1.C47=O.C58=O.CC9.N46 |
COc1ccccc1CCC(=O)NCCc1nc2c(s1)CCCC2 | 813995 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16nc2c(s1)CCCC2.c14ccccc17.C7CC3=O.C5C6.CO4.N35 |
CCNC(=O)C(C)NCc1ccc(OC)c(O)c1 | 458823 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | c17ccc3c(O)c1.C2(=O)C5C.CC4.N24.N56.C67.O3C |
O=C(NCCc1nc2c(s1)CCC2)c1ccc(-n2cnnc2)cc1 | 879322 | [O][=C][Branch2][Ring1][C][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c16nc2c(s1)CCC2.c15ccc7cc1.n17cnnc1.O=C35.C4C6.N34 |
Cc1nc(NC(=O)Cn2ncc3c2c(C)nn3C)sc1C | 616752 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][S][C][=Ring2][Ring1][Ring1][C] | n16ncc2c1c(C)nn2C.Cc1nc5sc1C.C4(=O)C6.N45 |
O=C(c1ccc(F)cc1)N1CC2OCCN(c3cnccn3)C2C1 | 1929760 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][#C] | N14CC2OCCN5C2C1.c16ccc(F)cc1.c15cnccn1.O=C46 |
COCC(C)(O)CNS(=O)(=O)c1cc(F)ccc1F | 961337 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cc(F)ccc1F.C2C(C)(O)C3.CO2.N34 |
CC(NC(=O)NCC1(C)CCCC1)c1ccncc1 | 903643 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | C16(C)CCCC1.c17ccncc1.CC47.C23=O.N24.N35.C56 |
COc1ccc2c(c1)CCN2C(=O)NCc1ncc(C)c(OC)c1C | 728353 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C] | c15ccc2c(c1)CCN23.c18ncc(C)c6c1C.C34=O.CO5.N47.C78.O6C |
CC(C)NC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1 | 1843922 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.c16ccccc1F.C4(=O)CC5.CC7C.C39=O.N37.N48.O56 |
COc1ccc(C(C)=O)cc1CC(=O)NC1C2CCOC2C1(C)C | 1183676 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] | C15C2CCOC2C1(C)C.c14ccc6cc17.C7C3=O.C6(C)=O.CO4.N35 |
COCCn1nc(-c2cccs2)cc(CC#N)c1=O | 1244288 | [C][O][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][=C][=O] | n14nc6cc5c1=O.c16cccs1.C3C4.C5C#N.CO3 |
CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1 | 228507 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.C2(=O)C3(C)C.c16ccncc1.CC56.N25.O34 |
O=C(NCC(C1CCOC1)N1CCOCC1)c1ccc(=O)[nH]c1 | 648436 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c15ccc(=O)[nH]c1.N14CCOCC1.C16CCOC1.C3C46.O=C25.N23 |
CNS(=O)(=O)c1ccc(N2CCCC(c3nccs3)C2)nc1 | 1485099 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][N][=C][Ring1][P] | S4(=O)(=O)c1ccc5nc1.N15CCCC6C1.c16nccs1.CN4 |
CC(C)(C)OC(=O)N1CCCC(COCc2cccnc2)C1 | 1449705 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C] | N14CCCC8C1.c19cccnc1.CC5(C)C.C34=O.O35.C68.O67.C79 |
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)N1CCCc2ccccc21 | 465403 | [C][C][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | Cc1[nH]c(=O)n(C)c(=O)c14.N13CCCc2ccccc21.C4CC3=O |
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)cc3F)c2[nH]1 | 1859604 | [C][C][=C][C][=Branch1][C][=O][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][Ring1][S][NH1][Ring2][Ring1][Branch1] | Cc1cc(=O)n2ncc6c2[nH]1.c15ccc(Cl)cc1F.C46=O.N45 |
COc1cc2c(c(Cl)c1O)C(c1cc[nH]c1)NCC2 | 1268643 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][N][C][C][Ring1][#C] | c13cc2c(c(Cl)c1O)C(c1cc[nH]c1)NCC2.CO3 |
Cc1[nH]c2ccnn2c(=O)c1CC(=O)Nc1ccccc1F | 886994 | [C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1[nH]c2ccnn2c(=O)c15.c14ccccc1F.C5C3=O.N34 |
CN(C)c1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1N | 427109 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N] | c16ccc2c(c1)OCCO2.c14ccc5cc1N.CN4C.C56=O |
CS(=O)(=O)N(C(=O)c1csnn1)c1cccc(O)c1 | 670849 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cccc(O)c1.c15csnn1.CS3(=O)=O.N234.C25=O |
COCCn1c(=NC(C)=O)sc2cc(C)c(C)cc21 | 1596555 | [C][O][C][C][N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][=O][S][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][#C] | n14c(=NC(C)=O)sc2cc(C)c(C)cc21.C3C4.CO3 |
COc1ccc(CN2C(=O)CCS2(=O)=O)cc1OC | 1672123 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][#C][O][C] | c13ccc6cc14.N15C(=O)CCS1(=O)=O.CO3.C56.O4C |
CC1CN(CC(O)Cn2cccn2)CCN1CC(O)c1ccccc1 | 949372 | [C][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][C][N][Ring1][#C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CN3CCN14.c16ccccc1.C3C(O)C5.n15cccn1.C4C6O |
O=C(Nc1ccc(N2CCOCC2)nc1)C1CC2C=CC1C2 | 973042 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccc4nc1.C16CC2C=CC1C2.N14CCOCC1.O=C36.N35 |
NC(=O)Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1 | 346963 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c18ccc(F)cc1.NC(=O)C7.C168CC1.C46=O.N45 |
COc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1 | 47271 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][Ring1][P] | c14ccc6cc1.c15cnn7c1.C36=O.C7(C)C.CO4.N35 |
Cc1cc(CNCC(=O)NCCc2ccccc2)ccc1F | 1189569 | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | Cc1cc7ccc1F.c18ccccc1.C5C3=O.C6C8.C47.N45.N36 |
CCC(C)(NC(=O)c1cc2ccccc2c(OC)n1)C(=O)OC | 1002687 | [C][C][C][Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=N][Ring1][N][C][=Branch1][C][=O][O][C] | c17cc2ccccc2c5n1.CCC6(C)C3=O.C47=O.N46.O5C.O3C |
CCNC(=O)CNC(=O)NCCc1cn2ccccc2n1 | 1676814 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c19cn2ccccc2n1.C3(=O)C7.C45=O.C8C9.CC6.N36.N47.N58 |
Cc1ccc(N)cc1C(=O)N1Cc2ccccc2C1 | 723862 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2ccccc2C1.Cc1ccc(N)cc14.C34=O |
CC(NS(=O)(=O)c1cnn(C)c1)c1ccccn1 | 533729 | [C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | S3(=O)(=O)c1cnn(C)c1.c14ccccn1.CC24.N23 |
CCS(=O)(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1 | 1911573 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring1][P] | CCS(=O)(=O)c1cccc5c1.c16c(C)n[nH]c1C.C34=O.N35.N46 |
O=C(Nc1cccn2ncnc12)c1ccc(OC(F)(F)F)cc1 | 875097 | [O][=C][Branch1][#C][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15cccn2ncnc12.c16ccc4cc1.O4C(F)(F)F.O=C36.N35 |
COc1ccc(C)cc1NC(=O)C1CCCN(C(=O)c2ccco2)C1 | 249361 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N] | c15ccc(C)cc16.C18CCCN4C1.c17ccco1.C38=O.C47=O.CO5.N36 |
CC(C)(C)CC(NC(=O)c1ccc2[nH]cnc2c1)c1cccnc1 | 921746 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2[nH]cnc2c1.CC(C)(C)CC46.c16cccnc1.C35=O.N34 |
CC(=O)c1ccc(OCCCC(=O)Nc2c(C)cccc2C)cc1 | 284105 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16c(C)cccc1C.c17ccc5cc1.C4CCC3=O.CC7=O.O45.N36 |
Cn1c(=NC(=O)c2cccc(NC(N)=O)c2)[nH]c2cc(Cl)ccc21 | 950560 | [C][N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | Cn1c(=NC5=O)[nH]c2cc(Cl)ccc21.c15cccc4c1.C3(N)=O.N34 |
CCCCOc1cccc(CNC(=O)c2cnc(C)cn2)c1 | 649809 | [C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Ring1][P] | c15cccc8c1.c17cnc(C)cn1.CCCC4.C37=O.O45.C68.N36 |
CNC(=O)C1COC(=O)N1Cc1cccc(C#N)c1 | 1515855 | [C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.C13COC(=O)N14.C23=O.CN2.C45 |
CC1CC=CCC1COC(=O)CCc1cnn(C)c1 | 1159872 | [C][C][C][C][=C][C][C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | CC1CC=CCC14.c15cnn(C)c1.C2(=O)CC5.C34.O23 |
Cn1cc(C2CCCN2C(=O)c2cc(-c3cccc(F)c3)no2)cn1 | 944546 | [C][N][C][=C][Branch2][Ring1][S][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=N][Ring2][Ring1][Branch2] | c17cccc(F)c1.Cn1cc6cn1.C16CCCN14.c15cc7no1.C45=O |
Cc1ccsc1C1CCN(C(=O)c2ccccc2C#N)CC1O | 880743 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][S][O] | C15CCN3CC1O.c14ccccc1C#N.Cc1ccsc15.C34=O |
CCc1nnc(NC(=O)CSc2nnc(C(C)C)n2CC)s1 | 26001 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][S][Ring2][Ring1][Ring2] | c19nnc8n16.c17nnc5s1.C3(=O)C4.C8(C)C.CC7.N35.S49.C6C |
N#CC(NC(=O)CCSc1ccccn1)c1ccc(Cl)cc1 | 1299349 | [N][#C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16ccccn1.C2(=O)CC4.N#CC35.N23.S46 |
CN(C(=O)CCN1C(=O)CCc2ccccc21)c1nccs1 | 1179428 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=N][C][=C][S][Ring1][Branch1] | C3(=O)CCN1C(=O)CCc2ccccc21.c14nccs1.CN34 |
CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 | 380251 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | CN(C)S(=O)(=O)N1CCN3CC1.c14ccccc1F.C3(=O)C4 |
CC(C)C(=O)NCCNC(=O)NC(C)c1cc2ccccc2o1 | 487234 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c19cc2ccccc2o1.CC(C)C3=O.C6C7.C45=O.C89C.N36.N47.N58 |
Cc1cnc(NC(=O)C2CCN(C(=O)N(C)C)CC2)s1 | 640452 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | C17CCN4CC1.Cc1cnc6s1.C37=O.C45=O.N5(C)C.N36 |
COCC(O)CN(C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 | 1574962 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c17ccc2c(c1)Cc1ccccc1-2.C5C(O)C6.N36C.C34=O.CO5.N47 |
COc1cc(N2CCn3c(nc4cccc(Cl)c43)C2)ccc1N | 229845 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][#C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Ring2][N] | N16CCn2c(nc3cccc(Cl)c32)C1.c15cc6ccc1N.CO5 |
CCOC(=O)c1cc2nccc(-c3cccs3)n2n1 | 229019 | [C][C][O][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][N][=Ring1][=C] | c16cc2nccc7n2n1.c17cccs1.C46=O.CC5.O45 |
O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 | 176000 | [O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | C127CC3CC(CC(C3)C1)C2.N15CCCC1.O=C5C6.C47=O.O46 |
CCCn1cc(C(=O)NC(CC)CO)c(=O)c2c(N)cccc21 | 842497 | [C][C][C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | n16cc5c(=O)c2c(N)cccc21.C4(CC)CO.CCC6.C35=O.N34 |
CCSc1cc(Cl)ccc1C(=O)NCc1ccnc(C)n1 | 1563228 | [C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] | c17cc(Cl)ccc15.c16ccnc(C)n1.C25=O.CC4.S47.N23.C36 |
Cn1nnnc1SCCC(=O)N1CCCSc2ccccc21 | 1679476 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCSc2ccccc21.Cn1nnnc15.C4CC3=O.S45 |
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