ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
38448 | O=S(=O)(c1ccc(Cl)cc1)N1CCn2c1nc1ccccc12 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCn2c1nc1ccccc12.O=S3(=O)c1ccc(Cl)cc1 |
38449 | C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C | [C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=C][C][Ring1][S][Branch1][C][C][C] | C=C1C26CCC(C2)C1(C)C.c17ccco1.C46=O.N45.C57 |
38450 | Cc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5cc1.c17nnnn16.c16ccccc1.C3(=O)C4C.N35.S47 |
38451 | O=C1OCCC1Sc1nnnn1-c1ccccc1 | [O][=C][O][C][C][C][Ring1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCCC14.c13nnnn12.c12ccccc1.S34 |
38452 | CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P] | c18ccc(Cl)cc1Cl.N14CCN5CC1.C34=O.C56=O.CC7.O37.N68 |
38453 | CC=C(C)c1nnc(NC(=O)Cc2ccccc2)s1 | [C][C][=C][Branch1][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | C=5(C)c1nnc4s1.c16ccccc1.C3(=O)C6.CC=5.N34 |
38454 | CC(C)(C)c1ccc(OCCn2cncn2)c(Cl)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | c16ccc4c(Cl)c1.n15cncn1.CC6(C)C.C3C5.O34 |
38455 | CC(C)(C)C(=O)Nc1nnc(CC(=O)N2CCCCC2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | CC(C)(C)C3=O.c15nnc6s1.N14CCCCC1.C6C4=O.N35 |
38457 | CCOC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c17ccccc18.c18ccccc1.C34=O.C57=O.CC6.O36 |
38458 | CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C][C] | c19ccc2c(c1)OCO2.c17ccc%10cc18.C4%10=O.CC5.O57.N49.O68.C6C |
38459 | O=C(Cc1ccccc1)Nc1nnc(CSc2ccccc2)s1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c17ccccc1.c15nnc6s1.c18ccccc1.O=C3C7.N35.C46.S48 |
38460 | Cc1cc(Br)ccc1OCCn1cncn1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1cc(Br)ccc13.n14cncn1.C2C4.O23 |
38461 | CCOc1ccc(-c2nc(-c3ccccn3)no2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P][O][C][C] | c16ccc9cc17.c19nc8no1.c18ccccn1.CC4.O46.O57.C5C |
38463 | CC=C(C)c1nnc(NC(=O)CSc2ccc(Cl)cc2)s1 | [C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][P] | C=6(C)c1nnc5s1.c17ccc(Cl)cc1.C3(=O)C4.CC=6.N35.S47 |
38464 | CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C][C] | c16ccc9cc17.c1%10ccc(F)cc1.C39=O.CC4.O46.N38.C8%10.O57.C5C |
38465 | CCC(=O)Nc1nnc(COc2ccc(OC)cc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][#C] | c15ccc6cc1.c17nnc8s1.CCC3=O.N37.C48.O45.O6C |
38467 | O=C(CNC(=O)c1ccco1)OCc1c(Cl)cccc1Cl | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c17c(Cl)cccc1Cl.c16ccco1.O=C2C5.C36=O.N35.O24.C47 |
38468 | C=CCc1ccc(OCCn2cncn2)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c17ccc4c5c1.n16cncn1.C=CC7.C3C6.O34.O5C |
38469 | CCCC(CCC)c1nnc(NC(=O)c2ccco2)s1 | [C][C][C][C][Branch1][Ring2][C][C][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N] | CCCC6CCC.c16nnc4s1.c15ccco1.C35=O.N34 |
38470 | CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1][O][C][C] | c17ccc%11cc18.c19ccccc1%10.C3%11=O.C4(C)=O.CC5.O57.N39.N4%10.O68.C6C |
38471 | CC(=O)Nc1ccccc1-c1nn2c(C)csc2nc1=O | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][C][Ring1][#Branch2][=O] | c15nn2c(C)csc2nc1=O.c14ccccc15.CC3=O.N34 |
38473 | O=C(c1ccccc1-c1ccccc1)N1CCOCC1 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc14.c14ccccc1.N12CCOCC1.O=C23 |
38474 | CCC(=O)Nc1nnc(Cc2ccccc2C)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][=N] | c16ccccc1C.c14nnc5s1.CCC3=O.N34.C56 |
38476 | FC(F)(F)c1cccc(OCCn2cncn2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][=C] | c16cccc4c1.n15cncn1.FC6(F)F.C3C5.O34 |
38479 | CCOC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | N14CCN5CC1.C5(=O)CC7.C17CCCC1.C34=O.CC6.O36 |
38480 | CCOC(=O)Nc1nnc(Cc2cccc(Br)c2)s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][=N] | c18cccc(Br)c1.c16nnc7s1.C34=O.CC5.O35.N46.C78 |
38481 | O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(F)cc1Cl.c14nnc6s1.c15ccco1.O=C35.N34 |
38482 | CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P][O][C][C] | c16ccc9cc17.N13CCC8CC1.C39=O.C8(N)=O.CC4.O46.O57.C5C |
38483 | CC(=O)Nc1ccccc1NC(=O)CCC1CCCC1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | c14ccccc15.C3(=O)CC6.C16CCCC1.CC2=O.N24.N35 |
38484 | O=C(OCc1c(Cl)cccc1Cl)c1cnccn1 | [O][=C][Branch1][#C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15c(Cl)cccc1Cl.c14cnccn1.O=C24.O23.C35 |
38485 | Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | Nc1ccccc14.N14CCN3CC1.c15ccc(Cl)cc1.C35=O |
38486 | COc1ccc(NC(=O)CCC2CCCC2)cc1OC | [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][O][C] | c14ccc6cc15.C3(=O)CC7.C17CCCC1.CO4.N36.O5C |
38487 | CCOc1ccc(C(=O)N2C(C)CCCC2C)cc1OCC | [C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Ring1][S][O][C][C] | c16ccc8cc17.N13C(C)CCCC1C.C38=O.CC4.O46.O57.C5C |
38488 | NC(=O)C1CCN(C(=O)CCC2CCCC2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | C14CCN3CC1.C3(=O)CC5.C15CCCC1.NC4=O |
38489 | O=C(NCc1ccccn1)c1ccccc1-c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c15ccccn1.c16ccccc1.O=C24.N23.C35 |
38490 | CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P][O][C][C] | c16ccc8cc17.c18nc9no1.c19cccnc1.CC4.O46.O57.C5C |
38491 | c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.c1ccc9cc1.n18cncn1.C5C8.C49.O46.O57 |
38492 | CCOC(=O)C1CCN(C(=O)CCC2CCCC2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | C16CCN4CC1.C4(=O)CC7.C17CCCC1.C36=O.CC5.O35 |
38493 | COc1cc(NC(=O)CCC2CCCC2)cc(OC)c1 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14cc5cc6c1.C3(=O)CC7.C17CCCC1.CO4.N36.O5C |
38494 | CCC(c1ccccc1)c1nnc(NC(=O)OC)s1 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2] | c16ccccc1.c15nnc4s1.CCC56.C23=O.N34.O2C |
38495 | CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12 | [C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | c13nnc2c(n1)[nH]c1ccc(Cl)cc12.CS3 |
38497 | O=C(Nc1nnc(CC(=O)N2CCOCC2)s1)c1cccs1 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | c15nnc7s1.N14CCOCC1.c16cccs1.C7C4=O.O=C36.N35 |
38498 | CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1 | [C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | S7(=O)(=O)c1ccc5cc1.N13CCCC1.CCC6C.C4C3=O.N67.O45 |
38499 | CCOC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C] | S7(=O)(=O)c1cc(F)ccc16.N14CCN7CC1.C34=O.CC5.O35.O6C |
38500 | CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c14cn5nc16.c15ccccc1.c16cccs1.CN3C.C34=O |
38501 | COC(=O)COc1cccc(NC(=O)c2ccc(C)cc2)c1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][S] | c16cccc7c1.c18ccc(C)cc1.C3(=O)C5.C48=O.CO3.O56.N47 |
38502 | CC12CCC(C(=O)N3CCCCCC3)(CC1=O)C2(C)C | [C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][Branch1][=Branch1][C][C][Ring1][#C][=O][C][Ring1][P][Branch1][C][C][C] | CC12CCC5(CC1=O)C2(C)C.N14CCCCCC1.C45=O |
38503 | COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][S][C][C][=C][Ring2][Ring1][Ring2][O][C] | C6(=O)n1nc8nc17.c14ccc6cc15.c18ccco1.CO4.S7C.O5C |
38505 | O=C(Nn1cnnc1)c1cn(-c2ccccc2)nc1-c1ccncc1 | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C3Nn1cnnc1.c13cn4nc15.c14ccccc1.c15ccncc1 |
38506 | CCC(=O)n1nc(-c2ccc(OC)cc2)nc1SC | [C][C][C][=Branch1][C][=O][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][=N][S][C] | CCC(=O)n1nc5nc14.c15ccc3cc1.O3C.S4C |
38507 | Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1nnc2cc6ccc21.N15CCC7C1.c17ccccc1.C56=O |
38508 | COc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F | [C][O][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | c14cc(S6(=O)=O)ccc1F.c17ccc2c(c1)OCO2.CO4.N56.C57 |
38509 | Cn1nnc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1nnc2cc7ccc21.N15CCN6CC1.c16ccccc1.C57=O |
38510 | Cc1cc(C)cc(C(=O)N2CCC(C(N)=O)CC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | Cc1cc5cc(C)c1.N13CCC4CC1.C35=O.C4(N)=O |
38511 | COc1ccc(S(=O)(=O)n2ccc(C)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | c13ccc(S(=O)(=O)n2ccc(C)n2)cc1.CO3 |
38512 | Cc1nc2ccc(C(=O)N3CCC(c4ccccc4)C3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nc2ccc6cc2s1.N15CCC7C1.c17ccccc1.C56=O |
38513 | CSc1nc(-c2ccco2)nn1C(=O)c1ccc(F)cc1 | [C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nc5nn1C3=O.c13ccc(F)cc1.c15ccco1.CS4 |
38514 | N#Cc1nc(COc2ccccc2Cl)oc1NC1CC1 | [N][#C][C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=Ring1][=C][N][C][C][C][Ring1][Ring1] | N#Cc1nc7oc15.c14ccccc1Cl.C16CC1.C37.O34.N56 |
38515 | Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc6cc1C.c16nn5cc14.c15ccccc1.C4(N)=O |
38516 | CN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | CN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 |
38517 | CC(C)CNC(=O)c1cccc(NC(=O)CSc2ccccc2)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c18cccc7c1.c19ccccc1.CC(C)C5.C4(=O)C6.C38=O.N35.N47.S69 |
38518 | CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16cc2ccccc2o1.c14cn5nc16.c15ccccc1.CN3C.C34=O |
38519 | CN(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN5CC1.c15ccc(Cl)cc1.CN3C.C34=O |
38520 | Cc1nc2ccc(C(=O)Nc3nncs3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][=C][S][Ring1][P] | Cc1nc2ccc6cc2s1.c15nncs1.C46=O.N45 |
38521 | N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccncc1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N#Cc1nc7oc16.c14cccc(Cl)c1.c18ccncc1.C37.O34.N56.C58 |
38522 | NC(=O)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 | [N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cn4nc15.c15cccc(Cl)c1.c14ccccc1.NC3=O |
38525 | O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccco1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c15cn6nc17.c16ccccc1.c14nccs1.c17ccco1.O=C35.N34 |
38526 | COC(=O)Cc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c18ccc6cc1.C3(=O)C9.C58=O.C4(C)=O.CO3.N57.O46 |
38527 | COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c12ccc(F)cc1S4(=O)=O.c15cccnc1.CO2.N34.C35 |
38528 | N#CC(C(=O)NCc1cccs1)c1ccccc1 | [N][#C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC5C2=O.c15ccccc1.c14cccs1.N23.C34 |
38530 | CC(C)N1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC(C)N1C(=O)C(O)(CC3=O)c2ccccc21.c13cccnc1 |
38531 | O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCC1 | [O][=C][Branch2][Ring1][=Branch1][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15c(Cl)cc(Cl)c2cccnc12.N14CCCC1.O=C34.O35 |
38532 | CCC(=O)Oc1ccc(-c2nc3ccccc3c(=O)o2)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=C][Ring1][P] | c16nc2ccccc2c(=O)o1.c15ccc6cc1.CCC4=O.O45 |
38533 | CNc1oc(COc2ccc(Cl)cc2)nc1C#N | [C][N][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N] | c15oc6nc1C#N.c14ccc(Cl)cc1.CN5.C36.O34 |
38534 | CCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)c(C)c1C | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | c14ccc(S5(=O)=O)c(C)c1C.N15CC(C)OC(C)C1.CC3.O34 |
38536 | Cc1cc(Cl)c(S(=O)(=O)N2CCCCC2)cc1OCC(N)=O | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][O][C][C][Branch1][C][N][=O] | Cc1cc(Cl)c(S5(=O)=O)cc14.N15CCCCC1.C3C(N)=O.O34 |
38537 | COC(=O)c1cccc(NC(=O)CSc2ccccc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c17cccc6c1.c18ccccc1.C4(=O)C5.C37=O.CO3.N46.S58 |
38538 | COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=C][Branch1][Ring1][S][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c17nc6n(C5=O)n1.c14ccc7cc1.c15ccco1.CO4.S6C |
38539 | COC(=O)NC1c2ccccc2Oc2ccc(OC)cc21 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][S] | N4C1c2ccccc2Oc2ccc5cc21.C34=O.CO3.O5C |
38540 | CN(C)S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 | [C][N][Branch1][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] | S4(=O)(=O)c1ccc5cc1.c16cccs1.CN4C.C36=O.N35 |
38541 | CN(C)S(=O)(=O)N1CCN(C(=O)c2cccs2)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | CN(C)S(=O)(=O)N1CCN3CC1.c14cccs1.C34=O |
38542 | CCOc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1C | [C][C][O][C][=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][S][C] | c14ccc(S5(=O)=O)c(C)c1C.N15CCCCC1.CC3.O34 |
38543 | Nc1nc(NCc2ccccc2)nn1-c1ccccc1 | [N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccccc1.c16ccccc1.N34.C35 |
38544 | CC(=O)c1cn(C(C)C(=O)NCc2ccco2)c2ccccc12 | [C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c15cn6c2ccccc12.C6(C)C3=O.c17ccco1.CC5=O.N34.C47 |
38546 | Cn1c(=O)c2ncn(CC(=O)Nc3cccc(O)c3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.c15cccc(O)c1.C6C4=O.N45 |
38547 | COc1ccc(C2(C(=O)NC3CCCCC3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.C178CCOCC1.C16CCCCC1.C47=O.CO5.N46 |
38548 | CC(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16cccc(O)c1.CC(C)CC3=O.C47=O.N35.N46 |
38549 | COc1ccc(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c12ccc4cc1S3(=O)=O.N13CC(C)OC(C)C1.C4(C)C.CO2 |
38551 | O=C(Nc1cccc(O)c1)c1ccc(NC(=O)c2cccs2)cc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c15cccc(O)c1.c18ccc6cc1.c17cccs1.O=C38.C47=O.N35.N46 |
38552 | CCC1CCCCN1C(=O)c1cc2cc(OC)ccc2oc1=O | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c15cc2cc4ccc2oc1=O.C16CCCCN13.C35=O.CC6.O4C |
38553 | COc1ccc(C2(C(=O)N3CCOCC3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.C167CCOCC1.N14CCOCC1.C46=O.CO5 |
38554 | Cc1ccc(C)c(S(=O)(=O)Nc2cccnc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][P] | Cc1ccc(C)c(S3(=O)=O)c1.c14cccnc1.N34 |
38555 | COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc5cc1.c16cccs1.C3(=O)C7.C46=O.CO3.N45 |
38556 | CN(C)c1nc(C(=O)Nc2ccccc2)nc(N(C)C)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | c14nc5nc7n1.c16ccccc1.CN4C.C37=O.N5(C)C.N36 |
38559 | CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccccc1 | [C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc4nn1S(=O)(=O)c1ccccc1.c14ccco1.CS3 |
38560 | Cc1cc(C)c(S(=O)(=O)n2ccc(C)n2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1cc(C)c(S(=O)(=O)n2ccc(C)n2)c(C)c1 |
38561 | Cc1ccc(C(=O)NCC2OCCc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C5C1OCCc2ccccc21.Cc1ccc6cc1.C46=O.N45 |
38562 | N#Cc1nc(COc2ccccc2)oc1N1CCOCC1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | N#Cc1nc6oc15.c14ccccc1.N15CCOCC1.C36.O34 |
38563 | O=C(Nc1nncs1)C1COc2ccccc2O1 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14nncs1.O=C35.N34 |
38564 | COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c18cccnc1.C5C3=O.S6(C)(=O)=O.N567.CO4.N38 |
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