SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCCC(O)c1ccco1)Nc1ccc(Cl)c(Cl)c1 | 1886850 | [O][=C][Branch1][#C][N][C][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.C4CC6O.c16ccco1.O=C23.N24.N35 |
Cc1ccc(CNC(=O)CNC(=O)c2ccccc2C)cc1 | 289781 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c17ccccc1C.C3(=O)C6.C47=O.C58.N35.N46 |
CC(=O)c1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)cc1C | 1365685 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1][C] | n16ccc(=O)n(C)c1=O.c15ccc4cc1C.C3(=O)C6.CC5=O.N34 |
CC(C)C(NC(=O)CCc1nc[nH]n1)c1ccc(Cl)cc1F | 1926084 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c15ccc(Cl)cc1F.CC(C)C35.C2(=O)CC4.c14nc[nH]n1.N23 |
Cn1c(COc2ccc(Cl)cc2)nnc1SC1CCOC1=O | 152613 | [C][N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][S][C][C][C][O][C][Ring1][Branch1][=O] | Cn1c5nnc16.c14ccc(Cl)cc1.C17CCOC1=O.C35.O34.S67 |
Cn1cc(C2CC2C(=O)N2CCN(c3ccccc3)CC2)cn1 | 985577 | [C][N][C][=C][Branch2][Ring1][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | N14CCN5CC1.Cn1cc7cn1.c15ccccc1.C17CC16.C46=O |
O=C(CCOc1ccccc1)c1ccc(C2OCCCO2)cc1 | 1838660 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.c14ccccc1.C16OCCCO1.O=C5CC3.O34 |
CC(C)(C)n1cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cn1 | 1858375 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c16cccc(S(N)(=O)=O)c1.n17cc5cn1.CC7(C)C.C34=O.N35.N46 |
CCCn1cnnc1C1CCCCN1C(=O)c1cnccn1 | 1574004 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | C15CCCCN12.n14cnnc15.c13cnccn1.CCC4.C23=O |
Cc1ccc(C)c(OC(C)C(=O)NCCNc2cccnc2)c1 | 759191 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c5c1.c18cccnc1.C4(C)C3=O.C6C7.O45.N36.N78 |
CCn1ncc2cc(C(=O)NCc3ccco3)c(N)nc21 | 1711149 | [C][C][N][N][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][N][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ncc2cc6c(N)nc21.c18ccco1.C46=O.CC7.N45.C58 |
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)Nc1ccccn1 | 685758 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | N15CCN6C1=O.c16ccc(Cl)cc1.c14ccccn1.O=C3C5.N34 |
CC1CCCN(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1 | 852153 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | c16ccc(S(N)(=O)=O)cc1.CC1CCCN3CC1.C34=O.N45.C56 |
COc1cccc(F)c1-c1cc(C(=O)N2CCN(C)CC2)ccn1 | 1567464 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=N][Ring1][#C] | c14cccc(F)c16.c16cc5ccn1.N13CCN(C)CC1.C35=O.CO4 |
COC(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cn2)s1 | 1116661 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N][S][Ring2][Ring1][Ring2] | c16ccc7cn1.c18ccc9s1.N17CCCCC1.C48=O.C59=O.CO4.N56 |
CC(C)(C#N)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 | 814430 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S5(=O)(=O)c1cccc(Cl)c1.CC(C)(C#N)C2=O.C3C4.N23.N45 |
COc1ccc(F)cc1C(C#N)C(=O)C1CCCC1 | 1837434 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c12ccc(F)cc14.C4(C#N)C3=O.C13CCCC1.CO2 |
Cc1cc(C)nc(CNC(=O)C2(C)CN(C)CCO2)n1 | 1873604 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.C15(C)CN(C)CCO1.C35=O.C46.N34 |
COC(CNC(=O)NC(C)C1CCCO1)c1ccccc1 | 609996 | [C][O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C17CCCO1.C48C5.C23=O.C67C.CO4.N25.N36 |
Cc1cc(C)c(NC(=O)CCC(C)O)c(Cl)c1 | 704417 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][O][C][Branch1][C][Cl][=C][Ring1][S] | Cc1cc(C)c3c(Cl)c1.C2(=O)CCC(C)O.N23 |
Cc1cc(NC(=O)c2cc3cc(F)ccc3o2)ccc1C(=O)N(C)C | 1134298 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c17cc2cc(F)ccc2o1.Cc1cc6ccc18.C47=O.C58=O.N5(C)C.N46 |
CNC(=O)c1ccc(OC)c(NC(=O)c2ccc(F)nc2)c1 | 1070247 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17ccc5c6c1.c18ccc(F)nc1.C37=O.C48=O.CN3.O5C.N46 |
COc1ccc(F)cc1NC(=O)NC(CCO)C(C)C | 1425101 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][Branch1][C][C][C] | c14ccc(F)cc16.C5(CCO)C(C)C.C23=O.CO4.N26.N35 |
COc1cc(-c2nnn(Cc3ccccc3)n2)cc(OC)c1OC | 1605476 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc9cc5c16.c19nnn7n1.c18ccccc1.CO4.C78.O5C.O6C |
Cc1cccc(Cn2cc(NC(=O)c3ccncc3)cn2)c1 | 432638 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][=C][Ring2][Ring1][Branch1] | Cc1cccc8c1.n17cc5cn1.c16ccncc1.C46=O.C78.N45 |
CS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCCC1 | 88336 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | CS(=O)(=O)c1nc2ccccc2n14.N13CCCCCC1.C4C3=O |
CCOC(=O)N1CCC(NC(=O)c2cn(C)nn2)CC1 | 557871 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC7CC1.c18cn(C)nn1.C34=O.C58=O.CC6.O36.N57 |
Cc1cc(Br)cc(C)c1NCC(=O)NCc1ccco1 | 1895599 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc(Br)cc(C)c15.c16ccco1.C3C2=O.N35.N24.C46 |
CCOC(=O)C1CCCCN1S(=O)(=O)N1CCOCC1C | 1848265 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C] | C14CCCCN1S(=O)(=O)N1CCOCC1C.C24=O.CC3.O23 |
CC(O)CN(C)c1cc(C(F)(F)F)nc(-c2cccnc2)n1 | 1456552 | [C][C][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] | c14cc5nc6n1.c16cccnc1.CC(O)C3.C5(F)(F)F.N34C |
C=CCNC(=O)c1ccc(NC(=O)CCc2c(C)n[nH]c2C)cc1 | 1236601 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18c(C)n[nH]c1C.C4(=O)CC8.C=CC5.C37=O.N35.N46 |
CC1Cc2cc(C(=O)C(C)N3CCC4(CC3)OCCO4)ccc2N1 | 973235 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][#Branch1] | CC1Cc2cc6ccc2N1.N15CCC2(CC1)OCCO2.C6(=O)C5C |
O=C(COC(=O)Cc1cccc(F)c1)NCc1ccc(F)cc1 | 156830 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cccc(F)c1.c17ccc(F)cc1.O=C3C4.C2(=O)C6.O24.N35.C57 |
COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(C)no1 | 144592 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c15ccc(Cl)cc16.c17cc(C)no1.C3(=O)C4.C27=O.CO5.N36.O24 |
CC1CN(C(=O)C2CCC2)c2ccccc2NC1=O | 1366803 | [C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O] | CC1CN3c2ccccc2NC1=O.C14CCC1.C34=O |
CNC(=O)C(C)N(c1cccc(Cl)c1)S(C)(=O)=O | 99506 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(Cl)c1.C2(=O)C3C.S4(C)(=O)=O.N345.CN2 |
CCCc1nc(NC(=O)CN(C)C(=O)OC)sc1CC | 664869 | [C][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][S][C][=Ring1][#C][C][C] | c17nc6sc18.C3(=O)C5.CCC7.N45C.C24=O.N36.O2C.C8C |
COc1ccc(Br)c(C(=O)N(CC(C)C)C2CC2)c1 | 498518 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring1][P] | c14ccc(Br)c7c1.C5C(C)C.C37=O.N356.C16CC1.CO4 |
C=CCN(Cc1ccccc1)C(=O)Nc1cc(NC(C)=O)ccc1F | 589442 | [C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c17cc8ccc1F.c19ccccc1.C=CC5.N256.C23=O.C4(C)=O.C69.N37.N48 |
CC(C)NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 | 294792 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S] | c17ccc(=O)n8n1.c15ccccc1.CC6C.C37=O.C8C4.N36.O45 |
CCOc1ccc(CC(=O)NCC(=O)OC)cc1 | 267496 | [C][C][O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#C] | c15ccc7cc1.C7C3=O.C6C2=O.CC4.O45.N36.O2C |
O=C(c1ccco1)N1CC(n2cccn2)C2OCCCC21 | 1493693 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][=C] | N13CC5C2OCCCC21.c14ccco1.n15cccn1.O=C34 |
CCN(CC)C(=O)N1CCCN(C(=O)c2cccc(N)c2)CC1 | 1551286 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCCN5CC1.c18cccc(N)c1.N367.C34=O.C58=O.CC6.C7C |
COc1cccc(NCC(=O)N(Cc2ccccc2)C(C)C)c1 | 814565 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | c14cccc8c1.c19ccccc1.C5C3=O.N367.C7(C)C.CO4.N58.C69 |
COC(=O)C(C)(C)NC(=O)c1cc2cnn(C(C)C)c2nc1C | 1103101 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C] | c16cc2cnn7c2nc1C.C3(=O)C5(C)C.C46=O.C7(C)C.CO3.N45 |
CCn1cnnc1CNC(=O)CC(NC(C)=O)c1ccc(C)cc1 | 625505 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c18ccc(C)cc1.n16cnnc17.C2(=O)CC58.C3(C)=O.CC6.C47.N24.N35 |
CCc1ccccc1S(=O)(=O)NCCc1cn(C)c2ncccc12 | 868183 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ccccc1S4(=O)=O.c16cn(C)c2ncccc12.C3C6.CC5.N34 |
Cc1cccc(N(C)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 | 1363910 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][Branch1][C][C][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][=C][Ring2][Ring1][Branch1] | c16nc2sc(C)c(C)c2c(=O)[nH]1.Cc1cccc5c1.N45C.C46 |
O=C(CCCNC(=O)c1ccsc1)NCc1nc2ccccc2[nH]1 | 1212578 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c18nc2ccccc2[nH]1.O=C3CCC5.c17ccsc1.C47=O.N45.N36.C68 |
CCCCC(=O)Nc1ccc(F)c(NC(=O)C2CC2)c1 | 396929 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][=N] | c15ccc(F)c6c1.CCCCC3=O.C47=O.C17CC1.N35.N46 |
C=CCCCNc1cc(Cl)ccc1NC(C)=O | 1150157 | [C][=C][C][C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O] | c14cc(Cl)ccc15.C=CCCC3.C2(C)=O.N34.N25 |
C=CCN(Cc1cccc(C#N)c1)C(=O)NCC(C)C | 695724 | [C][=C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | c17cccc(C#N)c1.C6C(C)C.C=CC4.N245.C23=O.C57.N36 |
Cc1ccn2c(=NC(=O)c3ccccc3F)[nH]nc2c1 | 1307552 | [C][C][C][=C][N][C][=Branch1][#C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccn2c(=NC4=O)[nH]nc2c1.c14ccccc1F |
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1 | 479156 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | Cc1cccc(C)c16.N15CCN4CC1.C17CCCO1.C3(=O)C5.C47=O.N36 |
CCOCC(O)CN1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1 | 1694766 | [C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S] | c17ccc(C)c(Cl)c1.N16CCN3CC1.C5C(O)C6.C37=O.CC4.O45 |
C=C(C)CN(CC)C(=O)NC1CCCn2nc(CC)nc21 | 1905717 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][Ring1][O] | N4C1CCCn2nc7nc21.C=C(C)C5.N356.C34=O.C6C.C7C |
O=C(NCC1CCC1)c1nn(-c2ccccc2)c2c1CCC2 | 417198 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | c15nn7c2c1CCC2.c17ccccc1.C16CCC1.O=C35.N34.C46 |
CCCC1CN(C(=O)C2CSc3ccccc32)CCO1 | 1331488 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][P] | C4(=O)C1CSc2ccccc21.C15CN4CCO1.CCC5 |
Cc1cnn(CC2CCCN2c2nc3ccccc3o2)c1 | 956035 | [C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Ring2][Ring1][Ring2] | c14nc2ccccc2o1.Cc1cnn5c1.C16CCCN14.C56 |
Cc1c(C(=O)NCC(O)c2ccc(F)cc2)oc2c(C)cccc12 | 1932696 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1] | Cc1c5oc2c(C)cccc12.c16ccc(F)cc1.C4C6O.C35=O.N34 |
CCn1cc(C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cn1 | 1878324 | [C][C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c19ccc(F)cc1.n17cc6cn1.c15nnc8s1.C46=O.CC7.N45.C89 |
CC(C)CNC(=O)N(C)Cc1ccc2c(c1)OCCO2 | 676750 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.CC(C)C5.C34=O.N46C.N35.C67 |
COc1ccc(-c2nc(C)c(C(=O)N3CCCC3)s2)cc1OC | 238151 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc16.c18nc(C)c7s1.N14CCCC1.C47=O.CO5.O6C |
CC(OCC1CC1)C(=O)NC1CCOc2c(Cl)cccc21 | 806951 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N3C1CCOc2c(Cl)cccc21.CC4C3=O.C16CC1.O45.C56 |
O=C(NCc1ccccc1-c1ccsc1)c1ccc2[nH]nnc2c1 | 1526105 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]nnc2c1.c16ccccc17.c17ccsc1.O=C35.N34.C46 |
CCc1onc(C)c1NC(=O)Nc1ccc(C)c(N2CCOC2=O)c1 | 1329437 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][=N] | c16ccc(C)c8c1.c17onc(C)c15.N18CCOC1=O.C34=O.CC7.N35.N46 |
O=C(c1ccc(F)cc1)N1CC(c2nc(-c3ccccc3)no2)C1 | 696569 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c15ccc(F)cc1.c16nc7no1.c17ccccc1.N14CC6C1.O=C45 |
CC1CCN(C(=O)c2cc(F)ccc2Br)CC1 | 307110 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][S] | c14cc(F)ccc1Br.CC1CCN3CC1.C34=O |
N#CCCN(CCC#N)C(=O)COc1ccc2c(c1)OCO2 | 821622 | [N][#C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.N#CCC6.C7CC#N.C3(=O)C4.N367.O45 |
O=C(C1CCCC1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1 | 1881825 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][=Branch2][C][Ring1][#C] | N13CCCC6C1.c16cc5[nH]n1.C14CCCC1.C5(F)(F)F.O=C34 |
CCCC1(CNC(=O)C2CCCN(C(=O)C3CC3)C2)CCC1 | 1367958 | [C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][C][Ring2][Ring1][Ring1] | C17CCCN5C1.C19%10CCC1.CCC9.C47=O.C58=O.C18CC1.C6%10.N46 |
Cc1n[nH]c(C)c1NC(=O)CNC(C)c1c(F)cccc1Cl | 1483326 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.Cc1n[nH]c(C)c15.C2(=O)C3.C46C.N25.N34 |
CC(C)CNC(=O)c1[nH]nc(C2CC2)c1Br | 673184 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Br] | c15[nH]nc6c1Br.CC(C)C4.C35=O.C16CC1.N34 |
CCCc1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 | 1403982 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][C] | c15cc4[nH]n1.N13CCCC16.c16cccnc1.CCC5.C34=O |
COC(=O)c1ccc(NCc2nc(C3CC3)no2)cc1 | 1657369 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring1][S] | c17ccc6cc1.c18nc9no1.C47=O.C19CC1.CO4.N56.C58 |
Cc1nc(-c2cccc(CNC(=O)CCOC(C)C)c2)n[nH]1 | 1365898 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][=C][Ring1][S][=N][NH1][Ring2][Ring1][Branch1] | c18cccc7c1.Cc1nc8n[nH]1.C3(=O)CC4.C5(C)C.C67.N36.O45 |
CCn1c(SCC(=O)Nc2nc(C)no2)nc2ccccc21 | 746799 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16c7nc2ccccc21.c15nc(C)no1.C4C3=O.CC6.S47.N35 |
COC(=O)CN(C(=O)Cn1nc(C)cc1C)c1cccc(F)c1 | 1458476 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n16nc(C)cc1C.c15cccc(F)c1.C2(=O)C4.C3(=O)C6.N345.CO2 |
COC(=O)c1c(NCc2ccncc2)c2cc(Cl)ccc2[nH]c1=O | 1281401 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][Ring1][=O] | c16c5c2cc(Cl)ccc2[nH]c1=O.c17ccncc1.C36=O.CO3.N45.C47 |
Cc1ccc(NC(=O)C2(O)CCCC2)cc1S(=O)(=O)N(C)C | 1291954 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc5cc1S4(=O)=O.C16(O)CCCC1.C36=O.N4(C)C.N35 |
COc1ccc(C)cc1-c1nnn(-c2ccccc2O)c1N | 1086779 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][N] | c13ccc(C)cc15.c15nnn4c1N.c14ccccc1O.CO3 |
CCOC(CC)C(=O)Nc1ccc2oc(C)nc2c1 | 1834148 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2oc(C)nc2c1.C5(CC)C3=O.CC4.O45.N36 |
COc1ccc2c(ccn2CC(=O)NCCCc2ccco2)c1 | 1808606 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14ccc2c(ccn26)c1.c17ccco1.C6C3=O.C5CC7.CO4.N35 |
CS(=O)(=O)N1CCCC(Cc2ccc(-c3ccccc3)nn2)CC1 | 1027339 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][Ring2] | N14CCCC6CC1.c15ccc7nn1.c17ccccc1.CS4(=O)=O.C56 |
CCc1[nH]nc(-c2nn3c(-c4ccco4)nnc3s2)c1C | 1785604 | [C][C][C][NH1][N][=C][Branch2][Ring1][=Branch1][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][Ring1][=N][C][=Ring2][Ring1][C][C] | c16nn2c7nnc2s1.c15[nH]nc6c1C.c17ccco1.CC5 |
CCC(NC(=O)N1CC(C)OC(C)C1)c1cccc(Cl)c1 | 1652923 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N13CC(C)OC(C)C1.c15cccc(Cl)c1.CCC45.C23=O.N24 |
CCCNC(=O)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1 | 1854841 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring1] | N15CCC9CC1.N19CCN7C1=O.c18ccccc1.CCC6.C45=O.N46.C78 |
CCC1c2ccsc2CCN1Cc1cn(C)nc1C | 1415828 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | CCC1c2ccsc2CCN13.c14cn(C)nc1C.C34 |
CCOc1ccccc1-c1nc2cc(CO)ccn2c1N | 1070913 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][N][Ring1][Branch2][C][=Ring1][O][N] | c16nc2cc5ccn2c1N.c14ccccc16.CC3.O34.C5O |
CC(C(=O)Nc1cc(Cl)ccc1N)n1cc(Br)cn1 | 503022 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13cc(Cl)ccc1N.n14cc(Br)cn1.CC4C2=O.N23 |
O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 | 923036 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(F)ccc2[nH]1.c16cccc(O)c1.O=C35.N34.C46 |
CCCCc1nnc(NC(=O)C2(n3cnnn3)CCCCC2)s1 | 476432 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | C168CCCCC1.c17nnc5s1.n18cnnn1.CCCC7.C46=O.N45 |
O=C(CCNS(=O)(=O)c1ccccc1F)NC1CCCCC1 | 562761 | [O][=C][Branch2][Ring1][Ring2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1F.C15CCCCC1.O=C2CC3.N34.N25 |
CCOc1ccccc1NC(=O)NCc1cc2ccccn2n1 | 1524496 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c19cc2ccccn2n1.c16ccccc18.C34=O.CC5.O56.N38.N47.C79 |
O=C(CCn1nnc2ccccc2c1=O)NCC(O)c1ccco1 | 1718228 | [O][=C][Branch2][Ring1][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | n15nnc2ccccc2c1=O.O=C3CC5.c16ccco1.C4C6O.N34 |
CCNC(=O)c1ccc(-c2ccnc3c2ccn3C)nc1 | 1158022 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][N][=C][Ring1][S] | c17ccnc2c1ccn2C.c16ccc7nc1.C46=O.CC5.N45 |
COc1ccc2c(c1)CN(C(=O)c1n[nH]c3ccc(C)cc13)CC2 | 1580223 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)CN4CC2.c16n[nH]c2ccc(C)cc12.C46=O.CO5 |
COC(=O)n1cc(C(=O)c2cc(C)ccc2O)cn1 | 266406 | [C][O][C][=Branch1][C][=O][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring1][#C] | C3(=O)n1cc4cn1.c15cc(C)ccc1O.C45=O.CO3 |
CNC(=O)c1cc(OC)ccc1NC(=O)c1ccc(OC(C)C)nc1 | 931691 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c18cc6ccc17.c19ccc5nc1.C28=O.C39=O.C4(C)C.CN2.O6C.N37.O45 |
CC(c1ccccc1F)N(C)C(=O)c1cccc(NC(=O)C2CC2)c1 | 586741 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | c19ccccc1F.c18cccc6c1.CC59.N35C.C38=O.C47=O.C17CC1.N46 |
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