ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
39303 | CCCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C] | c16nnc7s1.N14CCCCC1.CCCC3=O.C5C4=O.N36.S57 |
39304 | CCC(=O)Nc1nnc(SCC(=O)NCc2ccccc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | c17nnc9s1.c18ccccc1.CCC3=O.C6C4=O.N37.S69.N45.C58 |
39305 | CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2 | [C][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][Branch1][C][C][C][Ring1][O] | c14sc2c(c15)CCC(C)C2.CCCC3=O.C5(N)=O.N34 |
39306 | Cc1cc(C)n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2c7nnc2n1.c16ccc(Cl)cc1.C5C4=O.S57.N46 |
39307 | CN(C(=O)CSc1nnc(-c2ccc(O)cc2)o1)C1CCCCC1 | [C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc(O)cc1.c16nnc7o1.C15CCCCC1.C3(=O)C4.CN35.S46 |
39308 | Cc1cc(C)c(NC(=O)C(C)Sc2nnc(C)s2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c16nnc(C)s1.C3(=O)C4C.N35.S46 |
39309 | O=C(CSc1ncccn1)NC1CCCCCC1 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][#Branch1] | C14CCCCCC1.c15ncccn1.O=C2C3.S35.N24 |
39310 | N#Cc1ccc(NC(=O)CSc2ncccn2)cc1 | [N][#C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | N#Cc1ccc5cc1.c16ncccn1.C3(=O)C4.N35.S46 |
39311 | CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.N345.C6CO.CC3.C4C |
39312 | CC1CCCN(C(=O)CSc2nc3ccccc3o2)C1 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][Ring1] | c16nc2ccccc2o1.CC1CCCN4C1.C4(=O)C5.S56 |
39313 | O=C1CN(C(=O)CSc2nc3ccccc3o2)c2ccccc2N1 | [O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1] | O=C1CN4c2ccccc2N1.c16nc2ccccc2o1.C4(=O)C5.S56 |
39314 | O=c1c2ccccc2c2nc3c(=O)c4ccccc4c3nc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][=C] | O=c1c2ccccc2c2nc3c(=O)c4ccccc4c3nc12 |
39315 | Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc6n1.N16CCC7CC1.c18ccccc1.C47=O.N45.C58 |
39316 | Cc1cc(C)nc(N2CCC(C(=O)NCC3CCCO3)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc6n1.N16CCC7CC1.C18CCCO1.C47=O.N45.C58 |
39318 | CCn1c(SCC(=O)OC(C)C)nnc1C1CCCCC1 | [C][C][N][C][Branch1][=N][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][N][=C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | n15c6nnc17.C17CCCCC1.C4C2=O.C3(C)C.CC5.S46.O23 |
39319 | Cc1nc2ccc(NC(=O)c3ccco3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][S][Ring1][P] | Cc1nc2ccc5cc2s1.c16ccco1.C46=O.N45 |
39320 | CCOC1=CC(c2ccc3c(c2)OCO3)CC(=O)c2c(C)oc(C)c21 | [C][C][O][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | O4C1=CC5CC(=O)c2c(C)oc(C)c21.c15ccc2c(c1)OCO2.CC4 |
39321 | CCC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c15cc(C)on1.CCC3=O.C47=O.N36.N45 |
39322 | O=C(CCC1CCCCC1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c13c[nH]c(=O)[nH]c1=O.C14CCCCC1.O=C2CC4.N23 |
39323 | O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C1CC1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][C][C][C][Ring1][Ring1] | c15ccc8cc1.c18nnc7o1.c17ccco1.O=C46.C16CC1.N45 |
39324 | O=C(Nc1ccccc1O)c1cccc(NC(=O)c2ccco2)c1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c15ccccc1O.c18cccc6c1.c17ccco1.O=C38.C47=O.N35.N46 |
39325 | Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)Cc1cccs1 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc5ccc16.c17ccco1.c18cccs1.C4(=O)C8.C37=O.N35.N46 |
39329 | CCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)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][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N][=N][Ring2][Ring1][Ring2] | c18cccc(Cl)c1.n17nnc5n1.c16ccc8o1.CCC7.C46=O.N45 |
39330 | CN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.c16ccncc1.C3C2=O.CN35.N24.C46 |
39331 | CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S3(=O)(=O)c1ccc2c(c1)OCCO2.c15ccccc14.CC5C.N34 |
39332 | CC1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc(F)cc1.CC1CCN3CC1.C3(=O)C4.N45C |
39333 | CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.c16ccco1.C3C2=O.CN35.N24.C46 |
39334 | CN(CC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(F)cc1 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.C16CCCO1.C3C2=O.CN35.N24.C46 |
39335 | CC(C)(C)c1ccc(OCC(=O)Nc2ncccn2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ncccn1.CC7(C)C.C4C3=O.O45.N36 |
39338 | CCOc1ccc(S(=O)(=O)N2CCCC2)c2ccccc12 | [C][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c14ccc(S5(=O)=O)c2ccccc12.N15CCCC1.CC3.O34 |
39339 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)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][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | S6(=O)(=O)c1ccc7cc1.N14CCN6CC1.C34=O.C7(C)C.CC5.O35 |
39342 | COc1ccc(F)cc1S(=O)(=O)N1CC(C)OC(C)C1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c12ccc(F)cc1S3(=O)=O.N13CC(C)OC(C)C1.CO2 |
39343 | COc1ccc(F)cc1S(=O)(=O)NCc1ccco1 | [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][O][Ring1][Branch1] | c12ccc(F)cc1S4(=O)=O.c15ccco1.CO2.N34.C35 |
39345 | COc1c(C)cc(S(=O)(=O)NCc2ccco2)c(C)c1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | c13c(C)cc(S5(=O)=O)c(C)c1C.c16ccco1.CO3.N45.C46 |
39347 | COc1c(C)cc(S(=O)(=O)N2CCCCC2)c(C)c1C | [C][O][C][=C][Branch1][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][P][C] | c13c(C)cc(S4(=O)=O)c(C)c1C.N14CCCCC1.CO3 |
39348 | COc1c(C)cc(S(=O)(=O)N2CCOCC2)c(C)c1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C] | c13c(C)cc(S4(=O)=O)c(C)c1C.N14CCOCC1.CO3 |
39349 | COc1c(C)cc(S(=O)(=O)N2CC(C)OC(C)C2)c(C)c1C | [C][O][C][=C][Branch1][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][Ring1][C] | c13c(C)cc(S4(=O)=O)c(C)c1C.N14CC(C)OC(C)C1.CO3 |
39351 | CCOc1cc(S(=O)(=O)N2CC(C)OC(C)C2)c(C)cc1C | [C][C][O][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][=C][Ring2][Ring1][C][C] | c14cc(S5(=O)=O)c(C)cc1C.N15CC(C)OC(C)C1.CC3.O34 |
39352 | COc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1C | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][C] | c13ccc(S4(=O)=O)c(C)c1C.N14CCOCC1.CO3 |
39353 | COc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)c(C)c1C | [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] | c13ccc(S4(=O)=O)c(C)c1C.N14CC(C)OC(C)C1.CO3 |
39354 | COc1ccc(S(=O)(=O)N2CCCC(C)C2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P][C] | c13ccc(S4(=O)=O)c(C)c1C.N14CCCC(C)C1.CO3 |
39355 | COc1ccc(OC)c(S(=O)(=O)n2ccc(C)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c13ccc4c(S(=O)(=O)n2ccc(C)n2)c1.CO3.O4C |
39356 | COc1ccc(S(=O)(=O)n2ccc(C)n2)cc1C | [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][C] | c13ccc(S(=O)(=O)n2ccc(C)n2)cc1C.CO3 |
39357 | COc1cc(S(=O)(=O)n2ccc(C)n2)c(C)cc1C | [C][O][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][=C][Ring1][S][C] | c13cc(S(=O)(=O)n2ccc(C)n2)c(C)cc1C.CO3 |
39359 | COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2oc(=O)c7cc2c1.C18CCCO1.C47=O.CO5.N46.C68 |
39360 | CS(=O)(=O)N(CC(=O)NCc1cccnc1)c1cccc(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c17cccnc1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
39361 | COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c17ccc(C)c5c1.c16ccco1.C37=O.C46=O.CO3.N45 |
39362 | Cc1ccc(SCCC(=O)NCc2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c16ccccn1.C5CC3=O.S57.N34.C46 |
39363 | CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1cccc(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c17ccccn1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
39365 | c1ccc(CNc2nnnn2-c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c1ccc5cc1.c14nnnn16.c16ccccc1.C35.N34 |
39366 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(O)cc3)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N15CCc2cc7ccc21.c16ccc(O)cc1.CS5(=O)=O.C47=O.N46 |
39367 | COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c18ccc2c(c1)CCN26.c15ccc7cc1.S6(C)(=O)=O.C48=O.CO5.N47 |
39369 | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][C] | c17ccc2c(c1)CCN25.Cc1ccc6cc1C.S5(C)(=O)=O.C47=O.N46 |
39370 | Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1][C] | c17ccc2c(c1)CCN25.Cc1cccc6c1C.S5(C)(=O)=O.C47=O.N46 |
39371 | CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCN24.c17ccccc15.S4(C)(=O)=O.C36=O.CC7.N35 |
39372 | Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCN25.Cc1cccc6c1.S5(C)(=O)=O.C47=O.N46 |
39373 | COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | c18ccc2c(c1)CCN26.c15cccc7c1.S6(C)(=O)=O.C48=O.CO5.N47 |
39374 | Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | n16c(=O)oc2ccccc21.Cc1cccc5c1.C4(=O)C6.N45 |
39375 | O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | n15c(=O)sc2ccccc21.c14nc2c(s1)CCCC2.O=C3C5.N34 |
39376 | COc1ccc(C2CC(c3ccco3)n3nc(N)nc3N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C15CC(c2ccco2)n2nc(N)nc2N1.c14ccc5cc1.CO4 |
39377 | Cc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | N14CC2CC(C1)c1cccc(=O)n1C2.Cc1ccc5cc1.C45=O |
39378 | CC(=O)Nc1cccc(Oc2ccc(-c3noc(C)n3)cc2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring1] | c17cccc5c1.c16ccc8cc1.c18noc(C)n1.CC4=O.N47.O56 |
39379 | O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)c(F)c1F | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c16nc2ccccc2[nH]1.c15ccc(F)c(F)c1F.O=C3C4.S46.N35 |
39380 | CCC(=O)Nc1cccc(C(=O)OCC(=O)c2cccs2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | c16cccc8c1.c17cccs1.CCC4=O.C5C7=O.C38=O.N46.O35 |
39381 | O=C(CCSc1ccc(Cl)cc1)NCc1ccccn1 | [O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc(Cl)cc1.c15ccccn1.O=C2CC4.S46.N23.C35 |
39382 | Cc1ccc(N(CC(=O)NCc2ccccn2)S(C)(=O)=O)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.c18ccccn1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
39383 | CCc1ccccc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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] | c17ccccc15.c16cccnc1.C3C2=O.S4(C)(=O)=O.N345.CC7.N26 |
39384 | COc1ccccc1NC(=O)c1ccc2nc(C)sc2c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2nc(C)sc2c1.c14ccccc15.C36=O.CO4.N35 |
39385 | COc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc2nc(C)sc2c1.c15ccc6cc1.C47=O.CO5.N46 |
39386 | COc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17ccc2nc(C)sc2c1.c15cccc6c1.C47=O.CO5.N46 |
39390 | N#Cc1cc2c(nc1SCC(=O)Nc1cccc(F)c1)CCC2 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1] | N#Cc1cc2c(nc16)CCC2.c15cccc(F)c1.C4C3=O.S46.N35 |
39391 | Cc1ccc2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2c(N)c5sc2n1.c16ccc2c(c1)OCO2.C56=O |
39392 | Nc1cc(N)nc(SCc2cccc(C(F)(F)F)c2)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | Nc1cc(N)nc6n1.c14cccc5c1.C5(F)(F)F.S36.C34 |
39397 | CCOC(=O)Cn1nnc(-c2ccc(SC)cc2)n1 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | c17ccc6cc1.n15nnc7n1.C3(=O)C5.CC4.O34.S6C |
39398 | COc1ccc(-c2nc3cc(N)ccc3n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring1][P] | c15nc2cc(N)ccc2n1C.c14ccc5cc1.CO4 |
39400 | O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3CN1C(=O)COc2ccccc21.N13CCc2ccccc21 |
39401 | O=C(c1ccco1)N1CCC(c2nc(-c3ccncc3)no2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16nc7no1.c17ccncc1.c15ccco1.O=C45 |
39402 | Cc1cc(C)n2c(SCC(=O)Nc3c(C)cccc3C)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2c7nnc2n1.c16c(C)cccc1C.C5C4=O.S57.N46 |
39403 | Cc1cc(C)n2c(SCC(=O)N3CCCC3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2c6nnc2n1.N14CCCC1.C5C4=O.S56 |
39404 | COc1cccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c18nnc2nc(C)cc(C)n12.c15cccc7c1.C4(=O)C6.CO5.N47.S68 |
39406 | Cc1cc(C)n2c(SCC(=O)NCc3cccs3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2c8nnc2n1.c17cccs1.C6C4=O.S68.N45.C57 |
39407 | Cc1cc(C)n2c(SCC(=O)NC3CCCC3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2c7nnc2n1.C16CCCC1.C5C4=O.S57.N46 |
39408 | CCNc1nc(SCC(=O)OC)nc(N(C)C)n1 | [C][C][N][C][=N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#C] | c15nc6nc7n1.C4C2=O.N6(C)C.CC3.N35.S47.O2C |
39410 | COC(=O)CSc1nc(NC(C)(C)C)nc(N(C)C)n1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=C] | c17nc5nc6n1.C2(=O)C4.C3(C)(C)C.N6(C)C.CO2.S47.N35 |
39411 | COC(=O)CSc1nc(NC(C)C)nc(N(C)C)n1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=N] | c17nc5nc6n1.C2(=O)C4.C3(C)C.N6(C)C.CO2.S47.N35 |
39412 | O=C(Nc1ccc(Cl)cc1)C1COc2ccccc2O1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14ccc(Cl)cc1.O=C35.N34 |
39413 | COc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | N14CCn2c1nc1ccccc12.c15ccc7cc16.C47=O.CO5.O6C |
39414 | CCOc1ccc(C(=O)N2CCn3c2nc2ccccc23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | N14CCn2c1nc1ccccc12.c16ccc7cc1.C47=O.CC5.O56 |
39415 | Cc1ccc(S(=O)(=O)N2CCn3c2nc2ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N14CCn2c1nc1ccccc12.Cc1ccc(S4(=O)=O)cc1 |
39416 | O=C(Nn1cnnc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(F)cc1.O=C3Nn1cnnc1.C13CCCN12 |
39418 | Cc1ccc(CNc2cc(C)nc3ncnn23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c15cc(C)nc2ncnn12.Cc1ccc6cc1.C46.N45 |
39419 | Cc1cc(NCc2ccc3c(c2)OCO3)n2ncnc2n1 | [C][C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc5n2ncnc2n1.c16ccc2c(c1)OCO2.N45.C46 |
39420 | Cc1cc(NCCc2ccccc2)n2ncnc2n1 | [C][C][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][C] | Cc1cc4n2ncnc2n1.c15ccccc1.C3C5.N34 |
39421 | CCC(Oc1ccccc1)C(=O)Nc1nc(C)cs1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | CCC3C2=O.c14ccccc1.c15nc(C)cs1.O34.N25 |
39422 | O=C(NC(c1ccccc1)c1ccccc1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c15ccccc1.c16ccccc1.C14CCCO1.O=C24.C356.N23 |
39424 | COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.c18nnc6s1.C17CCCO1.C47=O.CO5.C89.N46 |
39425 | O=C(Nc1nc2c(s1)CCCC2)C1CCCO1 | [O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c14nc2c(s1)CCCC2.C15CCCO1.O=C35.N34 |
39426 | O=C(Nc1nnc(C2CCCCC2)s1)C1CCCO1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c14nnc6s1.C16CCCCC1.C15CCCO1.O=C35.N34 |
39427 | CCC(Oc1ccccc1)C(=O)Nc1ccccn1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CCC3C2=O.c14ccccc1.c15ccccn1.O34.N25 |
39428 | O=C(Nc1cc(Cl)ccc1Cl)C1CCCO1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][O][Ring1][Branch1] | c13cc(Cl)ccc1Cl.C14CCCO1.O=C24.N23 |
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