ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
31351 | CCOC(=O)C1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c18ccc2oc(C)nc2c1.C19CCN5CC1.C49=O.C56=O.CC7.O47.N68 |
31353 | Cc1cccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccc5cc1.Cc1cccc4n1.C5C(C)C.N34 |
31354 | O=C(Cn1cnc2ccccc2c1=O)NCc1ccco1 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n15cnc2ccccc2c1=O.c16ccco1.O=C3C5.N34.C46 |
31355 | CN(c1ccc(C(=O)N2CCOCC2)cc1)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc6cc1.N13CCOCC1.S4(C)(=O)=O.CN45.C36=O |
31356 | CCN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16nnc7n1.c17ccccc1.c15ccccc1.C3(=O)C6.N345.CC4 |
31357 | CCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c17cccc9c1.C48=O.C39=O.CC5.O56.N47.O3C |
31359 | CC(=O)Nc1ccc(NC(=O)C(C)Sc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccccc1.C4(=O)C5C.CC3=O.N36.N47.S58 |
31360 | CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][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.C15CCCCCC1.C3C2=O.CN34.N25 |
31361 | CCc1ccc(OCC(=O)Nc2cccnc2)c(Br)c1 | [C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] | c17ccc5c(Br)c1.c16cccnc1.C4C3=O.CC7.O45.N36 |
31362 | CCOC(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.C18CCN7CC1.S7(C)(=O)=O.C34=O.C58=O.CC6.O36 |
31363 | COc1ccc(S(=O)(=O)N2CCCCC2)c(Cl)c1Cl | [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][Cl][=C][Ring1][S][Cl] | c13ccc(S4(=O)=O)c(Cl)c1Cl.N14CCCCC1.CO3 |
31364 | CN(c1cccc(NC(=O)COc2ccccc2)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc8c1.c15ccccc1.C3(=O)C4.S6(C)(=O)=O.CN67.N38.O45 |
31367 | Cc1nc2cc(NC(=O)Nc3cccnc3)ccc2n1C | [C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C] | Cc1nc2cc6ccc2n1C.c17cccnc1.C45=O.N46.N57 |
31368 | O=S(=O)(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | O=S3(=O)c1cccs1.N13CCN4CC1.c14ccc(Cl)cc1 |
31369 | Cn1nnc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=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][Ring2][Ring1][#Branch1] | Cn1nnc2cc8ccc21.c19ccc2c(c1)OCO2.C56=O.N58.N67.C79 |
31370 | Cc1cc(N2CCCCC2)nc(N2CCCCC2)n1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc3nc4n1.N13CCCCC1.N14CCCCC1 |
31371 | COc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1C | [C][O][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][C] | c13ccc(S5(=O)=O)cc1C.c16ccccc1.C46C.CO3.N45 |
31372 | COc1ccccc1NC(=O)CSc1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(F)cc1.C2(=O)C4.CO3.N25.S46 |
31373 | CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c18cccc6c1.n19nnc7n1.c1%10ccccc1.CCC9.C48=O.N47.O56.C5%10 |
31374 | CC(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 | [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][Branch1][C][C][=C][Ring1][S] | c15ccc6c(C)c1.c17ccccc1.CC3=O.C47=O.N35.N46 |
31375 | CCCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | n15nnc4n1.c16ccccc1.c17ccccc1.C3(=O)C67.CCC5.N34 |
31376 | NC(=O)c1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccccc16.c18ccc5cc1.c19ccccc1.NC7=O.C38=O.N36.O45.C49 |
31378 | Cc1cc(C)c(S(=O)(=O)N(C)CC(N)=O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][P] | Cc1cc(C)c(S3(=O)=O)c(C)c1.C2C(N)=O.N23C |
31379 | CCCn1nnc(NC(=O)c2cc3ccccc3o2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][P] | c16cc2ccccc2o1.n17nnc5n1.CCC7.C46=O.N45 |
31380 | COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S6(=O)=O)cc1.c17ccc(F)cc1.C3(=O)C4.CO3.O45.N67 |
31381 | CCOC(=O)N1CCN(C(=O)Nc2ccc3oc(C)nc3c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c19ccc2oc(C)nc2c1.N15CCN6CC1.C45=O.C67=O.CC8.O48.N79 |
31383 | COC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S6(=O)=O)cc1.N16CCCCCC1.C3(=O)C4.CO3.O45 |
31384 | COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C] | c17ccc2c(c1)nc(C)n2C.c15ccccc16.C34=O.CO5.N36.N47 |
31385 | O=C(COc1ccc(CO)cc1)Nc1ccc(F)cc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc6cc1.c15ccc(F)cc1.O=C2C3.O34.C6O.N25 |
31386 | COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c16cc(Cl)ccc1O.c14ccccc15.C3C2=O.CO4.O35.N26 |
31387 | COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c14ccccc15.c16nc(C)c(C)s1.C3C2=O.CO4.O35.N26 |
31388 | O=C(COc1ccccc1CO)Nc1ccccc1 | [O][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c15ccccc1.O=C2C3.O34.C6O.N25 |
31390 | CCCn1nnc(NC(=O)c2cc(Br)ccc2Cl)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15cc(Br)ccc1Cl.n16nnc4n1.CCC6.C35=O.N34 |
31391 | O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(F)cc1.N12CCOCC1.O=C2C3.N34 |
31392 | Cc1cc(C)c(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc(C)c5cc1C.c16c[nH]c(=O)[nH]c1=O.C4C3=O.O45.N36 |
31393 | COC(=O)COc1cccc(NC(=O)c2cccc(C)c2)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][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][S] | c16cccc7c1.c18cccc(C)c1.C3(=O)C5.C48=O.CO3.O56.N47 |
31394 | CCOc1cc(CO)cc(Cl)c1OCc1ccccc1C#N | [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14cc6cc(Cl)c15.c17ccccc1C#N.CC2.O24.C6O.O35.C37 |
31395 | CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][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] | c16ccc2c(c1)OCO2.N15CCC7CC1.CS5(=O)=O.C47=O.N46 |
31396 | Cn1nnc2cc(NC(=O)NC3CCCCC3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2cc6ccc21.C17CCCCC1.C45=O.N46.N57 |
31397 | Cc1cccc(C)c1NC(=O)CSc1ccc(F)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cccc(C)c14.c15ccc(F)cc1.C2(=O)C3.N24.S35 |
31399 | O=C(CSc1ccccc1)Nc1ccccc1O | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c14ccccc1O.c15ccccc1.O=C2C3.S35.N24 |
31400 | CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N14CCC6CC1.c15ccccc1F.CS4(=O)=O.C36=O.N35 |
31401 | CCCn1nnc(NC(=O)c2ccc(Cl)cc2)n1 | [C][C][C][N][N][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c15ccc(Cl)cc1.n16nnc4n1.CCC6.C35=O.N34 |
31402 | Cn1nnc2cc(NC(=O)NCc3ccccc3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1nnc2cc7ccc21.c18ccccc1.C45=O.N47.N56.C68 |
31403 | Cc1cc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)no1 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=N][O][Ring2][Ring1][=Branch1] | c19cccc7c1.Cc1cc6no1.c18ccco1.C49=O.C58=O.N46.N57 |
31404 | Cn1nnc2cc(NC(=O)N3CCCCC3)ccc21 | [C][N][N][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | Cn1nnc2cc6ccc21.N15CCCCC1.C45=O.N46 |
31405 | CSc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cccc5c1.C16CCN4CC1.S4(C)(=O)=O.C36=O.CS7.N35 |
31406 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC2CCCC2)cc1 | [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][C][Ring1][Branch1][C][=C][Ring1][S] | S7(=O)(=O)c1ccc5cc1.C18CCCC1.C4C3=O.CC6C.N67.O45.N38 |
31407 | COc1cc(CO)c(Br)cc1OCc1ccc(F)cc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13cc5c(Br)cc14.c16ccc(F)cc1.CO3.C5O.O24.C26 |
31408 | CS(=O)(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCC6CC1.c15cccc(F)c1.CS4(=O)=O.C36=O.N35 |
31409 | CCCn1nnc(NC(=O)c2cccc(C)c2OC)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=N][Ring1][P] | c16cccc(C)c14.n17nnc5n1.CCC7.C36=O.N35.O4C |
31410 | Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1nnc2cc6ccc21.c17ccc(Cl)cc1.C45=O.N46.N57 |
31411 | Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c17cccc9c1.c16nccs1.C48=O.C59=O.N47.N56 |
31412 | CCCn1nnc(NC(=O)c2ccc3ccccc3c2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c16ccc2ccccc2c1.n17nnc5n1.CCC7.C46=O.N45 |
31413 | Cn1nnc2cc(NC(=O)Nc3ccc(Br)cc3)ccc21 | [C][N][N][=N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1nnc2cc6ccc21.c17ccc(Br)cc1.C45=O.N46.N57 |
31414 | Cc1nc2cc(NC(=O)NCc3ccco3)ccc2n1C | [C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C] | Cc1nc2cc7ccc2n1C.c18ccco1.C45=O.N47.N56.C68 |
31415 | CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc15.c17ccc(F)cc1.CCC4C.C26=O.C37=O.N24.N35 |
31416 | COc1ccc(S(=O)(=O)N(C)C)c(Cl)c1Cl | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][=N][Cl] | c12ccc(S3(=O)=O)c(Cl)c1Cl.N3(C)C.CO2 |
31417 | COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc7c5c1.C18CCN6CC1.S6(C)(=O)=O.C38=O.CO4.N37.O5C |
31418 | COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)nc(C)n2C.c19ccc7cc1.C49=O.C56=O.CO4.N57.N68 |
31420 | COc1cc(CO)cc(Br)c1OCc1ccccc1C#N | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13cc5cc(Br)c14.c16ccccc1C#N.CO3.C5O.O24.C26 |
31421 | O=C(COc1ccc(CO)cc1Br)Nc1ccccc1 | [O][=C][Branch1][S][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Br][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc6cc1Br.c15ccccc1.O=C2C3.O34.C6O.N25 |
31423 | CCC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.c16cccnc1.CCC3=O.N35.N46 |
31424 | CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(C)cc1.c16ccc5cc1.C36=O.N45C.CN3 |
31425 | CCCn1nnc(NC(=O)c2ccc(OC(C)CC)cc2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][Branch1][C][C][C][C][C][=C][Ring1][O][=N][Ring2][Ring1][Ring1] | c17ccc5cc1.n18nnc6n1.C4(C)CC.CCC8.C37=O.N36.O45 |
31426 | CN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc7cc1.c18ccccc1.S5(C)(=O)=O.CN56.C37=O.C4C8.N34 |
31427 | CC(C)CNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | c16ccc5cc1.CC(C)C3.S4(C)(=O)=O.C26=O.N45C.N23 |
31428 | COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c13ccc(S5(=O)=O)cc1C.c16ccccc1.N45C.CO3.C46 |
31429 | CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N | [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][C][=C][Ring1][=Branch1][N][Ring1][O][N] | CC1CCCC(C)N13.c15nnc6n1N.c16ccccc1.C3(=O)C4.S45 |
31430 | Cc1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | N16C(=O)c2ccccc2S1(=O)=O.Cc1ccc(C)c5c1.C4(=O)C6.N45 |
31431 | COc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc2oc(C)nc2c1.c16ccc7cc1.C45=O.CO6.N47.N58 |
31432 | CN(c1cccc(NC(=O)c2ccccc2)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc6c1.c17ccccc1.S4(C)(=O)=O.CN45.C37=O.N36 |
31433 | CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.C3(=O)CC5.CC(C)C4.N34 |
31434 | CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.N12CCOCC1.CS4(=O)=O.C3C2=O.N345 |
31435 | COc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c18ccc2c(c1)nnn2C.c16ccc7cc1.C45=O.CO6.N47.N58 |
31436 | COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S6(=O)=O)cc1.c17ccccc1.C3(=O)C4.CO3.O45.N67 |
31437 | Cc1ccc(O)c(NC(=O)COc2ccc(F)cc2)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(O)c6c1.c15ccc(F)cc1.C3(=O)C4.N36.O45 |
31439 | COc1ccc(S(=O)(=O)NC2CCCC2)cc1C | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C] | c13ccc(S4(=O)=O)cc1C.C15CCCC1.CO3.N45 |
31440 | CCc1ccc(OCC(=O)Nc2ccncc2)c(Br)c1 | [C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] | c17ccc5c(Br)c1.c16ccncc1.C4C3=O.CC7.O45.N36 |
31441 | Cc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c17cccc(F)c1.C3(=O)C4.S5(C)(=O)=O.N457.N36 |
31442 | CCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl] | S4(=O)(=O)c1ccc2c(Cl)c1Cl.CC3.N34.O2C |
31443 | CCCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][=N][Ring2][Ring1][C] | c16sc2ccccc2c1Cl.n17nnc5n1.CCC7.C46=O.N45 |
31444 | Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)nc(C)n2C.Cc1ccc6cc1.C45=O.N46.N57 |
31445 | O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | N15C(=O)c2ccccc2S1(=O)=O.O=C3CC5.c16ccco1.N34.C46 |
31448 | CNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(F)c1.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
31450 | COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc6cc1Cl.C17CCN5CC1.S5(C)(=O)=O.C37=O.CO4.N36 |
31451 | Cc1ccc(SCCC(=O)N2CCOCC2)cc1 | [C][C][=C][C][=C][Branch1][S][S][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | Cc1ccc5cc1.N13CCOCC1.C4CC3=O.S45 |
31452 | COc1cc(CO)c(Br)cc1OCc1ccccc1 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc5c(Br)cc14.c16ccccc1.CO3.C5O.O24.C26 |
31453 | CCOc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1 | [C][C][O][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] | c14ccc(S6(=O)=O)cc1.c17ccccc1.C57C.CC3.O34.N56 |
31454 | CCc1ccc(OCC(=O)N(C)C)c(Br)c1 | [C][C][C][=C][C][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][=C] | c15ccc4c(Br)c1.C3C2=O.N2(C)C.CC5.O34 |
31456 | CCCn1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][=N][Ring2][Ring1][Ring2] | c18ccc(Cl)cc1.n17nnc5n1.c16ccc8o1.CCC7.C46=O.N45 |
31457 | CCCn1nnc(NC(=O)c2ccc(C)c(C)c2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][S] | c15ccc(C)c(C)c1.n16nnc4n1.CCC6.C35=O.N34 |
31458 | Cc1cc(C)c(OCC(=O)Nc2nccs2)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][C] | Cc1cc(C)c5cc1C.c16nccs1.C4C3=O.O45.N36 |
31459 | COc1ccc(Br)cc1C(=O)Nc1nccs1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c13ccc(Br)cc15.c14nccs1.C25=O.CO3.N24 |
31460 | CCOC(=O)COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc(S7(=O)=O)cc1.N17CCC(C)CC1.C3(=O)C5.CC4.O34.O56 |
31461 | CCc1cccc(C)c1NC(=O)COc1cccc(NC(C)=O)c1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | c18cccc(C)c16.c15cccc7c1.C2(=O)C4.C3(C)=O.CC8.N26.O45.N37 |
31462 | O=C(COc1ccc(CO)cc1Cl)Nc1ccc(F)cc1 | [O][=C][Branch1][S][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Cl][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc6cc1Cl.c15ccc(F)cc1.O=C2C3.O34.C6O.N25 |
31463 | CNC(=O)CNS(=O)(=O)c1c(C)cc(C)cc1C | [C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S4(=O)(=O)c1c(C)cc(C)cc1C.C2(=O)C3.CN2.N34 |
31464 | COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][P][O][C] | c14ccc(S7(=O)=O)cc15.C6C3=O.C18CC1.CO4.N67.N38.O5C |
31465 | CC(C)COc1ccc(N2CC(C(N)=O)CC2=O)cc1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][S][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][Branch2][=O][C][=C][Ring1][#C] | c14ccc6cc1.N16CC5CC1=O.CC(C)C3.C5(N)=O.O34 |
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