ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
9399 | CC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C] | c14ccc(Cl)cc1Cl.c13nnn4c1C.CC3=O |
9400 | CC(=O)c1nnn(-c2cc(Cl)ccc2Cl)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C] | c14cc(Cl)ccc1Cl.c13nnn4c1C.CC3=O |
9401 | CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N | [C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][#N] | c14nc5cc3c1C#N.c15ccco1.C3(F)(F)F.CS4 |
9404 | CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][C][=Ring1][=C][C] | c14ccc(Cl)cc1C#N.c13nnn4c1C.CC3=O |
9405 | Cc1noc(C)c1S(=O)(=O)Nc1ccccc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c1S2(=O)=O.c13ccccc1.N23 |
9406 | CC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1C | [C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C] | c14ccc(Cl)cc1Cl.c13cnn4c1C.CC3=O |
9407 | N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | N#Cc1ccc(S3(=O)=O)cc1.C14CCCCNC1=O.N34 |
9410 | O=c1c2cnc3c(Cl)cccc3c2nc2sccn12 | [O][=C][C][=C][N][=C][C][Branch1][C][Cl][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][=C][S][C][=C][N][Ring2][Ring1][C][Ring1][Branch1] | O=c1c2cnc3c(Cl)cccc3c2nc2sccn12 |
9411 | C#Cc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(C#N)cc1.C#Cc1cccc4c1.N34 |
9413 | COc1ccc(C(=O)N2CCOCC2)cc1Br | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Br] | c14ccc5cc1Br.N13CCOCC1.C35=O.CO4 |
9414 | COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.C7CC1=CCCCC1.C38=O.CO4.N37.O5C.O6C |
9417 | CC(=O)NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c18ccccc1.CC3=O.C45=O.N36.N47.N58 |
9418 | Cc1ccc(OC(=O)CCC(=O)N2CCc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N15CCc2ccccc21.Cc1ccc6cc1.C4(=O)CCC5=O.O46 |
9419 | O=S(=O)(NCc1ccc(F)cc1F)c1ccc(F)cc1F | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1ccc(F)cc1F.c14ccc(F)cc1F.N23.C24 |
9423 | COc1cc(C(=O)NC(C)(C)C)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13cc7cc4c15.C6(C)(C)C.C27=O.CO3.N26.O4C.O5C |
9424 | CNC(=O)Nc1cc(NC(=O)NC)cc(C(F)(F)F)c1 | [C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] | c16cc7cc8c1.C8(F)(F)F.C23=O.C45=O.CN2.N36.N47.N5C |
9425 | NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [N][C][=Branch1][C][=O][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] | c14ccc(S3(=O)=O)cc1.N13CCOCC1.NC4=O |
9427 | COc1cc(C(=O)N2CCc3ccccc32)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc8cc6c17.N14CCc2ccccc21.C48=O.CO5.O6C.O7C |
9429 | COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccc(Cl)cc1.C3C2=O.CO4.O35.N26 |
9430 | COc1ccccc1OCC(=O)N1CCc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c15ccccc16.C4C3=O.CO5.O46 |
9431 | COc1ccccc1OCC(=O)Nc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.C3C2=O.CO4.O35.N26 |
9433 | O=S(=O)(NCCC1CC1(Cl)Cl)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S3(=O)c1ccccc1.C14CC1(Cl)Cl.C2C4.N23 |
9435 | CS(=O)(=O)Nc1ccc(Oc2c(C#N)cccc2C#N)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][C][#N][C][=C][Ring1][P] | c14c(C#N)cccc1C#N.c16ccc3cc1.CS5(=O)=O.N56.O34 |
9436 | CC(=O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1C | [C][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C] | c13cnn5c1C.c15ccc4cc1.C4(F)(F)F.CC3=O |
9438 | CC(C)(CO)NC(=O)c1cccc(C(=O)NC(C)(C)CO)c1F | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][=C][F] | c16cccc7c1F.CC4(C)CO.C5(C)(C)CO.C26=O.C37=O.N24.N35 |
9441 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c18ccccc1.C3(=O)C8.N456.CC4.C5C.N37 |
9443 | COc1ccccc1OCC(=O)Nc1ccc(NC(C)=O)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c15ccccc16.c17ccc8cc1.C4C2=O.C3(C)=O.CO5.O46.N27.N38 |
9444 | CN(C)C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c14nn5c(=O)c2ccccc12.c15ccc(Cl)cc1.CN3C.C34=O |
9445 | NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 | [N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c13nn4c(=O)c2ccccc12.c14ccc(Cl)cc1.NC3=O |
9446 | COc1ccccc1OCC(=O)NCCC1=CCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C6CC1=CCCCC1.c14ccccc15.C3C2=O.CO4.O35.N26 |
9447 | CN(C)c1cc(-c2cccs2)oc(=O)c1Cl | [C][N][Branch1][C][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Branch1][C][=O][C][=Ring1][N][Cl] | c13cc4oc(=O)c1Cl.c14cccs1.CN3C |
9449 | CN(C)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c14nn5c(=O)c2ccccc12.c15ccccc1.CN3C.C34=O |
9450 | Cc1cc(OCC(=O)Nc2ccc(C(N)=O)cc2)ccc1C(C)C | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] | Cc1cc5ccc18.c16ccc7cc1.C4C3=O.C7(N)=O.C8(C)C.O45.N36 |
9452 | O=S(=O)(c1ccccc1)n1ccc2ccccc21 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=S(=O)(c1ccccc1)n1ccc2ccccc21 |
9453 | CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S] | c15ccc6cc1.c17ccccc1C.CC3=O.C47=O.N35.N46 |
9455 | COc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15cccc(C#N)c1.c14ccc6cc1.C6C3=O.CO4.N35 |
9456 | COc1ccc(OCC(F)(F)F)c(C(=O)Nc2cccnc2)c1 | [C][O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15ccc6c8c1.c17cccnc1.C4C(F)(F)F.C38=O.CO5.O46.N37 |
9457 | CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][N][=C][Ring1][O][C][=C][Ring2][Ring1][C][N] | c17ccc5cc1N.c16ccc8c(N)c1.CC3=O.C4(C)=O.N37.O56.N48 |
9458 | Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC(C)OC(C)C1 | [C][C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | Cc1[nH]c2c(C)cccc2c(=O)c14.N13CC(C)OC(C)C1.C34 |
9459 | CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | S5(=O)(=O)c1ccc6cc1.CC3=O.C47=O.C17CC1.N35.N46 |
9460 | CS(=O)(=O)N(CCc1ccc(Cl)cc1)S(C)(=O)=O | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)cc1.CS3(=O)=O.S4(C)(=O)=O.N234.C2C5 |
9461 | Cc1c(Cc2ccccc2)sc(NC(=O)C2CC2)c1C(N)=O | [C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] | Cc1c7sc4c16.c18ccccc1.C35=O.C15CC1.C6(N)=O.C78.N34 |
9464 | CC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C | [C][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][C][=N][Ring1][O][C][=Ring1][S][C] | c15cc4cc(C)n1.c13cnn5c1C.C4(F)(F)F.CC3=O |
9466 | COc1ccc(C(=O)N(C)Cc2ccccc2)cc1Br | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Br] | c14ccc6cc1Br.c17ccccc1.C36=O.N35C.CO4.C57 |
9467 | CCOC(=O)Cc1nc(N)ncc1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C] | c17nc(N)ncc16.C2(=O)C7.C36=O.CC4.O24.O35.C5C |
9468 | Cc1cc(Br)cc(Br)c1OCC(N)=O | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][C][Branch1][C][N][=O] | Cc1cc(Br)cc(Br)c13.C2C(N)=O.O23 |
9469 | CCN(CC)C(=O)c1ccc(C)c(Br)c1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(C)c(Br)c1.N234.C25=O.CC3.C4C |
9470 | Cc1ccc(C(=O)N2CCOCC2)cc1Br | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Br] | Cc1ccc4cc1Br.N13CCOCC1.C34=O |
9472 | Cc1ccc(C)c(OCC(=O)n2nc(C)cc2C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C3C(=O)n1nc(C)cc1C.Cc1ccc(C)c4c1.O34 |
9473 | Cc1ccc(-c2nc(NC(=O)c3ccco3)sc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c17nc5sc1C.c16ccco1.C46=O.N45 |
9474 | CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][O][C][C] | c16ccc9cc17.c18nccs1.C9C3=O.CC4.O46.N38.O57.C5C |
9475 | Nc1n[nH]c(NCc2c(Cl)cccc2Oc2ccccc2)n1 | [N][C][=N][NH1][C][Branch2][Ring1][#Branch1][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c17c3cccc1Cl.Nc1n[nH]c6n1.c14ccccc1.N56.C57.O34 |
9476 | CCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][=C][O] | c17nn8cc1O.c18ccc6cc1.C37=O.CC4.O34.O56.C5C |
9477 | CCOC(=O)c1nn(-c2ccc(Br)cc2)cc1O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][N][O] | c15nn6cc1O.c16ccc(Br)cc1.C35=O.CC4.O34 |
9478 | CC1(C)C2CCC1(CS(=O)(=O)Nc1cccc(F)c1)C(=O)C2 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | CC1(C)C2CCC15C(=O)C2.c14cccc(F)c1.C5S3(=O)=O.N34 |
9479 | O=c1[nH]ccn(-c2cccc(C(F)(F)F)c2)c1=O | [O][=C][NH1][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][=O] | O=c1[nH]ccn4c1=O.c14cccc3c1.C3(F)(F)F |
9480 | CC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][Ring1][N][C][Ring2][Ring1][Ring1] | CC1CCc2c(sc3ncnc5c23)C1.N15CCOCC1 |
9481 | Cc1cc(C(F)(F)F)cc(-n2cc(C#N)c(N)n2)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][#C][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][Branch2][=N][Ring2][Ring1][C] | Cc1cc3cc4n1.n14cc(C#N)c(N)n1.C3(F)(F)F |
9482 | CN(C(=O)Nc1ccccc1)n1cnc2ccsc2c1=O | [C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | CN(C3=O)n1cnc2ccsc2c1=O.c14ccccc1.N34 |
9483 | O=C(CSc1nnc2sc3ccccc3n12)c1ccco1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | c16nnc2sc3ccccc3n12.c15ccco1.O=C5C4.S46 |
9484 | Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 | [C][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Branch1][=Branch2][S][C][Ring1][Branch1][=N][Ring2][Ring1][C][C][C][C][Ring1][Branch2] | Cc1nc4c2c3c(sc2n1)CCC3.n14cnc2ccccc21 |
9485 | CN(n1cnc2ccsc2c1=O)S(C)(=O)=O | [C][N][Branch1][#C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][S][Branch1][C][C][=Branch1][C][=O][=O] | CN(n1cnc2ccsc2c1=O)S(C)(=O)=O |
9487 | CC(=O)c1sc(-c2ccc(F)cc2F)nc1C | [C][C][=Branch1][C][=O][C][S][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=Ring1][=N][C] | c14ccc(F)cc1F.c13sc4nc1C.CC3=O |
9491 | CC1CCc2c(sc(N3CCCC3=O)c2C#N)C1 | [C][C][C][C][C][=C][Branch2][Ring1][C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][O][C][#N][C][Ring1][P] | CC1CCc2c(sc4c2C#N)C1.N14CCCC1=O |
9492 | Cc1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc6c2c1C.c17ccc2c(c1)OCO2.N56.C57 |
9495 | Cc1ccccc1NS(=O)(=O)CC12CCC(CC1=O)C2(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C] | C125CCC(CC1=O)C2(C)C.Cc1ccccc14.S3(=O)(=O)C5.N34 |
9498 | Cc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C126CCC(CC1=O)C2(C)C.Cc1cccc5c1.S4(=O)(=O)C6.N45 |
9499 | O=S(=O)(c1ccccc1)c1ccc(-c2ccn[nH]2)cc1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O] | O=S(=O)(c1ccccc1)c1ccc3cc1.c13ccn[nH]1 |
9500 | Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | C126CCC(CC1=O)C2(C)C.Cc1ccc5cc1.S4(=O)(=O)C6.N45 |
9502 | CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(Cl)cc1)C(=O)C2 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | CC1(C)C2CCC15C(=O)C2.c14ccc(Cl)cc1.C5S3(=O)=O.N34 |
9503 | Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)cc1.c14cccc5c1.C5(N)=O.N34 |
9505 | CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(F)cc1)C(=O)C2 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | CC1(C)C2CCC15C(=O)C2.c14ccc(F)cc1.C5S3(=O)=O.N34 |
9506 | COc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | C127CCC(CC1=O)C2(C)C.c14ccc6cc1.S5(=O)(=O)C7.CO4.N56 |
9507 | CC(C)(C)n1ccc(-c2cc(F)cc(F)c2O)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][Branch1][S][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][=N][Ring1][=C] | c14cc(F)cc(F)c1O.n13ccc4n1.CC3(C)C |
9509 | Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][C] | C126CCC(CC1=O)C2(C)C.Cc1ccc5cc1C.S4(=O)(=O)C6.N45 |
9510 | CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccccc1.CC3=O.C47C.N36.N45 |
9511 | Cc1cccc(C(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.N14CCN5CC1.c17cccc(C)c1.C46=O.C57=O |
9513 | Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C126CCC(CC1=O)C2(C)C.Cc1ccc5c(C)c1.S4(=O)(=O)C6.N45 |
9518 | CCC(=O)Nc1cccc2c(NC(=O)CC)cccc12 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Ring1][#C][Ring1][O] | c15cccc2c6cccc12.CCC3=O.C4(=O)CC.N35.N46 |
9520 | CCOc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c19csc7n1.c18ccco1.C48=O.CC5.O56.N47 |
9521 | CC(=O)N(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccc(F)cc1.CC3=O.N35C.C47=O.N46 |
9522 | CC(=O)N(C)c1ccc(NC(=O)COc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc8cc1.c16ccccc1.C4(=O)C5.CC3=O.N37C.N48.O56 |
9524 | N#Cc1cc2c(nc1SCC(=O)c1ccccc1)CCC2 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P] | N#Cc1cc2c(nc15)CCC2.c14ccccc1.C3C4=O.S35 |
9525 | CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P] | S3(=O)(=O)c1ccc(N)cc1.c15cccc4c1.CC5=O.N34 |
9527 | COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | C3(=O)CCC4=O.c17ccc5cc1.c16ccccc1.CO3.N47.O56 |
9528 | COC(=O)CCC(=O)Nc1ccc(N(C)C(C)=O)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][O] | C2(=O)CCC3=O.c15ccc6cc1.N46C.C4(C)=O.CO2.N35 |
9534 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.c18ccco1.N456.C38=O.CC4.C5C.N37 |
9535 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.c18cccs1.N456.C38=O.CC4.C5C.N37 |
9536 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c18ccc(C)cc1.N456.C38=O.CC4.C5C.N37 |
9541 | Cc1ccccc1OCC(=O)N1CCc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.Cc1ccccc15.C4C3=O.O45 |
9542 | O=C(COc1ccccc1)N1CCc2ccccc21 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c15ccccc1.O=C3C4.O45 |
9543 | CCN(CC)S(=O)(=O)c1ccc(NC(C)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc6cc1.N345.C2(C)=O.CC3.C4C.N26 |
9544 | COC(=O)c1cccc(NC(=O)NC(C)(C)C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C] | c17cccc6c1.C5(C)(C)C.C27=O.C34=O.CO2.N36.N45 |
9547 | O=C(CCCC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C2CCCC3=O.c14ccc(F)cc1.c15ccc(F)cc1.N34.N25 |
9551 | O=C(c1ccc(C(=O)N2CCCCCC2)cc1)N1CCCCCC1 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][C][C][C][C][C][Ring1][#Branch1] | c15ccc6cc1.N14CCCCCC1.N13CCCCCC1.O=C35.C46=O |
9552 | COc1ccc(C(=O)NCC2CCCO2)cc1Br | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][Br] | c14ccc6cc1Br.C17CCCO1.C36=O.CO4.N35.C57 |
9553 | CC1c2ccsc2CCN1C(=O)c1cccs1 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC1c2ccsc2CCN13.c14cccs1.C34=O |
9554 | Nc1ncnc2c1c1nc3ccccc3nc1n2Cc1ccccc1 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ncnc2c1c1nc3ccccc3nc1n24.c15ccccc1.C45 |
9556 | Nc1ncnc2c1c1nc3ccccc3nc1n2CCc1ccccc1 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ncnc2c1c1nc3ccccc3nc1n24.c15ccccc1.C4C5 |
9557 | O=C(CCCC(=O)NC1CCCCC1)NC1CCCCC1 | [O][=C][Branch1][P][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | O=C2CCCC3=O.C14CCCCC1.C15CCCCC1.N34.N25 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.