ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35588 | CC1(C)CC(=O)c2cnc(NCCc3ccco3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring2] | CC1(C)CC(=O)c2cnc5nc2C1.c16ccco1.C4C6.N45 |
35589 | Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc3n25.C14CCCCC1.C5CO.N34 |
35590 | Cc1cc(C(=O)N2CCc3ccccc32)c2cc(F)ccc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2cc(F)ccc2n1.N14CCc2ccccc21.C45=O |
35591 | CSc1nnnn1-c1ccc(C(=O)OCc2ccccc2F)cc1 | [C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c17ccc5cc1.c16ccccc1F.c18nnnn17.C35=O.CS8.O34.C46 |
35592 | COc1cc(OC)cc(-c2nc3c4cnn(C)c4ncn3n2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][=C][Ring2][Ring1][Branch1] | c17nc2c3cnn(C)c3ncn2n1.c15cc6cc7c1.CO5.O6C |
35593 | CCNC(=O)CSc1nc2ccccc2c(=O)n1OC | [C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][O][C] | c16nc2ccccc2c(=O)n1OC.C3(=O)C5.CC4.N34.S56 |
35595 | CCOC(=O)c1ccc(NC(=O)CC2OCCN(CC)C2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][C][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | C19OCCN8C1=O.c17ccc6cc1.C4(=O)C9.C37=O.CC5.O35.N46.C8C |
35596 | Cc1nc2c3cnn(-c4ccc(Cl)cc4)c3ncn2n1 | [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] | Cc1nc2c3cnn5c3ncn2n1.c15ccc(Cl)cc1 |
35597 | Cc1nc2c3cnn(-c4ccc(C)c(C)c4)c3ncn2n1 | [C][C][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1nc2c3cnn5c3ncn2n1.c15ccc(C)c(C)c1 |
35598 | Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n18ncc2c6ncnc21.Clc1ccc8cc1.c17cccs1.N56.C57 |
35599 | CNc1nc(-c2c(C)[nH]c3ccc(OC)cc23)cs1 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][=C][S][Ring1][P] | c16c(C)[nH]c2ccc4cc12.c15nc6cs1.CN5.O4C |
35600 | CNc1nc(-c2c(C)n(C)c3ccccc23)cs1 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][S][Ring1][S] | c15c(C)n(C)c2ccccc12.c14nc5cs1.CN4 |
35601 | CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(CC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][Branch1][#Branch1][C][C][Ring2][Ring1][Ring2][=O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | CC12CCC7(CC1=O)C2(C)C.N15CCN6CC1.c16ccccc1.C57=O |
35602 | NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][N][C][C][C][Ring1][=C] | c15sc2nc3c(c6c2c1N)CCC3.c16cccs1.NC5=O |
35603 | Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n18ncc2c6ncnc21.Clc1ccc8cc1.C17CCCO1.N56.C57 |
35604 | Clc1ccc(-n2ncc3c(N4CCOCC4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n16ncc2c5ncnc21.Clc1ccc6cc1.N15CCOCC1 |
35605 | CC(C)(C)NC(=O)CSc1nnnn1-c1ccc(O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15ccc(O)cc1.c16nnnn15.CC3(C)C.C2(=O)C4.N23.S46 |
35609 | COCC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1 | [C][O][C][C][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ncnc2c1cnn26.c16ccc(Cl)cc1.C3C4C.CO3.N45 |
35611 | COc1ccc(OC)c(-n2c(C)c3c(C)nnc(C)c3c2C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | n16c(C)c2c(C)nnc(C)c2c1C.c14ccc5c6c1.CO4.O5C |
35615 | CCN(CC)C(=O)Cn1c(S(=O)(=O)CC)nc2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | n16c(S(=O)(=O)CC)nc2ccccc21.C3(=O)C6.N345.CC4.C5C |
35616 | CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | c14ncnc2c1cnn25.CC1CCCN4C1.c15ccccc1 |
35617 | COc1ccc2c(c1)CN(c1ccc(F)cc1)CO2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][Ring1][=C] | c13ccc2c(c1)CN4CO2.c14ccc(F)cc1.CO3 |
35618 | O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1 | [O][=C][Branch2][Ring1][N][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][C][=C][C][=C][O][Ring1][Branch1] | c14ncc2c(n1)CC6CC2=O.c16ccco1.c15ccco1.O=C35.N34 |
35619 | O=C1CCCCC1Sc1ncnc2c1oc1ccccc12 | [O][=C][C][C][C][C][C][Ring1][=Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c13ncnc2c1oc1ccccc12.O=C1CCCCC14.S34 |
35620 | Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | [C][C][=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][#Branch1] | N14CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1cccc4c1 |
35621 | Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C | [C][N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c4nc2c1c(=O)[nH]c(=O)n2C.c15ccco1.N34.C35 |
35622 | Cc1nnc(SCC2=CC(=O)Nc3ccccc3N2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][S][Ring2][Ring1][Ring1] | C4C1=CC(=O)Nc2ccccc2N1.Cc1nnc5s1.S45 |
35623 | CCN(CC)C(=O)Cn1c(=O)n(C)c2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16c(=O)n(C)c2ccccc21.C3(=O)C6.N345.CC4.C5C |
35624 | COC(=O)C(C)NC(=O)Nc1ccc(OC(F)(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c17ccc5cc1.C2(=O)C6C.O5C(F)(F)F.C34=O.CO2.N36.N47 |
35625 | CCc1nnc2c3cnn(-c4ccc(F)cc4)c3ncn12 | [C][C][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] | c15nnc2c3cnn6c3ncn12.c16ccc(F)cc1.CC5 |
35626 | Cc1noc(C)c1-c1ccc(C(=O)Nc2ccccc2)s1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | Cc1noc(C)c16.c16ccc5s1.c14ccccc1.C35=O.N34 |
35628 | COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)cc1 | [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][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C16C(=O)NCCN13.c15ccc(Cl)cc1.C2(=O)C6.C34=O.CO2.N45 |
35629 | CCOC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] | c18ccc(O)cc1O.c17ccc6cc1.C5C8=O.C37=O.CC4.O34.O56 |
35630 | CC1(C)CC(=O)c2cnc(NC(=O)c3ccc(F)cc3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.c16ccc(F)cc1.C46=O.N45 |
35632 | Cc1cc(NC(=O)c2ccnc(C(C)(C)C)c2)no1 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][C] | c15ccnc6c1.Cc1cc4no1.C6(C)(C)C.C35=O.N34 |
35633 | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCc2occc21 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | N4C1CCCc2occc21.c15ccc(Cl)c(Cl)c1.O=C34.N35 |
35634 | Cc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N] | C15(C)Cc2ccccc2C(=O)O1.Cc1ccccc14.C35=O.N34 |
35635 | Clc1ccc(-n2ncc3c2ncn2cnnc32)cc1 | [Cl][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][=C][Ring2][Ring1][C] | n14ncc2c1ncn1cnnc21.Clc1ccc4cc1 |
35636 | CCc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 | [C][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][=C][Ring2][Ring1][#Branch1] | N14CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.c15ccc4cc1.CC5 |
35637 | N#Cc1nc(-c2cccc3ccccc23)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring1][#C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | c16cccc2ccccc12.N#Cc1nc6oc14.N14CCC5CC1.C5(N)=O |
35638 | Cc1ccc(N2C(=O)CCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][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][=C][Ring2][Ring1][#Branch1] | Cc1ccc(N2C(=O)CCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 |
35639 | N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1nc6oc14.c15ccccc1.c16ccco1.C3C5.N34 |
35640 | CC1(C)c2ccccc2N2CC(=O)NC21C=Cc1ccco1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=C][O][Ring1][Branch1] | CC1(C)c2ccccc2N2CC(=O)NC21C=3.C=3c1ccco1 |
35641 | Cc1nnc(SCSc2nc3ccccc3o2)s1 | [C][C][=N][N][=C][Branch1][P][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring1][P] | c15nc2ccccc2o1.Cc1nnc4s1.S4CS5 |
35643 | CCc1nnc2c3cnn(-c4ccc(C)c(Cl)c4)c3ncn12 | [C][C][C][=N][N][=C][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][N][=C][N][Ring2][Ring1][Ring2][Ring1][P] | c15nnc2c3cnn6c3ncn12.c16ccc(C)c(Cl)c1.CC5 |
35644 | Cn1c(=O)c2c(-c3ccccc3)n(N3CCOCC3)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][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c4n(N3CCOCC3)cc2n(C)c1=O.c14ccccc1 |
35645 | COc1cccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c12 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][N][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2[nH]c3c6ncnc3c12.N16CC(C)OC(C)C1.CO5 |
35646 | Cn1nc(-c2ccc(C(N)=O)cc2)c2ccccc2c1=O | [C][N][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1nc4c2ccccc2c1=O.c14ccc3cc1.C3(N)=O |
35647 | COC(=O)C(C)NC(=O)Nc1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)C5C.C34=O.CO2.N35.N46 |
35648 | COC(=O)C(NC(=O)Nc1ccc(Cl)cc1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccc(Cl)cc1.C34=O.CO2.N35.N46 |
35649 | Cn1ncc2c1ncn1nc(COc3ccc4ccccc4c3)nc21 | [C][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cn1ncc2c1ncn1nc7nc21.c16ccc2ccccc2c1.C57.O56 |
35650 | COc1ccccc1Nc1ncc(C(C)=O)c(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=N][Ring1][#Branch2] | c13ncc5c(C)n1.c12ccccc14.C5(C)=O.CO2.N34 |
35651 | COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 | [C][O][C][=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][#Branch1] | N15CC(C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C.c14cccc5c1.CO4 |
35652 | O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1 | [O][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c16cccc5c1.c14ccc6o1.N13CCOCC1.C5(F)(F)F.O=C34 |
35653 | Cc1ccc(-n2ncc3c2ncn2nc(C)nc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][C][C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | n14ncc2c1ncn1nc(C)nc21.Cc1ccc4c(C)c1 |
35654 | COc1ccccc1C(=O)NC1CC(C)(C)Cc2occc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][O] | N3C1CC(C)(C)Cc2occc21.c14ccccc15.C35=O.CO4 |
35655 | c1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)cc1 | [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][S][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1nc6nc21.c1ccc5cc1.c16cccs1 |
35657 | Cc1ccc(-n2nnnc2SCC(=O)N2CCOCC2)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][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.n15nnnc16.N13CCOCC1.C4C3=O.S46 |
35658 | O=c1c2ccccc2nc(COc2ccccc2)n1O | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][O] | O=c1c2ccccc2nc5n1O.c14ccccc1.C35.O34 |
35659 | Cn1ncc2c1ncn1nc(-c3ccc(Br)cc3)nc21 | [C][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring1][S][Ring1][N] | Cn1ncc2c1ncn1nc4nc21.c14ccc(Br)cc1 |
35660 | COn1c(SCc2cccnc2)nc2ccccc2c1=O | [C][O][N][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | COn1c5nc2ccccc2c1=O.c14cccnc1.S35.C34 |
35661 | CC(=O)Nc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c19nc2ccccc2[nH]1.c17ccc8cc1.CC4=O.C58=O.C6C9.N47.N56 |
35663 | O=C(N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN5CC1.c15cccc(Cl)c1.N13CCOCC1.O=C34 |
35664 | Cc1cc(C)n(C(=O)CSc2nc3ccccc3s2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)C4)n1.c15nc2ccccc2s1.S45 |
35665 | COc1ccc(CC(C#N)(CO)c2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c15nc2ccccc2[nH]1.c14ccc6cc1.C6C5(C#N)CO.CO4 |
35666 | COC(=O)c1[nH]c2ccccc2c1NC(=O)c1cccc(C)c1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16[nH]c2ccccc2c15.c17cccc(C)c1.C36=O.C47=O.CO3.N45 |
35667 | CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccccn1 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c16ccccn1.CC3C2=O.O34.N25.C56 |
35669 | CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)C1c1ccc(F)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C15C(=O)C(=O)N6C17.c17ccc(F)cc1.c16ccccc1.C35=O.CC4.O34 |
35670 | Cc1csc2c(=O)n(Cc3ccccc3)cnc12 | [C][C][=C][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring1][P][=Ring1][=C] | Cc1csc2c(=O)n4cnc12.c15ccccc1.C45 |
35673 | O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCO | [O][=C][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][O] | O=c1c2[nH]c3ccc(Cl)cc3c2ncn14.C4CO |
35674 | N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1 | [N][#C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1ccc6nc15.c14cccnc1.c16cccs1.S35.C34 |
35676 | CC(C)(CO)Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14nc5nc6n1.N15CCOCC1.N16CCOCC1.CC3(C)CO.N34 |
35677 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c18[nH]c2ccc6cc2c17.c19cccs1.C38=O.C49=O.CC5.O35.O6C.N47 |
35678 | Cc1cccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)CCC4)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][P][S][C][=Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | n15c(=O)c2c3c(sc2n2c(C)nnc12)CCC3.Cc1cccc5c1 |
35679 | CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)Oc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19[nH]c2ccc(F)cc2c18.c17ccccc1.C39=O.C45=O.CC6.O36.N58.O47 |
35680 | COc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3 | [C][O][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] | c14nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3.CO4 |
35682 | N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N | [N][#C][C][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][N] | N#Cc1c(C#N)c4n3c1N.c14ccccc1.c13ccccc1 |
35683 | CNC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16nn(C)c(=O)c2ccccc12.c15ccc6cc1.C45=O.CN4 |
35684 | Cc1cc(C)nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][#Branch1] | c16ncc2c(n1)CCCC2=O.Cc1cc(C)nc7n1.C5C4=O.S57.N46 |
35685 | CC(C(=O)c1ccccc1)N(C)c1nc2nonc2nc1N | [C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N] | c14nc2nonc2nc1N.c15ccccc1.CC3C5=O.N34C |
35686 | CC(=O)Nc1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c19nc2ccccc2[nH]1.c17cccc8c1.CC4=O.C58=O.C6C9.N47.N56 |
35687 | COc1cccc(-n2nc3cc(C)c(N)cc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][N][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N][Ring1][O][=C][Ring1][P] | n15nc2cc(C)c(N)cc2n1.c14cccc5c1.CO4 |
35688 | CCOC(=O)C1C2C=CC3(CN(c4ccc(CC)cc4)C(=O)C13)O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][=C][O][Ring2][Ring1][C] | C17C2C=CC3(CN9C(=O)C13)O2.c19ccc8cc1.C57=O.CC6.O56.C8C |
35689 | COc1ccc(C2CC(=O)c3cnc(N)nc3C2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C16CC(=O)c2cnc(N)nc2C1.c14ccc6c5c1.CO4.O5C |
35690 | CCN1CCOC(CC(=O)Nc2cccc(Cl)c2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][P][=O] | N15CCOC6C1=O.c14cccc(Cl)c1.C6C3=O.CC5.N34 |
35692 | CCC(C)C(NC(=O)N1CCCCC1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.N14CCCCC1.C34=O.N35.O2C |
35693 | CCOC(=O)c1ccc2c(=O)n(CC)c(=O)[nH]c2c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=C][Ring1][=C] | c15ccc2c(=O)n6c(=O)[nH]c2c1.C35=O.CC4.O34.C6C |
35694 | CCN1CCOC(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O] | N15CCOC6C1=O.c14cc(Cl)cc(Cl)c1.C6C3=O.CC5.N34 |
35695 | Oc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 | [O][C][=C][C][=C][C][Branch2][Ring1][=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][=C][Ring2][Ring1][Branch2] | c17nc2c3cnn6c3ncn2n1.Oc1cccc7c1.c16ccccc1 |
35696 | N#Cc1sc2nc(-c3ccncc3)cc(C(F)(F)F)c2c1N | [N][#C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Ring2][Ring1][Ring1][N] | N#Cc1sc2nc5cc4c2c1N.c15ccncc1.C4(F)(F)F |
35697 | CCC(=O)C(C#N)C(c1ccco1)c1ccccc1OC | [C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | CCC(=O)C(C#N)C34.c14ccccc12.c13ccco1.O2C |
35698 | Cc1cccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 | [C][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] | N14CCCn2c1nc1c2c(=O)n(C)c(=O)n1C.Cc1cccc4c1 |
35700 | c1ccc(-n2ncc3c2ncn2c(-c4cccs4)nnc32)cc1 | [C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1c6nnc21.c1ccc5cc1.c16cccs1 |
35702 | COc1cc(OC)nc(NC2OC(=O)c3ccccc32)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][C][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | N6C1OC(=O)c2ccccc21.c14cc5nc6n1.CO4.O5C |
35703 | CCOC(=O)c1cc(C)sc1NC(=O)c1cccc(C)c1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16cc(C)sc15.c17cccc(C)c1.C26=O.C37=O.CC4.O24.N35 |
35704 | CCc1cc(-c2nc(N)ncc2-c2cscn2)c(O)cc1OC | [C][C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][S][C][=N][Ring1][Branch1][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc5c(O)cc13.c15nc(N)ncc16.c16cscn1.CC4.O3C |
35705 | COc1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc6cc1.c17ccc(Cl)cn1.C4C3=O.CO5.O46.N37 |
35706 | O=C(Nc1ccc(Br)cc1)C1COc2ccccc2O1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14ccc(Br)cc1.O=C35.N34 |
35707 | CC(NC(=O)c1cccs1)c1nc2ccccc2[nH]1 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15cccs1.CC46.C35=O.N34 |
35708 | CC(=O)Oc1ccccc1C1OC(=O)c2ccccc2N1C(C)=O | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][Branch1][C][C][=O] | C16OC(=O)c2ccccc2N14.c15ccccc16.CC3=O.C4(C)=O.O35 |
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