ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
43563 | O=C(Cn1nnc2ccccc2c1=O)NC1CCCCC1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | n15nnc2ccccc2c1=O.C14CCCCC1.O=C3C5.N34 |
43564 | CC1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | n15nnc2ccccc2c1=O.CC1CCN4CC1.C4(=O)C5 |
43565 | CC1CCCCN1C(=O)Cn1nnc2ccccc2c1=O | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14nnc2ccccc2c1=O.CC1CCCCN13.C3(=O)C4 |
43566 | CC1CCCN(C(=O)Cn2nnc3ccccc3c2=O)C1 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring2] | n15nnc2ccccc2c1=O.CC1CCCN4C1.C4(=O)C5 |
43567 | CC(=O)Nc1ccc(C(=O)Cn2nnc3ccccc3c2=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | n17nnc2ccccc2c1=O.c15ccc6cc1.C6(=O)C7.CC4=O.N45 |
43568 | O=C(Cn1nnc2ccccc2c1=O)N1CCCCCC1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | n14nnc2ccccc2c1=O.N13CCCCCC1.O=C3C4 |
43569 | O=C(Cn1nnc2ccccc2c1=O)NCc1cccs1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | n15nnc2ccccc2c1=O.c16cccs1.O=C3C5.N34.C46 |
43570 | CC(C)(C)NC(=O)Cn1nnc2ccccc2c1=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.CC4(C)C.C3(=O)C5.N34 |
43571 | Cc1nc(NC(=O)Cn2nnc3ccccc3c2=O)sc1C | [C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][C][=Ring2][Ring1][Ring2][C] | n16nnc2ccccc2c1=O.Cc1nc5sc1C.C4(=O)C6.N45 |
43572 | COc1ccc(OC)c(C(=O)Cn2nnc3ccccc3c2=O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | n17nnc2ccccc2c1=O.c14ccc5c6c1.C6(=O)C7.CO4.O5C |
43573 | CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc2c1=O | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14nnc2ccccc2c1=O.CC1Cc2ccccc2N13.C3(=O)C4 |
43574 | O=C(Cn1nnc2ccccc2c1=O)N1CCc2ccccc2C1 | [O][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | n14nnc2ccccc2c1=O.N13CCc2ccccc2C1.O=C3C4 |
43575 | Cc1ccc2c(c1)N(CC(=O)c1ccccc1)C(=O)C(C)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring2][Ring1][C] | Cc1ccc2c(c1)N(CC3=O)C(=O)C(C)O2.c13ccccc1 |
43576 | Cc1ccc2c(c1)N(CC(=O)c1ccc(F)cc1)C(=O)C(C)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(CC3=O)C(=O)C(C)O2.c13ccc(F)cc1 |
43577 | Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)C(C)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][S] | Cc1ccc2c(c1)N(C3)C(=O)C(C)O2.c13ccccc1 |
43578 | Cc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(C4)C(=O)C(C)O2.c14ccc2c(c1)OCO2 |
43579 | COc1ccc(C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C5(=O)CN1C(=O)C(C)Oc2ccccc21.c14ccc5cc1.CO4 |
43580 | Cc1ccc(C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C4(=O)CN1C(=O)C(C)Oc2ccccc21.Cc1ccc4cc1 |
43581 | CC1Oc2ccccc2N(CC(=O)c2ccc(F)cc2)C1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c13ccc(F)cc1 |
43582 | CC1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | CC1Oc2ccccc2N(C3)C1=O.c13ccc(F)cc1 |
43583 | CC1Oc2ccccc2N(CC(=O)c2ccc(Cl)cc2)C1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c13ccc(Cl)cc1 |
43584 | CC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | CC1Oc2ccccc2N(CC3=O)C1=O.c13cccc(Cl)c1 |
43585 | CC1Oc2ccccc2N(Cc2ccccc2F)C1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][C][=O] | CC1Oc2ccccc2N(C3)C1=O.c13ccccc1F |
43586 | COc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | C5N1C(=O)C(C)Oc2ccccc21.c14ccc5cc1.CO4 |
43587 | Cc1cccc(-n2c(SCC(N)=O)nnc2-c2cccs2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1][C] | Cc1cccc4c1C.n14c5nnc16.c16cccs1.C3C(N)=O.S35 |
43588 | CCc1ccccc1-n1c(SCC(N)=O)nnc1-c1cccs1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc14.n14c5nnc16.c16cccs1.C2C(N)=O.CC3.S25 |
43589 | O=C1COc2ccccc2N1Cc1c(F)cccc1Cl | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | O=C1COc2ccccc2N1C3.c13c(F)cccc1Cl |
43590 | COc1ccc(CN2C(=O)COc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | C5N1C(=O)COc2ccccc21.c14ccc5cc1.CO4 |
43591 | O=C1COc2ccccc2N1Cc1cccc(F)c1 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=C1COc2ccccc2N1C3.c13cccc(F)c1 |
43592 | Cc1ccc(CNC(=O)C(C)OC(=O)c2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc8cc1.C4(=O)C5C.c17cccs1.C37=O.C68.N46.O35 |
43593 | CCC(OC(=O)c1cccs1)C(=O)NCc1ccc(C)cc1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.CCC4C3=O.c16cccs1.C26=O.O24.N35.C57 |
43594 | CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1 | [C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.CCC4C3=O.c16ccco1.C26=O.O24.N35.C57 |
43595 | Cc1ccc(CNC(=O)C(OC(=O)c2ccco2)C(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.C4(=O)C5C(C)C.c17ccco1.C37=O.C68.N46.O35 |
43596 | CC1CCCC(C)N1C(=O)CSc1nnc(-c2cccnc2)o1 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | CC1CCCC(C)N13.c15nnc6o1.c16cccnc1.C3(=O)C4.S45 |
43597 | CC(C)C(OC(=O)C1CCCO1)C(=O)NC1CCCC1 | [C][C][Branch1][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC(C)C4C3=O.C16CCCO1.C15CCCC1.C26=O.O24.N35 |
43598 | Cc1ccc2c(c1)N(CC(=O)OCC(=O)NC1CCCC1)C(=O)CO2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)N(CC3=O)C(=O)CO2.C16CCCC1.C5C4=O.O35.N46 |
43599 | Cc1ccc(CNC(=O)C(C)OC(=O)c2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc8cc1.C4(=O)C5C.c17ccco1.C37=O.C68.N46.O35 |
43600 | O=C(OC(C(=O)NC1CC1)c1ccccc1)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][O][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc1.C47C3=O.c16cccs1.O=C26.C15CC1.O24.N35 |
43601 | CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][C][C] | c18nc2ccccc2c(=O)n17.C3(=O)C6.C7C(C)C.N345.CC4.C5C.S68 |
43602 | COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ncccc16.C3(=O)C4.CO3.S45 |
43603 | NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14ncccc15.NC(=O)C3.S34 |
43604 | O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCCC1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2[nH]1.c15ncccc16.N13CCCC1.O=C3C4.S45 |
43605 | COC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(OC)c1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c17nnc8n16.c16cccc4c1.c18ccco1.C3(=O)C5.CO3.S57.O4C |
43606 | Cc1cc2nc(-c3ccc(SCC(N)=O)nc3)[nH]c2cc1C | [C][C][=C][C][N][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=C][Ring1][O][NH1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc2nc6[nH]c2cc1C.c16ccc5nc1.C4C(N)=O.S45 |
43607 | Cc1cc2nc(-c3ccc(SCC(=O)N(C)C)nc3)[nH]c2cc1C | [C][C][=C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][=N][NH1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1cc2nc7[nH]c2cc1C.c17ccc6nc1.C5C4=O.N4(C)C.S56 |
43608 | Cc1ccc(CNC(=O)C2CCCN(c3ncccn3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.C17CCCN6C1.c16ncccn1.C47=O.C58.N45 |
43609 | COc1ccc(OC)c(NC(=O)C2CCCN(c3ncccn3)C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c15ccc6c8c1.C19CCCN7C1.c17ncccn1.C49=O.CO5.O6C.N48 |
43610 | CCc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.C17CCCN5C1.c15ncccn1.C47=O.CC8.N46 |
43611 | CCc1ccccc1NC(=O)C1CCCN(c2ncccn2)C1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c17ccccc15.C16CCCN4C1.c14ncccn1.C36=O.CC7.N35 |
43612 | Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.C17CCCN5C1.c15ncccn1.C47=O.N46 |
43613 | Cc1cc(C)cc(NC(=O)C2CCCN(c3ncccn3)C2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cc6cc(C)c1.C17CCCN5C1.c15ncccn1.C47=O.N46 |
43614 | O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccc2c(c1)OCCO2.C16CCCN4C1.c14ncccn1.O=C36.N35 |
43615 | Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6c(C)c1.C17CCCN5C1.c15ncccn1.C47=O.N46 |
43616 | Cc1ccc(C)c(NC(=O)C2CCCN(c3ncccn3)C2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c6c1.C17CCCN5C1.c15ncccn1.C47=O.N46 |
43617 | CCOc1ccccc1NC(=O)C1CCCN(c2ncccn2)C1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccccc17.C18CCCN6C1.c16ncccn1.C38=O.CC4.O45.N37 |
43618 | O=C(NC1CC1)C1CCCN1C(=O)Nc1ccccc1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CCCN13.c15ccccc1.O=C27.C16CC1.C34=O.N26.N45 |
43619 | CC(C)CCNC(=O)C1CCCN1C(=O)Nc1ccccc1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CCCN13.c16ccccc1.CC(C)CC5.C27=O.C34=O.N25.N46 |
43620 | Cc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc6cc1F.C18CCCN14.c17ccccc1.C38=O.C45=O.N36.N57 |
43621 | COc1ccccc1NC(=O)C1CCCN1C(=O)Nc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.C18CCCN13.c17ccccc1.C28=O.C34=O.CO5.N26.N47 |
43622 | COc1ccc2c(c1)C(=O)NC2CC(=O)NC1CCCC1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c14ccc2c(c1)C(=O)NC2CC3=O.C15CCCC1.CO4.N35 |
43623 | CC(C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O | [C][C][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c16cc2ccccc2oc1=O.c17ccc(F)cc1.CC4C.N345.C36=O.C57 |
43626 | CCc1ccc(NC(=O)C(C)Sc2nnc(C)s2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.c17nnc(C)s1.C3(=O)C4C.CC6.N35.S47 |
43627 | O=C(Nc1cccc(F)c1)N1CCC2(CC1)OCCO2 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.c15cccc(F)c1.O=C34.N35 |
43628 | COc1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.C3(=O)C6C(C)C.c18ccco1.C48=O.CO5.N37.N46 |
43629 | COc1cccc(NC(=O)N2CCCC2C(=O)NCc2ccco2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c16cccc8c1.N14CCCC19.c1%10ccco1.C34=O.C59=O.CO6.N38.N57.C7%10 |
43631 | COc1cccc(NC(=O)N2CCCC2C(=O)NC2CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | c16cccc7c1.N14CCCC19.C34=O.C59=O.C18CC1.CO6.N37.N58 |
43632 | COc1ccccc1NC(=O)N1CCC2(CC1)OCCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.c15ccccc16.C34=O.CO5.N36 |
43635 | Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CC4)cnc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=N][C][=Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C] | n18ncc2c(=O)n7cnc21.Cc1ccc8cc1C.C7C5=O.C16CC1.N56 |
43636 | Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C] | n16ncc2c(=O)n5cnc21.Cc1ccc6cc1C.C5C4=O.N4(C)C |
43637 | Cc1ccc(Cn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2] | n14cnc2c(cnn26)c1=O.Cc1ccc5cc1.c16ccc(C)cc1.C45 |
43638 | Cc1ccc(-n2ncc3c(=O)n(Cc4cccnc4)cnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | n17ncc2c(=O)n5cnc21.Cc1ccc7cc1.c16cccnc1.C56 |
43639 | Cc1ccc(-n2ncc3c(=O)n(CC#N)cnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][=N][C][=Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | n15ncc2c(=O)n4cnc21.Cc1ccc5cc1.C4C#N |
43640 | Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=N][C][=Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n15ncc2c(=O)n4cnc21.Cc1ccc5cc1.C4C(N)=O |
43641 | Cc1ccc(-n2ncc3c(=O)n(CC(=O)NC4CC4)cnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=N][C][=Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | n18ncc2c(=O)n7cnc21.Cc1ccc8cc1.C7C5=O.C16CC1.N56 |
43642 | COc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | n18ncc2c(=O)n6cnc21.c15ccc8cc1.c17ccccn1.CO5.C67 |
43643 | CCOC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P][=O] | n16cnc2c(cnn27)c1=O.c17ccc5cc1.C3(=O)C6.CC4.O34.O5C |
43644 | COC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P][=O] | n15cnc2c(cnn26)c1=O.c16ccc4cc1.C3(=O)C5.CO3.O4C |
43645 | O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)NC1CC1 | [O][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=O][N][C][C][C][Ring1][Ring1] | n15cnc2c(cnn26)c1=O.c16ccccc1Cl.O=C3C5.C14CC1.N34 |
43646 | CC(C)NC(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=O] | n15cnc2c(cnn26)c1=O.c16ccccc1Cl.C3(=O)C5.CC4C.N34 |
43647 | N#Cc1cc2cc3c(cc2nc1SCc1cccnc1)OCCO3 | [N][#C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][C] | N#Cc1cc2cc3c(cc2nc16)OCCO3.c15cccnc1.S46.C45 |
43648 | N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1 | [N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1cc2ccccc2nc16.c15ccccc1.C4C3=O.S46.N35 |
43649 | N#Cc1cc2ccccc2nc1SCC(=O)N1CCCC1 | [N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | N#Cc1cc2ccccc2nc15.N13CCCC1.C4C3=O.S45 |
43651 | N#Cc1cc2ccccc2nc1SCC(=O)Nc1nccs1 | [N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N#Cc1cc2ccccc2nc16.c15nccs1.C4C3=O.S46.N35 |
43653 | N#Cc1cc2cc3c(cc2nc1SCC(=O)NC1CC1)OCCO3 | [N][#C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][C][C][O][Ring2][Ring1][C] | N#Cc1cc2cc3c(cc2nc17)OCCO3.C5C4=O.C16CC1.S57.N46 |
43656 | CC(C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][O][C][C][O][Ring1][N] | c17nc2cc3c(cc2cc1C#N)OCCO3.C4(=O)C6.CC5C.N45.S67 |
43657 | Cc1cc(NC(=O)CSc2nc3ccccc3cc2C#N)no1 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][=N][O][Ring2][Ring1][=Branch1] | c17nc2ccccc2cc1C#N.Cc1cc6no1.C4(=O)C5.N46.S57 |
43658 | Cc1nonc1NC(=O)CSc1nc2ccccc2cc1C#N | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N] | c16nc2ccccc2cc1C#N.Cc1nonc15.C3(=O)C4.N35.S46 |
43661 | CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12 | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][S] | c17c(C)nc(N)n2c8nnc12.c16ccccc1.C5C4=O.CC7.S58.N46 |
43663 | Cc1cc2nnc(SCC(=O)N3CCCC(C)C3)n2c(N)n1 | [C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][S][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | Cc1cc2nnc6n2c(N)n1.N14CCCC(C)C1.C5C4=O.S56 |
43664 | Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1 | [C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][N][Ring1][P][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1] | Cc1cc2nnc6n2c(N)n1.N14C(C)CCCC1C.C5C4=O.S56 |
43665 | CCOC(=O)CSc1nnc2n(CC)c(=O)c3ccccc3n12 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][Ring1][=N] | c18nnc2n7c(=O)c3ccccc3n12.C4(=O)C6.CC5.O45.S68.C7C |
43666 | CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch2] | n14c(=O)c2ccccc2n2c5nnc12.C3C(N)=O.CC4.S35 |
43667 | Cc1sc2nnn(Cc3ccccc3)c(=O)c2c1C | [C][C][S][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C] | Cc1sc2nnn4c(=O)c2c1C.c15ccccc1.C45 |
43668 | O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15nnc2sc3c(c2c1=O)CCCC3.c14ccc(F)cc1.O=C4C5 |
43669 | CC1CCc2c(sc3nnn(CC(=O)NC4CCCC4)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][#C][S][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][S][C][Ring2][Ring1][#Branch1] | CC1CCc2c(sc3nnn7c(=O)c23)C1.C16CCCC1.C7C5=O.N56 |
43670 | Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)no1 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2][=N][O][Ring2][Ring1][#Branch1] | n17nnc2sc3c(c2c1=O)CCCC3.Cc1cc6no1.C5(=O)C7.N56 |
43671 | Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCOCC2)c1C | [C][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][Ring1][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1nc2cc5nn2c4c1C.c15cccc(F)c1.N14CCOCC1 |
43672 | Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCC4)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][S][C][C][=C][N][=C][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C][C][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2] | c17cc2nc3c(c6n2n1)CCC3.Fc1cccc7c1.N16CCOCC1 |
43673 | c1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17ccc6nn1.c1ccc7cc1.c15cccnc1.S46.C45 |
43674 | COc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc9cc15.c19ccc8nn1.c17cccnc1.CO4.S68.C67.O5C |
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