SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(CCc1ccccn1)C(=O)NCc1cc(=O)[nH]c2ccccc12 | 1282192 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18cc(=O)[nH]c2ccccc12.c17ccccn1.CN35.C5C7.C34=O.N46.C68 |
CC(C)(C)c1csc(C2CN(Cc3ccco3)CCO2)n1 | 1436667 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring1][N][=N][Ring1][P] | C17CN4CCO1.c15csc7n1.c16ccco1.CC5(C)C.C46 |
CCn1cc(C(=O)NCc2nc(C)cc(C(F)(F)F)n2)c(C)n1 | 880269 | [C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17nc8cc(C)n1.n16cc5c(C)n1.C8(F)(F)F.C35=O.CC6.N34.C47 |
CC(C)C(=O)NCCNC(=O)c1ccc(F)cc1Cl | 377617 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.CC(C)C2=O.C4C5.C36=O.N24.N35 |
CC1CN(Cc2ccccc2CNC(=O)c2ccsc2)CC(C)O1 | 650089 | [C][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CC(C)O1.c17ccccc18.c16ccsc1.C36=O.C47.C58.N35 |
CC(=O)Nc1cc(C(=O)N2CCOCC2C)ccc1C | 626693 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C] | c15cc6ccc1C.N14CCOCC1C.CC3=O.C46=O.N35 |
CCc1nnc2n1CCN(C(=O)C(C)n1c(C)ccc1C)C2 | 958173 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | c15nnc2n1CCN3C2.n14c(C)ccc1C.C3(=O)C4C.CC5 |
Cc1cccc(OCC(=O)Nc2ccccc2SC(=O)N(C)C)c1 | 887590 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c17ccccc18.C5C3=O.S8C4=O.N4(C)C.O56.N37 |
Cc1cc(C)c(C(=O)NC(Cc2ccccc2)C2CC2)c(=O)[nH]1 | 1118802 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(=O)[nH]1.c17ccccc1.C46C7.C35=O.C16CC1.N34 |
CCCNC(=O)CNc1cccc(C(=O)N2CCC(C)CC2)c1 | 898099 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c17cccc8c1.N14CCC(C)CC1.C3(=O)C6.CCC5.C48=O.N35.N67 |
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccnc2ccccc12 | 955180 | [C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2ccccc12.c16cnn7c1.c17ccccc1.CN34.C35=O.C46 |
C=CCNc1nnc(SCC(=O)c2cc(C)sc2C)s1 | 323479 | [C][=C][C][N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][S][Ring1][S] | c16cc(C)sc1C.c15nnc7s1.C4C6=O.C=CC3.N35.S47 |
CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccccc2)CC1 | 1014258 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCCN5CC1.c17ccccc1.CC6(C)C.C34=O.C57=O.O36 |
Nc1ccc(F)c(NC(=O)COc2ccccc2F)c1 | 301909 | [N][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | Nc1ccc(F)c6c1.c15ccccc1F.C3(=O)C4.N36.O45 |
CC(C)CCC(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1 | 772238 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | CC(C)CCC3=O.N13CCN4CC1.c16ccccc1Cl.C45=O.N56 |
Cn1cc(C2CCCCCN2S(=O)(=O)N2CCCC2)cn1 | 1618201 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][C][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | C13CCCCCN1S(=O)(=O)N1CCCC1.Cn1cc3cn1 |
CC(=O)Nc1cccc(-n2c(SC(C)C)nnc2C2CC2)c1 | 387009 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c15cccc6c1.n16c7nnc18.CC3=O.C4(C)C.C18CC1.N35.S47 |
CC(O)CNC(=O)C(C)Sc1ccc(Cl)cc1 | 458296 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C2(=O)C4C.CC(O)C3.N23.S45 |
CC(=O)Nc1ccc(C(=O)COc2cccc(-n3cnnn3)c2)cc1 | 141952 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c16cccc9c1.n19cnnn1.C8(=O)C5.CC4=O.N47.O56 |
NC(=O)Cc1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 | 963086 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring2] | c16ccc(F)c(F)c1F.c17ccc5cc1.NC(=O)C7.C4C3=O.O45.N36 |
Cc1c(C(C)NC(=O)NCc2cccc(C#N)c2)cnn1C | 602870 | [C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][N][Ring2][Ring1][Ring2][C] | c18cccc(C#N)c1.Cc1c7cnn1C.C57C.C34=O.N35.N46.C68 |
CCC(=O)Nc1ccc(-c2cn3ccc(C)nc3n2)cc1 | 196208 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=C][N][C][=C][C][Branch1][C][C][=N][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | c16cn2ccc(C)nc2n1.c15ccc6cc1.CCC4=O.N45 |
Cc1cccc(C)c1NC(=O)CCNS(=O)(=O)c1ccccc1 | 335329 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.Cc1cccc(C)c15.C2(=O)CC3.N25.N34 |
COc1ccc(-c2noc(CCc3cscn3)n2)cc1 | 1207227 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c17noc5n1.c16cscn1.C5C6.CO4 |
CNc1cccc(C(=O)NC(C)c2cccnc2)n1 | 724301 | [C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P] | c15cccc6n1.c17cccnc1.C36=O.C47C.CN5.N34 |
N#Cc1ccc(NC(=O)c2cncc(Br)c2)cc1 | 31093 | [N][#C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S] | N#Cc1ccc4cc1.c15cncc(Br)c1.C35=O.N34 |
CC(C)(C)NC(=O)CCc1ccc(N2CCCC2)c(N)c1 | 421729 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][N] | c16ccc5c(N)c1.C3(=O)CC6.N15CCCC1.CC4(C)C.N34 |
Cc1nn(C)c(C)c1CN(C)C(=O)c1c(Cl)cnn1C | 62324 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C] | Cc1nn(C)c(C)c15.c14c(Cl)cnn1C.N23C.C24=O.C35 |
Cc1ccc(CNC(=O)NCCCn2nc3n(c2=O)CCCC3)cn1 | 623884 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch2] | n18nc2n(c1=O)CCCC2.Cc1ccc9cn1.C7CC8.C45=O.C69.N46.N57 |
CCc1ccc(NC(=O)CCC(C#N)c2cccnc2)cc1 | 1128850 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | C3(=O)CCC6C#N.c15ccc4cc1.c16cccnc1.CC5.N34 |
CN(C(=O)c1cc2cc(F)ccc2[nH]1)C1CCCC1 | 647399 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | c15cc2cc(F)ccc2[nH]1.C14CCCC1.CN34.C35=O |
CCOC(=O)C(O)c1nccn1-c1cccc(C#N)c1 | 1707919 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c14nccn15.C2(=O)C4O.CC3.O23 |
O=C(NCCc1nc(-c2ccc(F)cc2)no1)c1ccccc1 | 550626 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(F)cc1.c16nc7no1.c15ccccc1.O=C35.C4C6.N34 |
CC(C)CC1COCCN1CC(=O)NCc1ccco1 | 1046060 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | C15COCCN13.c16ccco1.CC(C)C5.C3C2=O.N24.C46 |
CN(CC(O)c1ccc(F)cc1)C(=O)Nc1cccnc1 | 949761 | [C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15cccnc1.C4C6O.CN24.C23=O.N35 |
CC(=O)c1c(F)cccc1N1CCC(Cc2cccnc2)CC1 | 1468271 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c14c3cccc1F.N13CCC5CC1.c16cccnc1.CC4=O.C56 |
CC(=O)Nc1ccc(C)c(S(=O)(=O)NCCC2=CCCCC2)c1 | 430927 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16ccc(C)c(S5(=O)=O)c1.C4CC1=CCCCC1.CC3=O.N36.N45 |
CCN(CC)C(C(=O)OC)c1ccccc1Cl | 1123423 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C56C2=O.N345.CC3.C4C.O2C |
C=CCN(CC=C)C(=O)c1cc(C)nc(N2CCCCC2)n1 | 1011748 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N] | c17cc(C)nc6n1.N16CCCCC1.C=CC4.N345.C5C=C.C37=O |
CCN(C(=O)c1cc2c(nc1N)CCC2)c1ccccc1 | 1140078 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc2c(nc1N)CCC2.c15ccccc1.N345.C36=O.CC4 |
COc1ccc(F)c(NC(=O)NCc2cc(F)ccc2F)c1 | 1730112 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | c15ccc(F)c7c1.c18cc(F)ccc1F.C34=O.CO5.N37.N46.C68 |
COc1ccc(-c2nc(-c3ccc(C)nn3)no2)cc1C | 1404764 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C][C] | c14ccc6cc1C.c15ccc(C)nn1.c16nc5no1.CO4 |
Nc1ncn(CC(=O)Nc2nc3ccc(Cl)cc3s2)n1 | 502235 | [N][C][N][=C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][=Ring2][Ring1][Ring1] | c15nc2ccc(Cl)cc2s1.Nc1ncn6n1.C6C4=O.N45 |
CN(C)C(=O)C(C)(C)NS(=O)(=O)c1cc(F)ccc1Cl | 947902 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] | S4(=O)(=O)c1cc(F)ccc1Cl.C2(=O)C3(C)C.CN2C.N34 |
O=C(CC1CC2CCC1C2)Nc1ccc(Oc2cnccn2)cc1 | 622690 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | C17CC2CCC1C2.c16ccc5cc1.c14cnccn1.O=C3C7.N36.O45 |
COc1ccc(C(=O)NCC(C)(C)c2ccc(C)cc2)nn1 | 1181992 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][Ring2] | c14ccc6nn1.c17ccc(C)cc1.C5C7(C)C.C36=O.CO4.N35 |
COCCC1CCN(C(=O)C2COc3ccccc3O2)CC1 | 869283 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C16COc2ccccc2O1.C17CCN4CC1.C5C7.C46=O.CO5 |
O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C1CCCCC1 | 551193 | [O][=C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C4(C6)C3=O.c16ccccc1.C15CCCCC1.N13CCCC1.O=C25.N24 |
CCC(C)(C)c1cc(-c2ccc(C(N)=O)cc2)c(C#N)c(N)n1 | 1867448 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring2][Ring1][C] | c14cc5c(C#N)c(N)n1.c15ccc3cc1.CCC4(C)C.C3(N)=O |
NC(=O)c1ccc(NCC(=O)NCc2ccc(F)cc2)cc1 | 618124 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18ccc(F)cc1.C4C3=O.NC7=O.N46.N35.C58 |
CC1CCCCC1CNC(=O)NC(CCO)c1ccccc1 | 1166639 | [C][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CCCCC16.c17ccccc1.C57CCO.C23=O.C46.N24.N35 |
COCCN(CC(F)(F)F)C(=O)c1cc2cc(Cl)ccc2o1 | 849672 | [C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c17cc2cc(Cl)ccc2o1.C6C(F)(F)F.C4C5.N356.C37=O.CO4 |
CS(=O)(=O)c1ccc(N)cc1N1CCCCCC1 | 311316 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | CS(=O)(=O)c1ccc(N)cc12.N12CCCCCC1 |
CCC(Sc1nc(C)c(CC(C)C)[nH]1)C(=O)Nc1cc(C)on1 | 94855 | [C][C][C][Branch2][Ring1][Ring2][S][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16nc(C)c5[nH]1.CCC3C2=O.c14cc(C)on1.C5C(C)C.S36.N24 |
CCn1cc(NC(=O)CCc2ccc3c(c2)OCO3)ccc1=O | 627732 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring2][=O] | c17ccc2c(c1)OCO2.n16cc5ccc1=O.C4(=O)CC7.CC6.N45 |
O=C(CC1CCCC1)N(Cc1ccco1)CC(F)(F)F | 1534390 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | C16CCCC1.c15ccco1.C4C(F)(F)F.O=C2C6.N234.C35 |
CC(O)c1cc(F)ccc1N(C)C1CCOCC1 | 475236 | [C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1] | c14cc(F)ccc12.C13CCOCC1.CC4O.N23C |
Cc1ccc(C)c2c(C)c(C(=O)Nc3cccc4c3C(=O)NC4)oc12 | 1571996 | [C][C][=C][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring1] | Cc1ccc(C)c2c(C)c7oc12.c16cccc2c1C(=O)NC2.C57=O.N56 |
CC1COCCN1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 | 408594 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N] | CC1COCCN13.c15ccc(F)cc1.c14cc5[nH]n1.C34=O |
CC(C)NC(=O)Cc1ccc(NC(=O)Cn2cccnc2=O)cc1 | 379324 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][C][=C][Ring1][P] | c18ccc6cc1.n17cccnc1=O.C3(=O)C8.C4(=O)C7.CC5C.N35.N46 |
O=C(NCC(O)c1ccco1)c1cc(Br)ccc1F | 1203613 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.c15ccco1.C3C5O.O=C24.N23 |
N#CCCSc1nnc(Cc2cccs2)n1C1CC1 | 160836 | [N][#C][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c17nnc4n16.c15cccs1.N#CCC3.C16CC1.S37.C45 |
Cc1cc(C)nc(SCC(O)COc2ccccc2)n1 | 17873 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c14ccccc1.C5C(O)C3.S56.O34 |
O=C(c1ccccc1Cl)N1CCN(CCO)CC1 | 309006 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccccc1Cl.N12CCN3CC1.O=C24.C3CO |
CN(Cc1cnc(C2CC2)s1)C1CCN(c2ccccc2)C1=O | 1441101 | [C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C14CCN6C1=O.c15cnc7s1.c16ccccc1.CN34.C17CC1.C35 |
CC(C)CC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1C | 1638983 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C] | N13CCN4C(=O)C1C.c14ccc(F)cc1.CC(C)CC3=O |
COC(=O)CN(C(=O)CC1CC2CCC1C2)C(C)C | 639802 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][C][C][C] | C17CC2CCC1C2.C3(=O)C5.C4(=O)C7.N456.C6(C)C.CO3 |
CCc1onc(C)c1NC(=O)C1(c2ccccc2)CCC1 | 1326102 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | c16onc(C)c14.c17ccccc1.C157CCC1.C35=O.CC6.N34 |
Cc1nccc(-c2cccc(NCc3nc(CC(C)C)no3)c2)n1 | 764411 | [C][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring1][P][=N][Ring2][Ring1][#Branch1] | Cc1nccc8n1.c18cccc5c1.c16nc7no1.C7C(C)C.N45.C46 |
CCn1cc(CCNC(=O)C2(c3ccccc3)CC2)c2cccnc21 | 868215 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n17cc8c2cccnc21.c19ccccc1.C169CC1.C8C5.C46=O.CC7.N45 |
O=C(NC1CC1)c1csc(NC(=O)c2c(F)cccc2F)n1 | 182647 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][S] | c18c(F)cccc1F.c17csc5n1.O=C37.C16CC1.C48=O.N36.N45 |
CC1CCCCC1NC(=O)C1CSc2nccc(=O)n2C1 | 1398999 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O] | C15CSc2nccc(=O)n2C1.CC1CCCCC14.C35=O.N34 |
O=C(c1ccccc1)c1ccc2nc(NCCO)c3nncn3c2c1 | 1600774 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][Branch1][N][C][C][O][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=N][=C][Ring1][P] | c17ccc2nc5c3nncn3c2c1.c16ccccc1.O=C67.C4CO.N45 |
CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1F | 126803 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccc2c(c1)OCO2.c16ccccc1F.CC4C3=O.O45.N36 |
O=C(c1cnccn1)N1CCN(Cc2c(F)cccc2Cl)CC1 | 825459 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c16c(F)cccc1Cl.N13CCN4CC1.c15cnccn1.O=C35.C46 |
COc1cccc(C(=O)N2CCN(CCO)CC2)c1 | 422685 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][P] | c14cccc6c1.N13CCN5CC1.C36=O.C5CO.CO4 |
COc1ccc(S(=O)(=O)Nc2c(O)cccc2F)cc1Cl | 1021771 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C][Cl] | c13ccc(S4(=O)=O)cc1Cl.c15c(O)cccc1F.CO3.N45 |
Cc1ccc(OCc2nc(C)c(C#N)s2)c(C)c1 | 1579472 | [C][C][=C][C][=C][Branch1][P][O][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc4c(C)c1.c15nc(C)c(C#N)s1.O34.C35 |
CCC(CC)NC(=O)COc1cccc(N)c1C | 1659826 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | c14cccc(N)c1C.CCC5CC.C2(=O)C3.N25.O34 |
COCCNC(=O)CS(=O)(=O)c1ccccc1OC | 1661000 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)CS(=O)(=O)c1ccccc14.C3C5.CO3.N25.O4C |
CCNS(=O)(=O)c1cnc(NC(C)C)c(Cl)c1 | 1582131 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O] | S4(=O)(=O)c1cnc5c(Cl)c1.C3(C)C.CC2.N24.N35 |
CC(=O)N1CCN(C(=O)CCSc2ccccc2F)CC1 | 1666400 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C] | N13CCN4CC1.c16ccccc1F.C4(=O)CC5.CC3=O.S56 |
COc1ccc2[nH]cc(CC(=O)Nc3cc(C)cc4cccnc34)c2c1 | 1411779 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c17cc(C)cc2cccnc12.c16ccc2[nH]cc8c2c1.C8C5=O.CO6.N57 |
CCOc1cccc(-n2cnc3cc(N)ccc32)c1 | 1840708 | [C][C][O][C][=C][C][=C][C][Branch1][P][N][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring1][S] | n16cnc2cc(N)ccc21.c15cccc6c1.CC4.O45 |
COc1cc(NC(=O)CCC(C)C)cc(OC)c1OC | 269506 | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc6cc4c15.C2(=O)CCC(C)C.CO3.N26.O4C.O5C |
CCNC(=O)NC1(C(=O)NC2CCCc3occc32)CCCC1 | 1578556 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C][C][C][Ring1][P] | N6C1CCCc2occc21.C189CCCC1.C45=O.C69=O.CC7.N47.N58 |
COc1ccc(CC(C)CNC(=O)Nc2cc(C)n(C)n2)cc1 | 1321027 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c17cc(C)n(C)n1.C8C(C)C6.C34=O.CO5.N36.N47 |
COc1ccc(CNC(=O)NCc2ccccc2F)cc1OC | 1807585 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9cc16.c1%10ccccc1F.C34=O.CO5.C79.N37.N48.C8%10.O6C |
Cc1ccc(S(=O)(=O)NCc2cn[nH]c2)c(Br)c1 | 499205 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][P] | Cc1ccc(S4(=O)=O)c(Br)c1.c15cn[nH]c1.N34.C35 |
CCOc1ccc2cc(C(=O)Nc3cn[nH]c3)[nH]c2c1 | 1133746 | [C][C][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][NH1][C][Ring1][=N][=C][Ring1][P] | c16ccc2cc8[nH]c2c1.c17cn[nH]c1.C48=O.CC5.O56.N47 |
COC(=O)c1ncccc1OCc1ncc(Cl)cc1Cl | 1484250 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ncc(Cl)cc1Cl.c15ncccc14.C25=O.CO2.O34.C36 |
O=C(CC1CCCC1)N1CCC(OCc2ccc(F)cc2)CC1 | 1422868 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC5CC1.c17ccc(F)cc1.C16CCCC1.O=C3C6.O45.C47 |
COc1ccc(C(C#N)N(C)C(=O)CC(C)C)cc1 | 705021 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c13ccc5cc1.C2(=O)CC(C)C.C45C#N.N24C.CO3 |
O=C(CCn1cc[nH]c(=O)c1=O)N1CCCC1c1ccsc1 | 933403 | [O][=C][Branch1][#C][C][C][N][C][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | n13cc[nH]c(=O)c1=O.N12CCCC14.O=C2CC3.c14ccsc1 |
c1ccc(OCc2nnc3n2CCN(Cc2ccco2)CC3)nc1 | 1750598 | [C][=C][C][=C][Branch2][Ring1][O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][Branch2] | c17nnc2n1CCN6CC2.c1ccc5nc1.c18ccco1.O45.C47.C68 |
Cc1nc(-c2ccccc2)sc1C(=O)N1CCCC1 | 1617394 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nc5sc14.c15ccccc1.N13CCCC1.C34=O |
Cc1nnc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)s1 | 187966 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.Cc1nnc5s1.C46=O.N45 |
CCSc1nc(=O)n(-c2cccc(OC)c2)c2c1CCC2 | 282642 | [C][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c16nc(=O)n5c2c1CCC2.c15cccc3c1.CC4.S46.O3C |
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)c3ccccc3c2c1 | 94953 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C] | S6(=O)(=O)c1ccc2[nH]c(=O)c3ccccc3c2c1.N456.CC4.C5C |
COc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccncc1 | 125434 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c12cc(C)c(Cl)cc1S4(=O)=O.c15ccncc1.CO2.N34.C35 |
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