ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
23620 | Cn1c(CNc2ccccc2)c(C#N)c2ccccc21 | [C][N][C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c5c(C#N)c2ccccc21.c14ccccc1.C35.N34 |
23621 | COC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCO2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][O][C][O][Ring1][#C] | c17cc2c(cc15)OCO2.c16cccs1.C37=O.C46=O.CO3.N45 |
23623 | Cc1cccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring2] | N15C(=O)NC(C)(C)C1=O.Cc1cccc4c1.C3C(O)C5.O34 |
23624 | O=c1nc(Nc2ccccc2)nc2n1CCN2c1ccccc1 | [O][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1nc3nc2n1CCN25.c14ccccc1.c15ccccc1.N34 |
23625 | COc1ccc2oc3c(c2c1)NC(=O)CN=C3c1ccccc1 | [C][O][C][=C][C][=C][O][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2oc3c(c2c1)NC(=O)CN=C3c1ccccc1.CO4 |
23626 | COC(=O)c1oc2ccc(OC)cc2c1NC(C)=O | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][Branch1][C][C][=O] | c17oc2ccc5cc2c16.C37=O.C4(C)=O.CO3.O5C.N46 |
23627 | CCOC(=O)c1[nH]c(=O)[nH]c1CSn1nc(C)cc1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][S][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | S4n1nc(C)cc1C.c15[nH]c(=O)[nH]c16.C25=O.CC3.O23.C46 |
23628 | CCOc1ccccc1NC(=O)c1cc2cc(OC)ccc2oc1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c18cc2cc6ccc2oc1=O.c15ccccc17.C38=O.CC4.O45.N37.O6C |
23629 | O=C(NCC1OCCc2ccccc21)c1ccc(Cl)cc1 | [O][=C][Branch1][P][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C4C1OCCc2ccccc21.c15ccc(Cl)cc1.O=C35.N34 |
23630 | CCN(C(=O)C1COc2ccccc2O1)c1ccccc1 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16COc2ccccc2O1.c15ccccc1.N345.C36=O.CC4 |
23631 | CSc1nc2c(c(=O)n1C)C(C)(C)Cc1ccccc1-2 | [C][S][C][=N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | c13nc2c(c(=O)n1C)C(C)(C)Cc1ccccc1-2.CS3 |
23632 | Cc1cc(C)n(CC(O)COCc2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c16ccccc1.C5C(O)C3.O34.C46 |
23633 | COc1ccc(Cl)cc1C(=O)NCc1cccnc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc(Cl)cc15.c16cccnc1.C25=O.CO3.N24.C46 |
23634 | CCC(Sc1ccccn1)C(=O)Nc1nnc(C)s1 | [C][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | CCC3C2=O.c15ccccn1.c14nnc(C)s1.S35.N24 |
23635 | Cn1cncc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1 | [C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][#C] | c16ccc5cc1.Cn1cncc17.c18ccnn1C.C47=O.C38=O.N46.O35 |
23636 | COc1ccc(NC(=O)CSc2nnnn2C)cc1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.c17nnnn1C.C3(=O)C5.CO4.N36.S57 |
23637 | COC(=O)NC(Nc1ccc(C)cc1C)C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(C)cc1C.c17ccccc1.C45C7=O.C23=O.CO2.N34.N56 |
23638 | CCOC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c16c(C)n(C)n7c1=O.c17ccccc1.C34=O.CC5.O35.N46 |
23639 | CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccc(C)cc1.c16[nH]cnc17.C26=O.C37=O.CC4.O24.N35 |
23642 | O=C(Nc1cc2ccccc2oc1=O)C1CCCCC1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1] | c14cc2ccccc2oc1=O.C15CCCCC1.O=C35.N34 |
23644 | COc1ccccc1CNC(=O)CSc1ccc(C)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccccc16.c17ccc(C)cc1.C2(=O)C5.CO3.C46.N24.S57 |
23645 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl | [C][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13nc2c(c(=O)n(C)c(=O)n2C)n14.c15ccccc1Cl.CO3.C45 |
23646 | CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCN25.c18ccc6cc1.S5(C)(=O)=O.C47=O.CC8.N46 |
23647 | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCN25.Cc1ccc6cc1.S5(C)(=O)=O.C47=O.N46 |
23648 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N15CCc2cc7ccc21.c16ccccc1.CS5(=O)=O.C47=O.N46 |
23649 | Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCN24.Cc1ccccc15.S4(C)(=O)=O.C36=O.N35 |
23650 | O=C(COC(=O)c1cccnc1)Nc1ccccc1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccnc1.c15ccccc1.O=C3C4.C26=O.O24.N35 |
23651 | Cc1ccc(NC(=O)COC(=O)c2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c17cccnc1.C4(=O)C5.C37=O.N46.O35 |
23653 | O=C(COC(=O)c1ccccc1)Nc1ccccc1N1CCOCC1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc16.c17ccccc1.N16CCOCC1.O=C3C4.C27=O.O24.N35 |
23654 | COc1cc(C(N)=O)cc(Br)c1OCc1ccccc1 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Br][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc5cc(Br)c14.c16ccccc1.C5(N)=O.CO3.O24.C26 |
23655 | CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1 | [C][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc6cc(Cl)c15.c17ccccc1.C6(N)=O.CC2.O24.O35.C37 |
23656 | CC(C)Sc1nncc(-c2cnnc(SC(C)C)n2)n1 | [C][C][Branch1][C][C][S][C][=N][N][=C][C][Branch1][P][C][=C][N][=N][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=N][Ring1][#Branch2][=N][Ring1][S] | c15nncc7n1.c17cnnc6n1.CC3C.C4(C)C.S35.S46 |
23658 | CCOC(=O)c1cc2cc(C)c3occc(=O)c3c2[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][N][NH1][Ring1][#C] | c16cc2cc(C)c3occc(=O)c3c2[nH]1.C46=O.CC5.O45 |
23659 | COC(Cc1ccccc1O)C(O)c1ccccc1 | [C][O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1O.C2(C3)C4O.c14ccccc1.CO2 |
23660 | COC(=O)c1cnc2c(c1C(=O)OC)c(=O)n(C)c(=O)n2C | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=C][C] | c15cnc2c(c16)c(=O)n(C)c(=O)n2C.C35=O.C46=O.CO3.O4C |
23661 | CCCc1nnc(NCc2ccc(Cl)cc2)s1 | [C][C][C][C][=N][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c16ccc(Cl)cc1.c15nnc4s1.CCC5.N34.C36 |
23663 | COCc1cccc(NC(=O)c2ccccc2OC)c1 | [C][O][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][P] | c18cccc6c1.c17ccccc15.C37=O.CO4.C48.N36.O5C |
23664 | CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2[nH]1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c16cccc(C)c15.C3(=O)C4.CC6.N35.S47 |
23665 | CC(=O)c1sc(NC(=O)c2cc(F)c(F)cc2Cl)nc1C | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=N][C][=Ring1][P][C] | c16cc(F)c(F)cc1Cl.c15sc4nc1C.CC5=O.C36=O.N34 |
23666 | COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c13ccc5cc1.c16ccccc1Cl.S4(=O)(=O)C6.CO3.N45 |
23671 | O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15c(=O)sc2ccccc21.c14cccc(F)c1.O=C3C5.N34 |
23672 | CN(C)C(=O)CSc1nc2ccc(F)cc2[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2ccc(F)cc2[nH]1.C3(=O)C4.CN3C.S45 |
23674 | COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C] | c13ccc(S4(=O)=O)cc1C.C15CCCCC1.CO3.N45 |
23675 | CCSc1ccc(NC(=O)c2cccnc2)cc1 | [C][C][S][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc5cc1.c16cccnc1.C36=O.CC4.S47.N35 |
23676 | COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C | [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][C] | c13ccc(S5(=O)=O)cc1C.c16ccccc1.CO3.N45.C46 |
23677 | Cc1cc(C)c(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(C#N)c1.c16ccc2c(c1)OCO2.C46=O.N45 |
23678 | COc1ccc(OC)c(-c2csc(N3CCC(C(N)=O)CC3)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c14ccc5c8c1.N16CCC7CC1.c18csc6n1.C7(N)=O.CO4.O5C |
23679 | Cc1cc(N2CCCC2=O)cc(C)c1S(=O)(=O)N1CCCCC1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1cc4cc(C)c1S3(=O)=O.N14CCCC1=O.N13CCCCC1 |
23681 | CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.c17ccccc16.CC5(C)C.C37=O.C48=O.N35.N46 |
23682 | COc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][C][O][C] | c17cc(F)c(F)cc1Cl.c14ccc6cc15.C37=O.CO4.N36.O5C |
23683 | O=C(Nc1cccc(C2OCCCO2)c1)c1cccs1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c14cccc6c1.C16OCCCO1.c15cccs1.O=C35.N34 |
23684 | Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1-n1ncnn1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][N][N][=C][N][=N][Ring1][Branch1] | Cc1cc(C)c(S3(=O)=O)c(C)c14.N13CCCCC1.n14ncnn1 |
23685 | CSc1nc2ccc(S(N)(=O)=O)cc2s1 | [C][S][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c13nc2ccc(S(N)(=O)=O)cc2s1.CS3 |
23686 | CCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | S4(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2.CC3.N34 |
23687 | O=C(CNc1ccc(Br)cc1)c1ccc(O)cc1 | [O][=C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.c14ccc(O)cc1.O=C4C2.N23 |
23688 | O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccnc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc6cc1.N16CCCC1=O.c15cccnc1.O=C35.N34 |
23689 | CCc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P] | c15ccc3c(S4(=O)=O)c1.N14CCOCC1.CC5.O3C |
23690 | COCc1nnc(NC(=O)c2cccnc2)s1 | [C][O][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=C] | c17nnc5s1.c16cccnc1.C36=O.CO4.C47.N35 |
23691 | COC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc(S6(=O)=O)cc1.N16CCOCC1.C34=O.CO3.N45.C57 |
23692 | CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c17nc2cc(Cl)ccc2o1.c15nc6nc(N)n1.CN5C.C46.S47 |
23693 | CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | S3(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.CC2.N23 |
23694 | CCc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16ccc3c(S5(=O)=O)c1.c17ccccc1.CC6.O3C.N45.C47 |
23695 | Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | N3S(=O)(=O)N1CCCCC1.Cc1ccc3cc1 |
23696 | O=C(Nc1cccc(N2CCCC2)c1)c1cccs1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c14cccc5c1.N15CCCC1.c16cccs1.O=C36.N34 |
23697 | CCNS(=O)(=O)c1cc(OC)c(OC)cc1Br | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | S5(=O)(=O)c1cc2c3cc1Br.CC4.N45.O2C.O3C |
23698 | O=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.C14CCCN13.N12CCCCC1.O=C24 |
23699 | Cc1cc(N2CCCC2=O)cc(C)c1S(N)(=O)=O | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][=N][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc3cc(C)c1S(N)(=O)=O.N13CCCC1=O |
23700 | Cc1cc2nc(SCC(=O)NC3CC3)[nH]c2cc1C | [C][C][=C][C][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1][C][=Ring1][=N][C][=C][Ring1][P][C] | Cc1cc2nc7[nH]c2cc1C.C5C4=O.C16CC1.S57.N46 |
23701 | O=C1COc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2N1 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1COc2ccc7cc2N1.c18ccc2c(c1)OCO2.C57=O.N56.C68 |
23702 | COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C(C)C | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][C][C] | c13cc(C)c(S4(=O)=O)cc15.N14CCOCC1.C5(C)C.CO3 |
23703 | Cc1sc(NC(=O)c2cc(F)c(F)cc2Cl)c(C(N)=O)c1C | [C][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring2][C] | c15cc(F)c(F)cc1Cl.Cc1sc4c6c1C.C35=O.C6(N)=O.N34 |
23704 | Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | C15Nc2ccccc2C(=O)N14.Cc1cccc5n1.c14ccc(F)cc1 |
23705 | CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccco1 | [C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ccc7cc15.c16ccco1.C7(F)(F)F.C26=O.CC3.O34.N25 |
23706 | COc1ccccc1N1C(=O)c2ccccc2NC1c1cccc(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | N14C(=O)c2ccccc2NC15.c13ccccc14.c15cccc(C)n1.CO3 |
23707 | O=C(Nc1cccc(N2CCOCC2)c1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c14cccc5c1.N15CCOCC1.c16ccco1.O=C36.N34 |
23708 | O=C(NCCc1ccccc1)c1ccc(NC(=O)c2cccnc2)cc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc6cc1.c19ccccc1.c18cccnc1.O=C37.C5C9.C48=O.N35.N46 |
23709 | Nc1cc(C(=O)N2CCCC2)cc(C(=O)N2CCCC2)c1 | [N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Nc1cc5cc6c1.N13CCCC1.N14CCCC1.C35=O.C46=O |
23711 | CS(=O)(=O)Nc1cccc(C2OCCCO2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][=C][Ring1][N] | c14cccc5c1.C15OCCCO1.CS3(=O)=O.N34 |
23712 | Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2ccc(S4(=O)=O)cc2s1.c15ccccc1C.N45 |
23713 | Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(C)c1.c15nnc(C)s1.C4(=O)C3.S35 |
23714 | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc4c(S3(=O)=O)c1.N13CCOCC1.n14cnnn1 |
23716 | CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1 | [C][S][C][=N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | c15nc2ccc(S4(=O)=O)cc2s1.N14CCOCC1.CS5 |
23718 | CCOC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S] | c17cccc8c1.c19ccccc1F.C34=O.C59=O.CC6.O36.N47.N58 |
23719 | Cc1ccc2cccc(OCC(=O)NCCc3ccccc3)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc6c2n1.c18ccccc1.C5C4=O.C7C8.O56.N47 |
23720 | O=C(CC1c2ccccc2Oc2ccccc21)NCC1CCCO1 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C][C][C][C][O][Ring1][Branch1] | O=C3CC1c2ccccc2Oc2ccccc21.C15CCCO1.N34.C45 |
23722 | O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCCCC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc16.N13CCCCC1.C15CCCCC1.O=C25.C36=O.N24 |
23723 | COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | N17C(=O)c2ccccc2S1(=O)=O.c15ccc6cc1.C4(=O)C7.CO5.N46 |
23724 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N15C(=O)c2ccccc2S1(=O)=O.c14ccc(F)cc1.O=C3C5.N34 |
23725 | Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring2][S][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c(C#N)c6n1.c15nnc7o1.c17ccccc1.S46.C45 |
23726 | Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)OCC(C)C | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | Cc1ccc(F)cc16.C17CCCN14.C5C(C)C.C37=O.C24=O.N36.O25 |
23727 | CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(OC)cc2)n1 | [C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c17ccc(C#N)c8n1.c16ccc4cc1.C5C3=O.CCC7.S58.N36.O4C |
23728 | CC(C)c1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.N18CC6CC1=O.c15nccs1.CC7C.C46=O.N45 |
23729 | COc1ccc2c(c1)-c1nc(NC(C)=O)sc1CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=Ring1][=Branch2][C][C][Ring1][=C] | c14ccc2c(c1)-c1nc5sc1CC2.C3(C)=O.CO4.N35 |
23731 | N#Cc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12 | [N][#C][C][=C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | N#Cc1cn6c2ccccc12.c17ccc2c(c1)OCO2.C6C4=O.N45.C57 |
23732 | CC1CCCCN1C(=O)Cn1cc(C#N)c2ccccc21 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n14cc(C#N)c2ccccc21.CC1CCCCN13.C3(=O)C4 |
23733 | Cc1ccc(C(=O)NCc2ccncc2)c(Cl)c1 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P] | Cc1ccc5c(Cl)c1.c16ccncc1.C35=O.N34.C46 |
23734 | CCc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P] | c16ccc5cc1.C3C2=O.S4(C)(=O)=O.N345.N2(C)C.CC6 |
23735 | Cc1ccc(F)cc1NC(=O)CSc1nc(N)cc(N)n1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2] | Cc1ccc(F)cc14.c15nc(N)cc(N)n1.C2(=O)C3.N24.S35 |
23736 | COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15cn6c2ccccc12.N14CCCCCC1.C6C4=O.C35=O.CO3 |
23737 | COC(=O)c1cn(CC(=O)N2CCCCC2C)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15cn6c2ccccc12.N14CCCCC1C.C6C4=O.C35=O.CO3 |
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