ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35477 | CCOC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12 | [C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][NH1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][Ring1][Branch2] | c18c9[nH]c2cccc7c12.C35=O.C49=O.CC6.O36.N58.O4C.O7C |
35478 | Oc1ccccc1-c1nnc2c3cnn(-c4ccc(F)cc4)c3ncn12 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c16nnc2c3cnn5c3ncn12.Oc1ccccc16.c15ccc(F)cc1 |
35479 | Cc1nc2c3cnn(-c4ccc(F)cc4)c3ncn2n1 | [C][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | Cc1nc2c3cnn5c3ncn2n1.c15ccc(F)cc1 |
35480 | O=C(Nc1ncnc2sc3c(c12)CCC3)c1cccs1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15ncnc2sc3c(c12)CCC3.c16cccs1.O=C46.N45 |
35481 | CCOc1ccccc1OCC(=O)c1ccc(O)cc1O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c16ccc(O)cc1O.c14ccccc15.C3C6=O.CC2.O24.O35 |
35482 | COC(=O)CC1C(=O)NCCN1C(=O)Nc1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C16C(=O)NCCN13.c15cccc(Cl)c1.C2(=O)C6.C34=O.CO2.N45 |
35483 | COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17C(=O)NC2CCCCC2N14.c16ccccc1.C3(=O)C7.C45=O.CO3.N56 |
35484 | Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][N][C][C][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | N14CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1cc4cc(C)c1 |
35485 | Cc1nc2c3cnn(-c4ccccc4)c3ncn2n1 | [C][C][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring1][#C][N][=Ring2][Ring1][C] | Cc1nc2c3cnn5c3ncn2n1.c15ccccc1 |
35486 | CC(C)COC(=O)N1CCCC1C(=O)Nc1nccs1 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N13CCCC17.c16nccs1.CC(C)C5.C23=O.C47=O.O25.N46 |
35487 | O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccn1 | [O][=C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C3CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21.c13ccccn1 |
35488 | COc1ccccc1OCC(=O)c1ccc(O)cc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c15ccc(O)cc1O.c13ccccc14.C2C5=O.CO3.O24 |
35489 | CSc1nnc2c3cnn(-c4ccc(C)cc4C)c3ncn12 | [C][S][C][=N][N][=C][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][N][=C][N][Ring2][Ring1][Ring2][Ring1][P] | c16nnc2c3cnn5c3ncn12.c15ccc(C)cc1C.CS6 |
35491 | COc1cccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | N15CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.c14cccc5c1.CO4 |
35492 | Nc1nc(Nc2ccc(F)cc2)nc(C(F)(F)F)n1 | [N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Nc1nc3nc5n1.c14ccc(F)cc1.C5(F)(F)F.N34 |
35493 | CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c14oc5nc1C#N.c15ccco1 |
35494 | CC(C)S(=O)(=O)c1nnc(CCNC(=O)OC(C)(C)C)o1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#C] | CC(C)S(=O)(=O)c1nnc6o1.C4(C)(C)C.C6C5.C23=O.N35.O24 |
35495 | N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc5oc13.N13CCC4CC1.c16ccccc1.C4(N)=O.C56 |
35496 | COn1c(SC(C)C#N)nc2ccccc2c1=O | [C][O][N][C][Branch1][Branch2][S][C][Branch1][C][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | COn1c4nc2ccccc2c1=O.C3(C)C#N.S34 |
35497 | Fc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Fc1ccc5cc1.c16ccncc1 |
35498 | O=C1COc2ccc(OCc3ccc(F)cc3)cc21 | [O][=C][C][O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][Ring2][Ring1][C] | O=C1COc2ccc5cc21.c16ccc(F)cc1.O45.C46 |
35499 | COC(=O)C(C)NC(=O)Nc1ccc2c(c1)OCO2 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C3(=O)C6C.C45=O.CO3.N46.N57 |
35501 | Cn1ncc2c1ncn1nc(-c3ccc(Cl)cc3)nc21 | [C][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N] | Cn1ncc2c1ncn1nc4nc21.c14ccc(Cl)cc1 |
35502 | CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | [C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.C5CO.CC3.N34 |
35503 | CCc1nc(NCC2CCCO2)c2oc3ccccc3c2n1 | [C][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | c17nc5c2oc3ccccc3c2n1.C16CCCO1.CC7.N45.C46 |
35504 | Cn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2ccccc2n3c1=O.c14ccccc1Cl.C34 |
35505 | Cc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12 | [C][C][=C][C][=C][C][NH1][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1cccc2[nH]c3c5ncnc3c12.N15CCC6CC1.C6(N)=O |
35506 | NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2c(=O)c6coc2c1.c16ccc(Cl)cc1.NC(=O)C4.O45 |
35507 | Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)c2c6n4cc2n(C)c1=O.c16ccccc1.c15ccccn1.C45 |
35508 | Cc1ccc2c(c1)[nH]c1c(N3CCCC3)ncnc12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][#C] | Cc1ccc2c(c1)[nH]c1c4ncnc12.N14CCCC1 |
35509 | CCC(CC)C(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][=O] | c14ncc2c(n1)CC5CC2=O.CCC(CC)C3=O.c15ccco1.N34 |
35510 | CCn1c(=O)[nH]c2cc(C(=O)NCCC(C)C)ccc2c1=O | [C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] | n16c(=O)[nH]c2cc5ccc2c1=O.C4CC(C)C.C35=O.CC6.N34 |
35511 | Clc1cccc(-n2ncc3c2ncn2nc(-c4cccnc4)nc32)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Clc1cccc5c1.c16cccnc1 |
35512 | CCOc1ccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c2c1 | [C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2[nH]c3c7ncnc3c2c1.N17CCC8CC1.C8(N)=O.CC5.O56 |
35513 | COc1cccc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | N15CCCn2c1nc1c2c(=O)[nH]c(=O)n1C.c14cccc5c1.CO4 |
35516 | COc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N15CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.c14ccc5cc1.CO4 |
35517 | c1coc(CNc2ncnc3c2[nH]c2ccccc23)c1 | [C][=C][O][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c15ncnc2c1[nH]c1ccccc12.c1coc6c1.C46.N45 |
35518 | CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][O][Ring1][#C] | c14ccc2c(c1)CN5CO2.c15cc(C)ccc1C.CC3=O.N34 |
35519 | CSc1nnc(-c2cccc(NC(=O)c3ccccc3)c2)n1C | [C][S][C][=N][N][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N][Ring2][Ring1][Ring2][C] | c17nnc8n1C.c18cccc5c1.c16ccccc1.C46=O.CS7.N45 |
35520 | CCn1c(SC(C)C)nc2cc(C(=O)OC)ccc2c1=O | [C][C][N][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O] | n16c7nc2cc5ccc2c1=O.C4(C)C.C35=O.CC6.S47.O3C |
35521 | O=C(CN1C(=O)COc2ccccc21)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C3CN1C(=O)COc2ccccc21.c14ccc(F)cc1.N34 |
35522 | Cn1c(=O)c2c(nc(Sc3ccc(N)cc3)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Ring1][=N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(nc4n2C)n(C)c1=O.c15ccc(N)cc1.S45 |
35523 | Cc1coc2c1C(NC(=O)NC1CCCCC1)CCC2 | [C][C][=C][O][C][=C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][S] | Cc1coc2c1C(N3)CCC2.C15CCCCC1.C34=O.N45 |
35524 | Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][N][Ring1][=N][C][C][O][C][=C][Ring2][Ring1][=Branch1] | c15c2c(=O)n(C)c(=O)n(C)c2cn14.Cc1ccc5cc1.C4CO |
35525 | CCc1ccc(NC(=O)NC(C(=O)OC)C(C)C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c17ccc6cc1.C5(C2=O)C(C)C.C34=O.CC7.N36.N45.O2C |
35526 | COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c18csc2c1CCCC2.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
35527 | Cc1ccc(-n2nnnc2SCC(=O)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.n15nnnc16.N13CCCCC1.C4C3=O.S46 |
35528 | CC1CN(c2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1 | [C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Ring2][Ring1][=Branch1] | CC1CN4c2nc3c(c(=O)[nH]c(=O)n3C)n2C1.c14ccccc1 |
35529 | COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O][Ring1][#C] | C16C2C=CC3(CN7C(=O)C13)O2.C17CCCC1.C56=O.CO5 |
35530 | Cc1nc2c([nH]c3ccc(Br)cc32)s1 | [C][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][S][Ring1][=N] | Cc1nc2c([nH]c3ccc(Br)cc32)s1 |
35531 | Cc1cc(C(=O)N2c3ccccc3CC2C)c2cc(F)ccc2n1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2cc(F)ccc2n1.N14c2ccccc2CC1C.C45=O |
35533 | Fc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1 | [F][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Fc1ccc2[nH]c3c6ncnc3c2c1.c17ccco1.N56.C57 |
35534 | Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1 | [Cl][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Clc1ccc2[nH]c3c6ncnc3c2c1.C17CCCO1.N56.C57 |
35535 | COc1cc2[nH]c3c(N4CC(C)CC(C)C4)ncnc3c2cc1OC | [C][O][C][=C][C][NH1][C][=C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][N][=C][N][=C][Ring1][=C][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc2[nH]c3c7ncnc3c2cc16.N17CC(C)CC(C)C1.CO5.O6C |
35536 | Cc1ccc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c15ncc2c(n1)CC(C)(C)CC2=O.Cc1ccc6cc1.C46=O.N45 |
35537 | CC(=O)c1ccc(NC(=O)c2ccc(=O)oc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][S] | c15ccc4cc1.c16ccc(=O)oc1.CC5=O.C36=O.N34 |
35538 | CCC(C)C(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c16ccc(S(N)(=O)=O)cc1.CCC(C)C5C2=O.C34=O.N35.N46.O2C |
35539 | Cc1cc(C(=O)N2CCC(C)CC2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc4c2cc(F)ccc2n1.N13CCC(C)CC1.C34=O |
35540 | Cc1cc(C)cc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][N][C][C][Branch1][C][O][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | N14CC(O)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1cc4cc(C)c1 |
35543 | CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1 | [C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.c14ccccc1.C6C3.CN5.O34 |
35545 | Cn1c(=O)c2c(-c3ccccc3)n(CCO)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][=C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c5n4cc2n(C)c1=O.c15ccccc1.C4CO |
35546 | O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccco1 | [O][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1O.O=C2CC56.c15ccccc1.c14ccco1.N23.C34 |
35547 | CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | [C][C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.CCC3C.C5CO.N34 |
35548 | N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N#Cc1nc5oc13.N13CCN4CC1.c14ccccc1.c15ccco1 |
35549 | CCC(c1ccccc1)c1nnc(NC(C)=O)s1 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2] | c15ccccc1.c14nnc3s1.CCC45.C2(C)=O.N23 |
35550 | Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.Cc1ccc5c(C)c1.c16ccco1 |
35551 | Cc1ccc(NC(=O)C2CC(=O)n3cnnc3N2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | C16CC(=O)n2cnnc2N1.Cc1ccc5cc1.C46=O.N45 |
35552 | COC(=O)C(Cc1ccccc1)NC(=O)N1CC(C)OC(C)C1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N14CC(C)OC(C)C1.C2(=O)C5C6.c16ccccc1.C34=O.CO2.N35 |
35553 | Fc1ccccc1-c1nnc2c3cnn(-c4ccccc4)c3ncn12 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2c3cnn5c3ncn12.Fc1ccccc16.c15ccccc1 |
35554 | COC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(N)(=O)=O)cc1.C2(=O)C5CC(C)C.C34=O.CO2.N35.N46 |
35555 | CC(C)Nc1nc2nonc2nc1Nc1ccccc1 | [C][C][Branch1][C][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2nonc2nc15.c16ccccc1.CC3C.N34.N56 |
35556 | Cc1ccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C] | n15ncc2c1ncn1c6nnc21.Cc1ccc5cc1C.c16ccco1 |
35557 | CC1(C(=O)Nc2ccccc2)Cc2ccccc2C(=O)O1 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | CC15Cc2ccccc2C(=O)O1.c14ccccc1.C35=O.N34 |
35559 | Cc1cccn2cc(-c3cccc(S(=O)(=O)N(C)C)c3)nc12 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccn2cc5nc12.c15cccc(S4(=O)=O)c1.N4(C)C |
35560 | Cc1cc(C)n2c(-c3ccccc3)c(C#N)c(C#N)c2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2c4c(C#N)c(C#N)c2n1.c14ccccc1 |
35561 | O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | O=S4(=O)c1cccc5c1.c15cn2ccccc2n1.N14CCCCC1 |
35562 | COc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][C][=C][Ring2][Ring1][C] | C4(=O)n1nc(C#N)c(C#N)c1N.c13ccc4cc1.CO3 |
35563 | CCC1CCc2c(C(=O)Nc3nnc(C)s3)csc2C1 | [C][C][C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][C][=Ring1][=C][C][Ring2][Ring1][C] | C17CCc2c6csc2C1.c15nnc(C)s1.C46=O.CC7.N45 |
35565 | Cc1coc2c1C(NC(=O)Nc1ccc(Cl)cc1)CCC2 | [C][C][=C][O][C][=C][Ring1][Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | Cc1coc2c1C(N3)CCC2.c15ccc(Cl)cc1.C34=O.N45 |
35566 | OCC(O)CSc1nc(-c2ccccc2)nc2c1CCC2 | [O][C][C][Branch1][C][O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c14nc5nc2c1CCC2.c15ccccc1.OCC(O)C3.S34 |
35567 | CCc1nc2c3cnn(-c4ccc(Cl)cc4)c3ncn2n1 | [C][C][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c15nc2c3cnn6c3ncn2n1.c16ccc(Cl)cc1.CC5 |
35568 | COc1cccc(N2COc3ccc(NC(C)=O)cc3C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][Ring2] | N16COc2ccc7cc2C1.c15cccc6c1.C4(C)=O.CO5.N47 |
35569 | CCOC(=O)C1C2C=CC3(CN(C(C)C)C(=O)C13)O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][=N][Ring1][=Branch2][O][Ring1][=N] | C16C2C=CC3(CN7C(=O)C13)O2.C46=O.C7(C)C.CC5.O45 |
35571 | Cn1ncc2c1ncn1nc(-c3ccc(F)cc3)nc21 | [C][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N] | Cn1ncc2c1ncn1nc4nc21.c14ccc(F)cc1 |
35572 | Cc1ccc(-n2ncc3c2ncn2cnnc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | n14ncc2c1ncn1cnnc21.Cc1ccc4c(C)c1 |
35573 | CN(C)S(=O)(=O)c1cccc(-c2cn3ccccc3n2)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C] | S4(=O)(=O)c1cccc5c1.c15cn2ccccc2n1.CN4C |
35574 | Cc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n13cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccccc14.C34 |
35575 | Fc1ccc2[nH]c3c(NCCc4ccccc4F)ncnc3c2c1 | [F][C][=C][C][=C][NH1][C][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][N][=C][Ring1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Fc1ccc2[nH]c3c6ncnc3c2c1.c17ccccc1F.C5C7.N56 |
35576 | COc1ccccc1-c1nc(C#N)c(NCc2cccnc2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C] | c17nc(C#N)c5o1.c13ccccc17.c16cccnc1.CO3.N45.C46 |
35577 | Cc1ccc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cn2c1 | [C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][=C][N][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccc2nc5cn2c1.c15cccc(S4(=O)=O)c1.N4(C)C |
35578 | Cc1nc2ccc(F)cc2cc1C(=O)N1CCc2ccccc2C1 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | Cc1nc2ccc(F)cc2cc14.N13CCc2ccccc2C1.C34=O |
35579 | Cc1c(O)ccc(C(=O)Cc2nc3ccccc3s2)c1O | [C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][O] | Cc1c(O)ccc4c1O.c15nc2ccccc2s1.C4(=O)C5 |
35580 | COc1cccc2c(C)nc(Nc3ncc4c(n3)CCCC4=O)nc12 | [C][O][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | c15cccc2c(C)nc6nc12.c17ncc2c(n1)CCCC2=O.CO5.N67 |
35581 | COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=Branch1] | c16ncc2c(n1)CC(C)(C)CC2=O.c15cccc7c1.C47=O.CO5.N46 |
35582 | Oc1ccccc1-c1nnc2c3cnn(-c4ccccc4)c3ncn12 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2c3cnn5c3ncn12.Oc1ccccc16.c15ccccc1 |
35583 | Oc1ccc(-c2nnc3c4cnn(-c5ccccc5)c4ncn23)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c17nnc2c3cnn6c3ncn12.Oc1ccc7cc1.c16ccccc1 |
35584 | Cc1cc(=O)oc(C)c1C(=O)N(C)CCc1ccccn1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc(=O)oc(C)c14.c15ccccn1.C24=O.N23C.C3C5 |
35585 | COc1ccccc1-c1n[nH]c(Nc2nc(C)cc(C)n2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring1][=C] | c15nc(C)cc(C)n1.c13ccccc16.c16n[nH]c4n1.CO3.N45 |
35586 | Clc1cccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1nc6nc21.Clc1cccc5c1.c16ccco1 |
35587 | Cc1ccc2c(C(=O)CNc3nc(C)c(C)s3)c(C)[nH]c2c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Branch1][C][C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2c6c(C)[nH]c2c1.c15nc(C)c(C)s1.C6(=O)C4.N45 |
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