ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
21299 | N#Cc1cc(Sc2ccc(N)c(C#N)c2)ccc1N | [N][#C][C][=C][C][Branch1][P][S][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][C][=C][Ring1][S][N] | N#Cc1cc3ccc1N.c14ccc(N)c(C#N)c1.S34 |
21300 | O=C(CCC(=O)c1ccccc1)Nc1ccccc1 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CCC4=O.c14ccccc1.c13ccccc1.N23 |
21301 | CC(=O)N1C=Cc2ccccc2C1C1c2ccccc2C=CN1C(C)=O | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][Branch1][C][C][=O] | N13C=Cc2ccccc2C1C1c2ccccc2C=CN14.CC3=O.C4(C)=O |
21302 | CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c17nnc5s1.c16ccccc1.CC(C)C7.C34=O.N35.N46 |
21303 | COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c16nnc8s1.c19ccccc1.C47=O.CO5.N46.C89 |
21304 | CCOC(=O)Nc1nnc(Cc2ccccc2)s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c16nnc7s1.c18ccccc1.C34=O.CC5.O35.N46.C78 |
21305 | CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c19nnc7s1.c18ccccc1.C3(=O)C9.C45=O.CC6.O36.N47.N58 |
21306 | COc1ccc(Br)cc1-c1nc2nnc(C)n2[nH]1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14nc2nnc(C)n2[nH]1.c13ccc(Br)cc14.CO3 |
21307 | CCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n15c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccccc1.CCC5 |
21309 | COc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c18nc2ccccc2[nH]1.c14ccc7cc15.C7(=O)C6.CO4.S68.O5C |
21310 | O=C(COc1ccccc1)NCCc1ccccc1 | [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] | c14ccccc1.c16ccccc1.O=C2C3.C5C6.O34.N25 |
21313 | CC(Nc1nc(N2CCOCC2)[nH]c(=O)n1)c1ccccc1 | [C][C][Branch2][Ring1][#Branch1][N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc5[nH]c(=O)n1.N15CCOCC1.c16ccccc1.CC36.N34 |
21314 | Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | Cc1cccc9c1.c16cccc7c1.c18ccco1.C49=O.C58=O.N46.N57 |
21315 | COc1cccc(OC)c1C(=O)Nc1ncccn1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c13cccc4c16.c15ncccn1.C26=O.CO3.O4C.N25 |
21316 | CC1CCCCN1C(=O)c1ccccc1Br | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | CC1CCCCN12.c13ccccc1Br.C23=O |
21317 | COc1cccc(OC)c1C(=O)Nc1ccncc1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13cccc4c16.c15ccncc1.C26=O.CO3.O4C.N25 |
21318 | COc1cccc(OC)c1C(=O)Nc1cccnc1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13cccc4c16.c15cccnc1.C26=O.CO3.O4C.N25 |
21319 | Cc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c16nnnn15.c15ccccc1.C2(=O)C3.N24.S36 |
21320 | O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S4(=O)c1ccc(Cl)cc1.c15ccc2c(c1)OCO2.N34.C35 |
21321 | CCOC(=O)c1conc1-c1ccc(Br)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.c14conc15.C24=O.CC3.O23 |
21322 | O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc6c1.c18ccc(F)cc1.c17ccco1.O=C38.C47=O.N35.N46 |
21324 | COc1cc(NS(=O)(=O)c2ccccc2)c(OC)cc1N | [C][O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][N] | c13cc6c4cc1N.S5(=O)(=O)c1ccccc1.CO3.N56.O4C |
21325 | Cc1cc(C)n(-c2nc3nonc3nc2Nc2ccccc2F)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][#Branch1] | c16nc2nonc2nc14.Cc1cc(C)n6n1.c15ccccc1F.N45 |
21326 | O=C(c1ccco1)C(O)(c1ccccc1)c1ccco1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | O=C2C34O.c14ccccc1.c12ccco1.c13ccco1 |
21328 | COc1ccc(CC(=O)c2ccc(OC)c(OC)c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][O][C] | c17ccc4c5c1C.c13ccc8cc16.C8C7=O.CO3.O4C.O5C.O6C |
21329 | COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c13ccc2c(c1)CCN=C2C6.c16ccc4c5c1.CO3.O4C.O5C |
21330 | COc1cccc(NC(=O)C2CC(c3ccccc3)OC2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | c15cccc6c1.C17CC8OC1=O.c18ccccc1.C47=O.CO5.N46 |
21331 | COc1ccccc1NC(=O)C1CC(C(C)C)OC1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring1][Branch2][=O] | c13ccccc14.C15CC6OC1=O.C25=O.C6(C)C.CO3.N24 |
21332 | CCCC1CCc2c(n(C)c3ccccc3c2=O)O1 | [C][C][C][C][C][C][C][=C][Branch1][P][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][O][Ring1][S] | C14CCc2c(n(C)c3ccccc3c2=O)O1.CCC4 |
21334 | O=C1c2ccccc2COC12OCc1ccccc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C1c2ccccc2COC12OCc1ccccc12 |
21335 | COc1cc(C2(O)CCCCC2C)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=N][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc6cc4c15.C16(O)CCCCC1C.CO3.O4C.O5C |
21336 | C=CCc1c(C)[nH]c2ccc(NC(C)=O)cc2c1=O | [C][=C][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][#C][=O] | c15c(C)[nH]c2ccc4cc2c1=O.C=CC5.C3(C)=O.N34 |
21338 | CN(C(=O)c1cc2ccccn2c1)c1ccccc1 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2ccccn2c1.c14ccccc1.CN34.C35=O |
21339 | COc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c2c1 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2c(=O)cc6n(C)c2c1.c16ccc2c(c1)OCO2.CO5 |
21340 | COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 | [C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2c(=O)cc6n(C)c12.c16ccc2c(c1)OCO2.CO5 |
21341 | COc1ccc2c(=O)cc(-c3ccccc3)n(C)c2c1 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][C] | c14ccc2c(=O)cc5n(C)c2c1.c15ccccc1.CO4 |
21342 | COc1ccc2c(c1)c(=O)cc(-c1ccccc1)n2C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C] | c13ccc2c(c1)c(=O)cc4n2C.c14ccccc1.CO3 |
21344 | Cc1nc(OCc2ccccc2)c2ccccc2n1 | [C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc4c2ccccc2n1.c15ccccc1.O34.C35 |
21345 | CCN(CC)C(=O)c1c(-c2ccccc2)csc1NC(C)=O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][O][N][C][Branch1][C][C][=O] | c18c9csc17.c19ccccc1.N356.C38=O.C4(C)=O.CC5.C6C.N47 |
21346 | COc1ccccc1Sc1ccccc1C(=O)N(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c13ccccc15.c16ccccc14.C24=O.N2(C)C.CO3.S56 |
21347 | CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3 | [C][S][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N] | c14nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3.CS4 |
21348 | CSc1nn(C)c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4 | [C][S][C][=N][N][Branch1][C][C][C][=N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=C][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][N] | c15nn(C)c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4.CS5 |
21349 | COc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][C] | c13ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1.CO3 |
21350 | CCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] | C156CCOC(C)(C)C1.c16ccccc1.C3(=O)C5.CC4.O34 |
21351 | CCOC(=O)COc1nc(C)c(Br)c(OC)n1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c15nc6c(Br)c(C)n1.C2(=O)C4.CC3.O23.O45.O6C |
21352 | CC(C)Cc1nc2sc3c(c2c(=O)n1N)CCCC3 | [C][C][Branch1][C][C][C][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][C][C][C][Ring1][O] | c14nc2sc3c(c2c(=O)n1N)CCCC3.CC(C)C4 |
21353 | CSc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4 | [C][S][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][N][Ring1][=C][Ring1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c15nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4.CS5 |
21355 | O=C(Cc1cccnc1)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c15cccnc1.c14ncccn1.O=C3C5 |
21357 | c1ccc2c(c1)Sc1ncccc1-c1cncnc1-2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][S] | c1ccc2c(c1)Sc1ncccc1-c1cncnc1-2 |
21360 | O=C(Nc1ccncc1)C(c1ccccc1)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccncc1.c14ccccc1.c15ccccc1.O=C2C45.N23 |
21363 | COc1ccc2c(c1)[S+]([O-])Cc1ccccc1C2=O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c13ccc2c(c1)[S+]([O-])Cc1ccccc1C2=O.CO3 |
21364 | COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c18cccc2cccnc12.c16ccc7cc1.C45=O.CO6.N47.N58 |
21366 | CCN1C(=O)N(CC)C2C1N(CC)C(=O)N2CC | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C] | N13C(=O)N4C2C1N5C(=O)N26.CC3.C4C.C5C.C6C |
21367 | CN(C)C(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C][C][Ring1][S][Branch1][C][C][C] | C126CCC(C)(c3nc4ccccc4nc31)C2(C)C.CN5C.C56=O |
21368 | Cc1cc(C(=O)NCc2ccco2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc5c2cc(F)ccc2n1.c16ccco1.C35=O.N34.C46 |
21369 | Cc1nc2ccc(F)cc2cc1C(=O)NCc1ccco1 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc2ccc(F)cc2cc15.c16ccco1.C35=O.N34.C46 |
21370 | CC(C)(C)c1cc(C(=O)NCc2ccco2)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=N][Ring1][#C] | c16cc5ccn1.c17ccco1.CC6(C)C.C35=O.N34.C47 |
21371 | CC(C)(C)c1cc(C(=O)Nc2nccs2)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=N][Ring1][=C] | c16cc5ccn1.c14nccs1.CC6(C)C.C35=O.N34 |
21372 | COc1ccc(CCNC(=O)c2ccnc(C(C)(C)C)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc9cc15.c17ccnc8c1.C8(C)(C)C.C9C6.C37=O.CO4.N36.O5C |
21373 | CC(C)(C)c1cc(C(=O)NCc2cccnc2)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][Ring1][S] | c16cc5ccn1.c17cccnc1.CC6(C)C.C35=O.N34.C47 |
21375 | Cc1cccc(NC(=O)C23CCC(C)(C(O)C2)C3(C)C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][Branch1][C][O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | C126CCC(C)(C(O)C1)C2(C)C.Cc1cccc5n1.C46=O.N45 |
21378 | Cc1cc(-c2ccccc2)n(-c2ccc(C(N)=O)cc2)n1 | [C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][=Ring2][Ring1][Ring2] | Cc1cc5n4n1.c14ccc3cc1.c15ccccc1.C3(N)=O |
21379 | Cc1cc(C)n(-c2ccc(C(=O)NC(C)C)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n6n1.c16ccc5cc1.C35=O.C4(C)C.N34 |
21380 | Cc1cc(C)n(-c2ccc(C(=O)Nc3cccnc3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c17ccc6cc1.c15cccnc1.C46=O.N45 |
21382 | CNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc5cc1.n15nc(C)cc16.c16ccccc1.C34=O.CN3 |
21383 | CCNC(=O)c1ccc(-n2nc(C)cc2-c2ccccc2)cc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc6cc1.n16nc(C)cc17.c17ccccc1.C35=O.CC4.N34 |
21384 | COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC | [C][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc2cc7sc(=O)c2c16.N14CCOCC1.C47=O.CO5.O6C |
21385 | CCC(C(=O)Nc1ccc(Cl)cc1)N1CCCC1=O | [C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O] | c13ccc(Cl)cc1.CCC4C2=O.N14CCCC1=O.N23 |
21386 | O=C(NCc1ccccc1)NC(C(F)(F)F)C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C5(C(F)(F)F)C(F)(F)F.c16ccccc1.O=C23.N24.C46.N35 |
21387 | COc1ccc(-c2c(C(C)=O)c(C)nc3sc(C#N)c(N)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=N][C][S][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][S][=Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c16c5c(C)nc2sc(C#N)c(N)c12.c14ccc6cc1.C5(C)=O.CO4 |
21389 | COc1ccc2sc3ccccc3c(=O)c(=O)c2c1 | [C][O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P] | c14ccc2sc3ccccc3c(=O)c(=O)c2c1.CO4 |
21390 | CC(=O)Nc1ccc2c(c1)C(O)Cc1ccccc1S2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c14ccc2c(c1)C(O)Cc1ccccc1S2.CC3=O.N34 |
21391 | COc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][=C] | c13ccc2c(c1)C(=O)Nc1cc(Cl)ccc1N2.CO3 |
21393 | O=C1c2ccccc2CS(=O)(=O)c2ccccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | O=C1c2ccccc2CS(=O)(=O)c2ccccc21 |
21395 | NC(=O)C1Cc2cc(Cl)ccc2Sc2ccccc21 | [N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | NC(=O)C1Cc2cc(Cl)ccc2Sc2ccccc21 |
21396 | Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring2] | c16ccc(S(N)(=O)=O)cc1.Cc1cc5no1.C35=O.C4C6.N34 |
21397 | CC1CCc2c(sc(NC(=O)c3ccccc3F)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring1][O][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C][C][Branch1][C][N][=O][C][Ring2][Ring1][=Branch1] | CC1CCc2c(sc5c27)C1.c16ccccc1F.C46=O.C7(N)=O.N45 |
21398 | COc1ccc(OC)c(NC(=O)c2cncc(Br)c2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14ccc5c6c1.c17cncc(Br)c1.C37=O.CO4.O5C.N36 |
21399 | COC(=O)C1=C(C)NC(=O)CC1c1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)CC13.c13ccc(Cl)cc1.CO2 |
21400 | O=C1C2CCCOC2C1(c1ccccc1)c1ccccc1 | [O][=C][C][C][C][C][O][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CCCOC2C134.c13ccccc1.c14ccccc1 |
21401 | COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | [C][O][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][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccccc1.C34=O.CO3 |
21402 | COC(=O)c1[nH]nc(-c2ccccc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][O][C] | c15[nH]nc7c16.c17ccccc1.C35=O.C46=O.CO3.O4C |
21403 | Cc1cc(NS(=O)(=O)c2ccccc2)c(C)cc1N | [C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][P][N] | Cc1cc4c(C)cc1N.S3(=O)(=O)c1ccccc1.N34 |
21404 | COC(=O)c1c(C(=O)OC)c2n(c1C(=O)OC)CCc1ccccc1-2 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][N][Branch1][#Branch2][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | c17c8c2n(c16)CCc1ccccc1-2.C37=O.C48=O.C56=O.CO3.O4C.O5C |
21405 | COC(=O)c1cn(-c2ccccc2)c(C)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C] | c15cn7c(C)c16.c17ccccc1.C35=O.C46=O.CO3.O4C |
21406 | COC(=O)c1nn(C)c(C(=O)OC)c1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nn(C)c5c16.c16ccccc1.C24=O.C35=O.CO2.O3C |
21407 | COc1cc(C(=O)Nn2cnnc2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc6cc4c15.C6(=O)Nn1cnnc1.CO3.O4C.O5C |
21408 | COC(=O)c1n[nH]c(C(=O)OC)c1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14n[nH]c5c16.c16ccccc1.C24=O.C35=O.CO2.O3C |
21409 | COC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc(S4(=O)=O)cc1.C23=O.N4(C)C.CO2.N35 |
21410 | COC(=O)c1ccc(C(=O)OC)n1-c1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc6n17.c17ccc4cc1.C25=O.C36=O.CO2.O3C.O4C |
21411 | Cc1ccc(C)c2c1CC(NC(=O)c1ccccc1)C2=O | [C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | Cc1ccc(C)c2c1CC4C2=O.c15ccccc1.C35=O.N34 |
21413 | Cc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c5cnn16.c14ccccc1.c16ccccc1.C35=O.N34 |
21414 | O=C(Oc1cccccc1=O)c1ccc(Cl)cc1 | [O][=C][Branch1][N][O][C][=C][C][=C][C][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13cccccc1=O.c14ccc(Cl)cc1.O=C24.O23 |
21415 | CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccs1 | [C][C][Branch1][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][S][Ring1][Branch1] | c17ccccc15.c16cccs1.CC4(C)C.C27=O.C36=O.N24.N35 |
21417 | O=C(NCCc1ccccc1)C(O)(c1ccccc1)c1ccccc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2C56O.c14ccccc1.c15ccccc1.c16ccccc1.C3C4.N23 |
21418 | CCOc1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c19cc6cc7c1.c15ccc8cc1.C39=O.CC4.O45.N38.O6C.O7C |
21419 | O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCCC3 | [O][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | O=c1[nH]c4nc2sc3c(c12)CCCC3.c14ccccn1 |
21421 | O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13cc(Cl)ccc15.c14ccncc1.C5(F)(F)F.O=C24.N23 |
21422 | CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][P][C] | C4(=O)C#Cc1ccccc1.c17c6sc(C)c1C.C37=O.CC5.O35.N46 |
21423 | CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15nc2ccccc2c(=O)n16.c16ccc(C)cc1.C35=O.CC4.O34 |
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