ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
38565 | Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | Cn1nnc2cc6ccc21.c15cccnc1.C46=O.N45 |
38567 | COC(=O)COc1cccc(NC(=O)c2cccs2)c1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.c18cccs1.C3(=O)C5.C48=O.CO3.O56.N47 |
38568 | Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)C2CC2)c1 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c8c1.c16ccccc1.C3(=O)C5.C49=O.C19CC1.N37.O56.N48 |
38569 | Cc1nnc(SCc2ccc3c(c2)OCO3)s1 | [C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][S] | c15ccc2c(c1)OCO2.Cc1nnc6s1.S46.C45 |
38570 | CS(=O)(=O)n1nc(-c2ccco2)nc1SCc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CS(=O)(=O)n1nc6nc15.c14ccccc1.c16ccco1.S35.C34 |
38571 | Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c17ccc(F)cc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
38572 | Cc1cc(C)nc(SC(C)C(=O)Nc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccccc1.C4(C)C3=O.S46.N35 |
38573 | CCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | c16c[nH]c(=O)[nH]c1=O.c15ccc7cc1.CCC3=O.C47=O.O35.N46 |
38574 | O=C(Nc1nncs1)C1(c2ccccc2)CCCC1 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C156CCCC1.c16ccccc1.c14nncs1.O=C35.N34 |
38576 | CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)nnn3C)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | c18ccc2c(c1)nnn2C.N15CCN6CC1.C45=O.C68=O.CC7.O47 |
38577 | Cc1cnc(NC(=O)CSc2nnnn2-c2ccccc2)s1 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | Cc1cnc5s1.c17nnnn16.c16ccccc1.C3(=O)C4.N35.S47 |
38578 | Cc1ccc(S(=O)(=O)NC(C)C(=O)NCc2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S6(=O)=O)cc1.C4(C)C3=O.c17ccco1.N46.N35.C57 |
38579 | O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccco2)c1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c16cccc7c1.c18cccs1.c15ccco1.O=C3C8.C47=O.N36.N45 |
38580 | O=C(Nc1cccnc1)c1ccc(NC(=O)c2ccco2)cc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c15cccnc1.c17ccco1.O=C38.C47=O.N35.N46 |
38581 | COc1ccc(S(=O)(=O)Nc2ccccn2)c(C)c1C | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C] | c13ccc(S4(=O)=O)c(C)c1C.c15ccccn1.CO3.N45 |
38582 | COc1ccc(C(C)C)cc1S(=O)(=O)n1nc(C)cc1C | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c12ccc3cc1S(=O)(=O)n1nc(C)cc1C.C3(C)C.CO2 |
38583 | Cn1nnc2cc(C(=O)Nc3nncs3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | Cn1nnc2cc6ccc21.c15nncs1.C46=O.N45 |
38584 | O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccco1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c15ccc6cc1.c17ccco1.O=C37.C48=O.C18CC1.N35.N46 |
38585 | Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(N)c3)cc2)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=Branch2] | Nc1cccc8c1.c16ccc7cc1.c19cccc(N)c1.C48=O.C59=O.N46.N57 |
38586 | CCOC(=O)N1CCC(Nc2nc(OC)nc(OC)n2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][C][Ring1][P] | c18nc6nc7n1.N14CCC9CC1.C34=O.CC5.O35.N89.O6C.O7C |
38587 | CC(C)(C)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][C][Ring1][#C][=O] | c16cc2c(n7c1=O)CCCC2=O.c17ccccc1.CC5(C)C.C46=O.N45 |
38589 | CC(Oc1ccccc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14ccccc1.CC3C2=O.O34.N25 |
38590 | COC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c16cn7nc18.c17ccccc1.c18cccs1.C3(=O)C5.C46=O.CO3.N45 |
38592 | Cc1ccc(C)c(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16c[nH]c(=O)[nH]c1=O.C4C3=O.O45.N36 |
38593 | NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(S6(=O)=O)cc1.c17ccccc1.NC(=O)C3.O34.N56.C57 |
38594 | CC(=O)c1c(C)nn(C(=O)N(C)c2ccccc2)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C] | c15c(C)nn(C3=O)c1C.c14ccccc1.CC5=O.N34C |
38595 | CN(C)S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | CN(C)S(=O)(=O)N1CCN3CC1.c14ccco1.C34=O |
38598 | Cc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][O][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.c16nn5cc14.c15ccccc1.C4O |
38599 | CCCC(=O)Nc1ccc(OCC(=O)OC)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N] | c16ccc5cc1.CCCC3=O.C4C2=O.N36.O45.O2C |
38600 | COc1ccc(C2(C(=O)NCc3ccco3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.C179CCOCC1.c18ccco1.C47=O.CO5.N46.C68 |
38602 | COc1ccc(NC(=O)Nc2ccc3nc(C)sc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc2nc(C)sc2c1.c16ccc7cc1.C45=O.CO6.N47.N58 |
38603 | Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=N][O][Ring2][Ring1][Ring1] | Cc1cc5no1.C167CCCC1.c17ccccc1.C46=O.N45 |
38604 | CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.C6CC3=O.N13CCCC1.CC(C)C4.N45 |
38605 | Cc1ccc(C)c(OCC(=O)Nc2ccc(O)cc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c5c1.c16ccc(O)cc1.C4C3=O.O45.N36 |
38606 | CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | CC1Cc2ccccc2N13.c14ccc2c(c1)nnn2C.C34=O |
38607 | CC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][N][Branch1][C][C][C][=Ring1][S] | c15nc2ccccc2n1C.c14cc5n(C)c1.CC4=O |
38608 | COc1ccc(C2(C(=O)N3CCCC3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.C167CCOCC1.N14CCCC1.C46=O.CO5 |
38609 | CCCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1 | [C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][N][Branch1][C][C][C][=Ring1][S] | c15nc2ccccc2n1C.c14cc5n(C)c1.CCCC4=O |
38610 | O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccncc1.N13CCCCC1.O=C34 |
38611 | O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccncc1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cn6nc17.c16ccccc1.c17ccncc1.c14nccs1.O=C35.N34 |
38612 | NC(=O)COc1ccc(NC(=O)c2cccnc2)cc1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cccnc1.NC(=O)C4.C37=O.O45.N36 |
38613 | Cc1ccc(C)c(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c7c1.c18cccnc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
38614 | O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.N13CCCCC1.c16cccs1.O=C34 |
38615 | CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21.CC3.O34 |
38616 | O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccncc1.N13CCOCC1.O=C34 |
38617 | Cc1nc2ccc(C(=O)Nc3cccnc3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2ccc6cc2s1.c15cccnc1.C46=O.N45 |
38618 | O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cc2cc(Cl)ccc2oc1=O.N13CCOCC1.O=C34 |
38620 | CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc2c(c1)OCO2.c16ccc8cc1.CCC4=O.C58=O.O46.N57 |
38621 | Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N14CCN5CC1.N16CCOCC1.C47=O.C56=O |
38622 | CC(C)CNC(=O)c1cccc(NC(=O)C(C)Oc2ccccc2)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c19cccc8c1.c16ccccc1.C4(=O)C5C.CC(C)C7.C39=O.N37.N48.O56 |
38623 | COc1ccc(F)cc1S(=O)(=O)N1CCc2ccccc2C1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | c13ccc(F)cc1S4(=O)=O.N14CCc2ccccc2C1.CO3 |
38626 | O=C(NCc1cccnc1)c1cccc(NC(=O)c2ccco2)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c19cccnc1.c17ccco1.O=C38.C47=O.N35.C59.N46 |
38628 | O=S(=O)(NCC1(c2ccccc2)CCOCC1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S4(=O)c1ccccc1.C156CCOCC1.c16ccccc1.N34.C35 |
38630 | O=C(CSc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14c[nH]c(=O)[nH]c1=O.c15ccccc1.O=C2C3.S35.N24 |
38631 | COc1ccc(F)cc1S(=O)(=O)n1nc(C)cc1C | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c12ccc(F)cc1S(=O)(=O)n1nc(C)cc1C.CO2 |
38632 | Cn1nnc2cc(C(=O)NCc3ccco3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | Cn1nnc2cc6ccc21.c17ccco1.C46=O.N45.C57 |
38633 | COC(=O)c1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)nnn2C.c17ccc6cc1.C47=O.C58=O.CO4.N56 |
38634 | COc1ccc(F)cc1S(=O)(=O)n1cnc2cc(C)c(C)cc21 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O] | c13ccc(F)cc1S(=O)(=O)n1cnc2cc(C)c(C)cc21.CO3 |
38635 | NC(=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 | [N][C][=Branch1][C][=O][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] | c15nc3nc4n1.N13CCOCC1.N14CCOCC1.NC5=O |
38636 | COC(=O)COc1ccc(NC(=O)c2cccc(C)c2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18cccc(C)c1.C3(=O)C5.C48=O.CO3.O56.N47 |
38637 | CCN(CC)C(=O)c1cc2cc(Cl)ccc2oc1=O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c16cc2cc(Cl)ccc2oc1=O.N345.C36=O.CC4.C5C |
38638 | N#Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16ccc(F)cc1.C3(=O)C4.N35.S46 |
38639 | COc1ccc(C2(C(=O)NCCc3ccccc3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C179CCOCC1.c18ccccc1.C47=O.C6C8.CO5.N46 |
38640 | CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | CCC(CC)C3=O.c16cccc7c1.c15nccs1.C47=O.N36.N45 |
38642 | CCOc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c17nc(N)n9n1.c19ccccc1.CC4.O45.C68.N67 |
38643 | CC(C)(C)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S4(=O)=O)cc1.c15ccco1.CC6(C)C.N34.C35 |
38644 | O=C(CCSc1ccccc1)NCC1CCCO1 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c16ccccc1.O=C2CC4.C15CCCO1.S46.N23.C35 |
38646 | Clc1ccc(CNc2ncnc3[nH]cnc23)cc1 | [Cl][C][=C][C][=C][Branch1][S][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][P] | c15ncnc2[nH]cnc12.Clc1ccc6cc1.C46.N45 |
38648 | CCOc1ccccc1NC(=O)c1ccc(NC(=O)CC)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][Ring1][O] | c15ccccc16.c18ccc7cc1.C3(=O)CC.C28=O.CC4.O45.N26.N37 |
38650 | CCOc1ccc2[nH]c(S(=O)(=O)CC)nc2c1Cl | [C][C][O][C][=C][C][=C][NH1][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Ring1][#Branch2][=C][Ring1][=C][Cl] | c14ccc2[nH]c(S(=O)(=O)CC)nc2c1Cl.CC3.O34 |
38651 | CCOc1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C] | C127CCC(C)(C(=O)C1)C2(C)C.c15ccccc16.C37=O.CC4.O45.N36 |
38652 | COC(=O)C(CC(=O)c1ccc(Br)cc1)n1ccnc1 | [C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1] | C2(=O)C4CC3=O.c13ccc(Br)cc1.n14ccnc1.CO2 |
38653 | CCOc1cc(S(=O)(=O)NCc2cccnc2)c(C)cc1C | [C][C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][C] | c14cc(S6(=O)=O)c(C)cc1C.c17cccnc1.CC3.O34.N56.C57 |
38654 | CCOc1cc(C)c(S(=O)(=O)NCc2cccnc2)cc1C | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c14cc(C)c(S6(=O)=O)cc1C.c17cccnc1.CC3.O34.N56.C57 |
38655 | COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c12ccc5cc1S3(=O)=O.c14ccccn1.C5(C)C.CO2.N34 |
38656 | CC(=O)Nc1ccc(OC(=O)N(C)c2ccc(C)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccc(C)cc1.CC4=O.C35=O.N58C.N47.O36 |
38658 | CN(C)c1nc(OCC(=O)NC(C)(C)C)nc(N(C)C)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | c16nc4nc7n1.C3C2=O.C5(C)(C)C.CN6C.N7(C)C.O34.N25 |
38660 | COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][S][C] | C4(=O)n1nc6nc15.c13ccccc14.c16ccco1.CO3.S5C |
38663 | CSc1nc(-c2ccco2)nn1C(=O)Cc1ccccc1 | [C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc5nn1C(=O)C3.c13ccccc1.c15ccco1.CS4 |
38664 | Cc1cc(OC(=O)N2CCOCC2)cc(C)c1Cl | [C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring1][S][Cl] | Cc1cc5cc(C)c1Cl.N14CCOCC1.C34=O.O35 |
38665 | CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c14cn5nc16.c15ccccc1.CN3C.C34=O |
38666 | COc1ccc(S(=O)(=O)n2nc(C)cc2C)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][P][C] | c13ccc(S(=O)(=O)n2nc(C)cc2C)c(C)c1C.CO3 |
38667 | CCN(CC)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n16c7nc2ccccc21.C3(=O)C6.C7(F)(F)F.N345.CC4.C5C |
38668 | COC(=O)CC1=C(C(=O)OC)C(c2ccccc2)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][P] | C3(=O)CC1=C(C4=O)C5NC(=O)N1.c15ccccc1.CO3.O4C |
38669 | OCc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 | [O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cn4nc15.c15cccc(Cl)c1.c14ccccc1.OC3 |
38670 | CCN(CC)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN7CC1.c17ccc(Cl)cc1.N356.C34=O.CC5.C6C |
38671 | O=C(CSc1nnc2ccccn12)c1ccccc1 | [O][=C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc2ccccn12.c14ccccc1.O=C4C3.S35 |
38672 | CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | CN(C)S(=O)(=O)N1CCN3CC1.c14ccccc1.C34=O |
38673 | Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1 | [N][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][NH1][Ring2][Ring1][C] | c15ccc2c(c1)OCO2.Nc1nc6n[nH]1.C4C5=O.S46 |
38674 | CCC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.C16CCCCC1.CCC3=O.C47=O.N35.N46 |
38675 | Cc1ccc(OCc2nc(C#N)c(N(C)C)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c16nc(C#N)c5o1.Cc1ccc4cc1.N5(C)C.O34.C36 |
38676 | Cn1nnc2cc(C(=O)Nc3nccs3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | Cn1nnc2cc6ccc21.c15nccs1.C46=O.N45 |
38677 | COc1ccc(NC(=O)CC2COc3ccccc3O2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | C18COc2ccccc2O1.c15ccc7c6c1.C4(=O)C8.CO5.N47.O6C |
38678 | O=C(N1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN5CC1.c15ccc(Cl)cc1.N13CCCCC1.O=C34 |
38679 | CSc1nc(NC(C)(C)C)nc(N2CCOCC2)n1 | [C][S][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | c16nc4nc5n1.N15CCOCC1.C3(C)(C)C.CS6.N34 |
38681 | CCOC(=O)C1(c2ccc(OC)cc2)CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][O][C][C][Ring1][=C] | C167CCOCC1.c17ccc5cc1.C36=O.CC4.O34.O5C |
38682 | CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c14ccc(S7(=O)=O)cc1.CC5(C)C.C2(=O)C3.C6(C)(C)C.N25.O34.N67 |
38683 | CCNc1nc(NC(C)(C)C)nc(SCC(N)=O)n1 | [C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][Ring1][S] | c15nc6nc7n1.C3(C)(C)C.C4C(N)=O.CC2.N25.N36.S47 |
38684 | COC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cn7nc18.c17ccccc1.c18ccccc1.C3(=O)C5.C46=O.CO3.N45 |
38685 | CCCC(=O)Nc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c17ccc8cc1.CCCC3=O.C49=O.C5(C)=O.N36.N47.N58 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.