ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45419 | O=c1c2ccccc2cnn1-c1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1c2ccccc2cnn13.c13ccc(Cl)cc1 |
45420 | Cc1ccccc1CS(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][O][C] | C3S(=O)(=O)c1c(C#N)c2nn1C.Cc1ccccc13.C2(F)(F)F |
45421 | COc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][O][C][C][=C][Ring2][Ring1][Ring2] | c14c(C#N)c6nn1C.c15ccc7cc1.C6(F)(F)F.CO5.C37.O34 |
45422 | COc1ccc(S(=O)(=O)CC(O)CN2CCCC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][O][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring1] | c13ccc(S(=O)(=O)CC(O)C4)cc1.N14CCCC1=O.CO3 |
45423 | O=c1c2ccccc2cnn1-c1ccc(Br)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=c1c2ccccc2cnn13.c13ccc(Br)cc1 |
45424 | Cc1nn(-c2ccc(F)cc2)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1nn3c(=O)c2ccccc12.c13ccc(F)cc1 |
45425 | O=c1c2ccccc2cnn1-c1ccc(F)cc1F | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | O=c1c2ccccc2cnn13.c13ccc(F)cc1F |
45426 | O=c1c2ccccc2cnn1-c1ccc(OC(F)(F)F)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | O=c1c2ccccc2cnn14.c14ccc3cc1.O3C(F)(F)F |
45427 | O=c1c2ccccc2cnn1-c1ccc(C(F)(F)F)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | O=c1c2ccccc2cnn14.c14ccc3cc1.C3(F)(F)F |
45428 | Cc1cc(C)n(-c2ncnc3c2[nH]c2ccccc23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=Ring2][Ring1][Ring1] | c14ncnc2c1[nH]c1ccccc12.Cc1cc(C)n4n1 |
45429 | O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)NCC(O)CO | [O][=C][Branch2][Ring1][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][O] | C167C2CC3CC(C2)CC1C3.c17ccccc1.C5C(O)CO.O=C4C6.N45 |
45430 | O=C(Nc1ncc2c(n1)-c1ccoc1CC2)c1cccs1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ncc2c(n1)-c1ccoc1CC2.c15cccs1.O=C35.N34 |
45431 | Cc1ccc(-c2nc(-c3cccnc3)cc(=O)[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14nc5cc(=O)[nH]1.Cc1ccc4cc1.c15cccnc1 |
45432 | N#Cc1ncc(C(F)(F)F)cc1Oc1cccnc1 | [N][#C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1ncc4cc12.c13cccnc1.C4(F)(F)F.O23 |
45433 | NC(=O)c1nnn2c1nc(N)c1ncc(C(F)(F)F)cc12 | [N][C][=Branch1][C][=O][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][#C] | c13nnn2c1nc(N)c1ncc4cc12.C4(F)(F)F.NC3=O |
45434 | CC(=O)c1nnn(-c2cc(C(F)(F)F)cnc2C#N)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][C][#N][C][=Ring1][P][C] | c15cc4cnc1C#N.c13nnn5c1C.C4(F)(F)F.CC3=O |
45436 | NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1 | [N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ncc5cc12.c13ccc(F)cc1.C5(F)(F)F.NC4=O.O23 |
45437 | COc1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2] | c15cc7cnc16.c13ccc4cc1.C7(F)(F)F.C6(N)=O.CO3.O45 |
45438 | NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccnc1 | [N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ncc5cc12.c13cccnc1.C5(F)(F)F.NC4=O.O23 |
45439 | CC(C)(c1c(C#N)cnn1S(C)(=O)=O)n1cncn1 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=N][C][=N][Ring1][Branch1] | c13c(C#N)cnn1S(C)(=O)=O.n12cncn1.CC23C |
45440 | COc1ccccc1NC(=O)c1ccc(-n2cncn2)nc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c14ccccc15.c16ccc7nc1.n17cncn1.C36=O.CO4.N35 |
45441 | O=S(=O)(c1ccc2ccccc2c1)c1cnns1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=N][S][Ring1][Branch1] | O=S(=O)(c1ccc2ccccc2c1)c1cnns1 |
45442 | Cc1cc(C)nc(NC(=O)c2c(C(N)=O)noc2C)c1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][O][C][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1cc4nc(C)c1.c16c5noc1C.C36=O.C5(N)=O.N34 |
45443 | CCOC(=O)c1nocc1C(=O)c1cccc(C(F)(F)F)c1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc7c1.c14nocc15.C7(F)(F)F.C24=O.C56=O.CC3.O23 |
45444 | CCOC(=O)c1nocc1C(=O)c1cccc(Cl)c1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c14nocc15.C24=O.C56=O.CC3.O23 |
45445 | N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1 | [N][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N#CCC1c2ccccc2CCN13.c15cccc(Cl)c1.C34=O.N45 |
45446 | Cc1cc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1 | [C][C][C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1cc2ncc5cn2n1.c15ncc4cc1Cl.C4(F)(F)F |
45447 | Fc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.Fc1ccc6cc1.n15cccc1 |
45448 | FC(F)(F)c1cnc2c(-c3ccccc3)noc2c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=C][Ring1][#C] | c14cnc2c5noc2c1.c15ccccc1.FC4(F)F |
45449 | N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1 | [N][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N#CCC1c2ccccc2CCN13.c15ccc(Cl)cc1.C34=O.N45 |
45450 | Cc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c15cc(F)c(F)cc1Cl.Cc1cc4nc(C)n1.C35=O.O34 |
45451 | Cc1cc(OC(=O)c2c(F)cccc2Cl)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc4nc(C)n1.c15c(F)cccc1Cl.C35=O.O34 |
45452 | Cc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c15c(F)cc(F)cc1F.Cc1cc4nc(C)n1.C35=O.O34 |
45453 | CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C16C(=O)NCCN13.c15ccc(Cl)cc1.C2(=O)C6.C35=O.CC4.O24 |
45454 | CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16C(=O)NCCN13.c15ccccc1.C2(=O)C6.C35=O.CC4.O24 |
45455 | CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C16C(=O)NCCN13.c15ccc(C)cc1.C2(=O)C6.C35=O.CC4.O24 |
45456 | CCOC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C16C(=O)NCCN13.c15c(F)cccc1F.C2(=O)C6.C35=O.CC4.O24 |
45457 | CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.C15C(=O)NCCN14.C2(=O)C5.CC3.O23 |
45458 | CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C15C(=O)NCCN14.C2(=O)C5.CC3.O23 |
45459 | CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(F)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.C15C(=O)NCCN14.C2(=O)C5.CC3.O23 |
45460 | Cn1c2c(c(=O)n(C)c1=O)C1c3cc(Cl)ccc3OCC1CO2 | [C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][O][C][O][Ring2][Ring1][Branch1] | Cn1c2c(c(=O)n(C)c1=O)C1c3cc(Cl)ccc3OCC1CO2 |
45462 | Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][S] | n15cnc2c4c(C)c(C)cc21.Cc1ccccc16.S3(C)(=O)=O.C56.N34 |
45463 | COc1ccc(Sc2nc(N(C)C)ncc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][O][C][C][=C][Ring2][Ring1][C] | c16nc5ncc14.c13ccc7cc1.N5(C)C.CO3.S67.O4C |
45464 | CCOC(=O)CSc1nc(N(C)C)ncc1OC | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][O][C] | c17nc6ncc14.C2(=O)C5.N6(C)C.CC3.O23.S57.O4C |
45465 | C=CCn1cc(-c2cccc(Cl)c2)cc(C#N)c1=O | [C][=C][C][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Ring1][#C][=O] | n13cc4cc(C#N)c1=O.c14cccc(Cl)c1.C=CC3 |
45466 | COc1ccc(Cn2c(C)nc3c(N)c(C)c(C)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][Branch1][C][C][=N][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | n15c(C)nc2c(N)c(C)c(C)cc21.c14ccc6cc1.CO4.C56 |
45469 | CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ncc2cc1Cl.c14nccn13.C2(F)(F)F.CS4 |
45470 | Cc1cc(C)c(S(=O)(=O)C(C)C)c(OC(C)C)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][P] | Cc1cc(C)c(S(=O)(=O)C(C)C)c3n1.C2(C)C.O23 |
45471 | Cc1cccc(C)c1NC(=O)c1cc(Cl)cc(Cl)c1N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N] | c14cc(Cl)cc(Cl)c1N.Cc1cccc(C)c13.C24=O.N23 |
45473 | CC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O | [C][C][=Branch1][C][=O][C][=N][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c13nn4c(=O)[nH]c1=O.c14cc(C)cc(C)c1.CC3=O |
45474 | COc1ccc(-n2ncc(C#N)c2C(F)(F)F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P] | n15ncc(C#N)c14.c13ccc5cc1.C4(F)(F)F.CO3 |
45475 | N#Cc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F | [N][#C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1cnn4c13.c14cccc(Cl)c1.C3(F)(F)F |
45476 | CC(=O)c1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2] | c14cc7cnc15.c16ccc3cc1.C7(F)(F)F.CC6=O.C5(N)=O.O34 |
45480 | CCOC(=O)C1=C(C(F)(F)F)NC(=O)CC1c1ccccc1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C(F)(F)F)NC(=O)CC14.c14ccccc1F.CC3.O23 |
45482 | O=C1CC(c2cccc(Br)c2)C2=C(COC2=O)N1 | [O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][N][Ring1][P] | O=C1CC3C2=C(COC2=O)N1.c13cccc(Br)c1 |
45483 | CCOC(=O)COc1cc(N)c(Cl)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c15cc(N)c(Cl)cc1Cl.C2(=O)C4.CC3.O23.O45 |
45484 | COc1ccc(NC(=O)c2noc(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c17noc8n1.c18ccccc1.C47=O.CO5.N46 |
45485 | COc1cc(CS(=O)(=O)c2ccc(Cl)cc2)nc(C)n1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | C4S(=O)(=O)c1ccc(Cl)cc1.c13cc4nc(C)n1.CO3 |
45486 | Cc1ccc(NC(=O)c2noc(-c3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16noc7n1.c17ccccc1.C46=O.N45 |
45487 | Cc1nnsc1NC(=O)OCc1ccc(C(F)(F)F)cc1 | [C][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.Cc1nnsc15.C7(F)(F)F.C23=O.N35.O24.C46 |
45488 | COc1cc(OC)nc(Sc2ccc(C)cc2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S] | c13cc4nc5n1.c16ccc(C)cc1.CO3.O4C.S56 |
45489 | C=CCn1cc(C(=O)OCC)c(=O)c2ccc(F)cc21 | [C][=C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][P] | n16cc5c(=O)c2ccc(F)cc21.C=CC6.C35=O.O34.C4C |
45490 | O=S(=O)(Cc1cc(-c2ccccc2)no1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(C3)c1ccccc1.c13cc4no1.c14ccccc1 |
45491 | O=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(C3)c1ccccc1.c14ccc(Cl)cc1.c13cc4no1 |
45492 | Cc1ccc(-n2ncc(N3CCOCC3)c(Cl)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | n15ncc4c(Cl)c1=O.Cc1ccc5cc1.N14CCOCC1 |
45493 | Cc1ccc(-n2ncc(N(C)C)c(Cl)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | n14ncc3c(Cl)c1=O.Cc1ccc4cc1.N3(C)C |
45494 | CC(C)Nc1cnn(-c2ccc(F)cc2)c(=O)c1Br | [C][C][Branch1][C][C][N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Br] | c14cnn5c(=O)c1Br.c15ccc(F)cc1.CC3C.N34 |
45495 | CSc1nnc(CNC(=O)c2ccc(F)cc2)n1-c1ccccc1 | [C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18nnc6n17.c15ccc(F)cc1.c17ccccc1.C35=O.CS8.C46.N34 |
45496 | O=c1c(Cl)c(N2CCCC2)cnn1-c1ccc(F)cc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c(Cl)c3cnn14.c14ccc(F)cc1.N13CCCC1 |
45497 | O=c1c(Cl)c(N2CCCCC2)cnn1-c1ccc(F)cc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c(Cl)c3cnn14.c14ccc(F)cc1.N13CCCCC1 |
45498 | CCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)C(C)S(=O)(=O)c1ccc4cn1.C4(F)(F)F.CC3.O23 |
45499 | CCOC(=O)C(C)[S+]([O-])c1ccc(C(F)(F)F)cn1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)C(C)[S+]([O-])c1ccc4cn1.C4(F)(F)F.CC3.O23 |
45500 | CCOC(=O)C[S+]([O-])c1ccc(C(F)(F)F)cn1 | [C][C][O][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)C[S+]([O-])c1ccc4cn1.C4(F)(F)F.CC3.O23 |
45501 | CS(=O)(=O)c1ncc(CO)n1Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CS(=O)(=O)c1ncc3n12.c14ccccc1.C3O.C24 |
45502 | Cn1c(CO)cnc1[S+]([O-])Cc1ccc(Cl)cc1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S+1][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cn1c2cnc1[S+]([O-])C3.c13ccc(Cl)cc1.C2O |
45505 | CCOC(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | C2(=O)CS(=O)(=O)c1ncc(Cl)cc1Cl.CC3.O23 |
45508 | Cc1ccc(-n2ccc(-c3nn(-c4ccccc4)ccc3=O)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c17nn6ccc1=O.Cc1ccc5cc1.n15ccc7n1.c16ccccc1 |
45509 | O=c1ccn(-c2ccc(Cl)cc2)nc1-c1cc[nH]n1 | [O][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][=C][NH1][N][=Ring1][Branch1] | O=c1ccn3nc14.c13ccc(Cl)cc1.c14cc[nH]n1 |
45511 | O=C1CCSc2ccc(Cl)cc2N1Cc1ccccc1 | [O][=C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CCSc2ccc(Cl)cc2N1C3.c13ccccc1 |
45512 | O=C1CCSc2ccc(Cl)cc2N1Cc1ccc(F)cc1 | [O][=C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CCSc2ccc(Cl)cc2N1C3.c13ccc(F)cc1 |
45513 | O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(F)c1 | [O][=C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=C1CCSc2ccc(Cl)cc2N1C3.c13cccc(F)c1 |
45514 | COc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | C5N1C(=O)CCSc2ccc(Cl)cc21.c14ccc5cc1.CO4 |
45515 | CC(C)(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O] | n12ncc(Cl)c(Cl)c1=O.CC(C)(C)C(=O)C2 |
45516 | FC(F)(F)c1cnc(OCc2cncs2)c(Cl)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch1][#Branch2][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C] | c16cnc4c(Cl)c1.c15cncs1.FC6(F)F.O34.C35 |
45518 | O=S(=O)(CCOc1ccccc1)c1nnc(-c2ccccc2)o1 | [O][=S][=Branch1][C][=O][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | O=S(=O)(CC3)c1nnc5o1.c14ccccc1.c15ccccc1.O34 |
45519 | O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c15nnc6o1.c16ccco1.O=C4C3.S35 |
45520 | O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CO)CC1 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][Branch1][C][F][Branch1][Ring1][C][O][C][C][Ring1][=Branch2] | c13ccc(Cl)c(Cl)c1.N12CCC4(F)CC1.O=C23.C4O |
45521 | Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1 |
45522 | CC1CN(C(=O)c2snnc2-c2ccccc2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN3CC(C)O1.c14snnc15.c15ccccc1.C34=O |
45523 | CNC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc9cc1.c1%10ccccc1.C48=O.C35=O.CN4.C79.N57.O36.C6%10 |
45524 | CCOC(=O)c1ccc(-n2cc(C(=O)c3cccs3)nn2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c18ccc9cc1.n19cc6nn1.c17cccs1.C48=O.C67=O.CC5.O45 |
45525 | O=C(Nc1ccc(Cl)cc1)NC(CO)c1ccccc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(Cl)cc1.c16ccccc1.C46CO.O=C23.N25.N34 |
45526 | CNC(=O)C(NC(=O)c1ccc(F)cc1F)C(C)(C)C | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15ccc(F)cc1F.C35=O.CN2.N34 |
45527 | O=C(NC1CCCCC1)NC(CO)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCCC1.c16ccccc1.C46CO.O=C23.N25.N34 |
45528 | CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)(C)C | [C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15ccc(Cl)cc1.C35=O.CN2.N34 |
45529 | CNC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)(C)C | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15cccc6c1.C6(F)(F)F.C35=O.CN2.N34 |
45530 | Cc1nccc2nc(Oc3ccc(C#N)cc3)ccc12 | [C][C][=N][C][=C][C][=N][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | Cc1nccc2nc4ccc12.c15ccc(C#N)cc1.O45 |
45531 | CNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)(C)C | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15c(F)cccc1F.C35=O.CN2.N34 |
45533 | CNC(=O)C(NC(=O)Nc1ccc(C)cc1)C(C)(C)C | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)(C)C.c16ccc(C)cc1.C34=O.CN2.N35.N46 |
45535 | CC(=O)n1cc(-c2ncc(C(F)(F)F)cc2Cl)cn1 | [C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=N][Ring1][S] | CC(=O)n1cc4cn1.c14ncc3cc1Cl.C3(F)(F)F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.