ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
6372 | O=C(Nc1ccc(F)c(Cl)c1)c1cnc2n(c1=O)CCS2 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1] | c15cnc2n(c1=O)CCS2.c14ccc(F)c(Cl)c1.O=C35.N34 |
6373 | CC(=O)c1cccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][S][=C][Ring2][Ring1][=Branch1] | n16c(N)c(C#N)c2nc3ccccc3nc21.c15cccc6c1.CC5=O |
6374 | CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16nc(C)nc2sc3c(c12)CCC3.c18cccc7c1.CC5=O.N58.O67 |
6375 | Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc5cc1C.c17nnnn16.c16ccccc1.C3(=O)C4.N35.S47 |
6376 | CCOC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc5c1.c14ncoc16.C5(F)(F)F.C24=O.CC3.O23 |
6377 | COc1ccc(C2c3ccsc3CCN2C(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][C] | c15ccc(C2c3ccsc3CCN24)cc1.C4(C)=O.CO5 |
6378 | CC1=C(C(=O)N(C)C)C(c2ccccc2F)NC(=O)N1 | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | CC1=C(C3=O)C4NC(=O)N1.c14ccccc1F.N3(C)C |
6379 | Cn1c(SCc2ccc(-c3nnco3)cc2)nnc1C(F)(F)F | [C][N][C][Branch2][Ring1][Ring2][S][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][N][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] | Cn1c5nnc17.c16ccc8cc1.c18nnco1.C5(F)(F)F.S47.C46 |
6380 | O=C(Oc1ccc(-c2csnn2)cc1)c1cccnc1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc6cc1.c15cccnc1.c16csnn1.O=C35.O34 |
6381 | O=c1c(-c2nc(-c3ccc(Cl)cc3)no2)cnc2n1CCS2 | [O][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][=C][N][=C][N][Ring2][Ring1][C][C][C][S][Ring1][Branch1] | O=c1c4cnc2n1CCS2.c15ccc(Cl)cc1.c14nc5no1 |
6382 | COc1cc2c(cc1OC)C(c1ccccc1OC)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | c13cc2c(cc14)C(c1ccccc15)CC(=O)N2.CO3.O4C.O5C |
6384 | CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15cccc(C2CC(=O)Nc3cc6c7cc32)c1.CC4.O45.O6C.O7C |
6385 | Cc1nc(C)c(-c2ccn(C(=O)c3ccc(Cl)cc3)n2)o1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=C][O][Ring2][Ring1][Ring2] | c15ccn(C4=O)n1.Cc1nc(C)c5o1.c14ccc(Cl)cc1 |
6386 | Cc1nc(C)c(-c2ccn(C(=O)c3c(C)noc3C)n2)o1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=Ring1][=C][O][Ring2][Ring1][Ring2] | c15ccn(C4=O)n1.Cc1nc(C)c5o1.c14c(C)noc1C |
6387 | COc1cc2c(cc1OC)C(c1ccccc1OC(C)C)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | c14cc2c(cc15)C(c1ccccc16)CC(=O)N2.C3(C)C.CO4.O5C.O36 |
6388 | COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1C | [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][=C][Ring1][=Branch1][C] | c12ccc(F)cc1S3(=O)=O.c14ccccc1C.CO2.N34 |
6389 | O=C(CSc1nnnn1-c1cccc(O)c1)N1CCCCC1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cccc(O)c1.c15nnnn14.N12CCCCC1.O=C2C3.S35 |
6390 | Cc1ccc(-n2nnnc2SCc2ccccn2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.n15nnnc16.c14ccccn1.S36.C34 |
6392 | N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1 | [N][#C][C][S][C][=C][C][=Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2S(=O)(=O)c1ccc(Cl)cc1.N#Cc1sccc12 |
6393 | COC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O] | c14c(C)c2cc(Cl)c(O)cc2oc1=O.C3(=O)C4.CO3 |
6395 | CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CC(C)(C)OC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][=C][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] | c17c6sc2c1CC(C)(C)OC2.C4(=O)C(C)C.C37=O.CC5.O35.N46 |
6396 | COc1ccc(-c2cc(=O)oc3c(C)c(OCC(N)=O)ccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][P][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c17cc(=O)oc2c(C)c6ccc12.c15ccc7cc1.C4C(N)=O.CO5.O46 |
6397 | Cc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1 | [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][=C][Ring2][Ring1][=Branch1] | c17nnc2nc(C)cc(C)n12.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
6398 | COC(=O)c1[nH]c(-c2ccccc2)c(C)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][N][C][=Branch1][C][=O][O][C] | c15[nH]c7c(C)c16.c17ccccc1.C35=O.C46=O.CO3.O4C |
6399 | N#Cc1ccc(OCc2noc(-c3ccsc3)n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16noc7n1.c17ccsc1.O45.C46 |
6400 | c1ccc(-c2nc(N3CCCCC3)nc(-n3ccnc3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16nc4nc5n1.c1ccc6cc1.N14CCCCC1.n15ccnc1 |
6401 | O=S(=O)(Cc1noc(-c2ccsc2)n1)c1ccccn1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S(=O)(C3)c1ccccn1.c13noc4n1.c14ccsc1 |
6402 | COC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][N] | c14cc2c(s1)-c1cc(F)ccc1OC2.C34=O.CO3 |
6403 | O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3 | [O][=C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][P][O][C][C][O][Ring1][=Branch2] | O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3 |
6404 | NC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][Ring1][N] | c13cc2c(s1)-c1cc(Cl)ccc1SC2.NC3=O |
6405 | O=C(CCSc1cccs1)Nc1cccnc1 | [O][=C][Branch1][O][C][C][S][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccnc1.O=C2CC3.c15cccs1.S35.N24 |
6406 | CCCn1nnnc1NC(=O)c1ccc(OCC)c(Cl)c1 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2] | c16ccc4c(Cl)c1.n17nnnc15.CCC7.C26=O.N25.O34.C3C |
6407 | COC(=O)CSc1nnnn1-c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15nnnn14.C2(=O)C3.CO2.S35 |
6408 | CCOC(=O)CSc1nnnn1-c1ccc(C)c(C)c1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(C)c(C)c1.c16nnnn15.C2(=O)C4.CC3.O23.S46 |
6411 | Cn1c(=O)c2ccccc2n(CC(=O)N2CCCCC2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2ccccc2n4c1=O.N13CCCCC1.C4C3=O |
6412 | NC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21 | [N][C][=Branch1][C][=O][C][N][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n13c(S(=O)(=O)C4)nc2ccccc21.c14ccccc1.NC(=O)C3 |
6414 | COC(=O)c1sccc1-c1ccc(C(C)=O)o1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][Ring1][Branch2] | c13sccc15.c15ccc4o1.C23=O.C4(C)=O.CO2 |
6415 | CC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][=C][Ring1][#C][Cl] | c16nc2ncccc2o1.c15cc6ccc1Cl.CC4=O.N45 |
6416 | CC1(C)Cc2cc3c(cc2C(c2ccccc2)=N1)OCCO3 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][O][C][C][O][Ring1][S] | CC1(C)Cc2cc3c(cc2C(c2ccccc2)=N1)OCCO3 |
6417 | Cc1n[nH]cc1-c1nsc(Nc2ccccc2)n1 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=N][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | Cc1n[nH]cc15.c15nsc3n1.c14ccccc1.N34 |
6418 | CC(=O)n1cc(-c2nsc(Nc3ccccc3)n2)c(C)n1 | [C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][Ring1][C][=N][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][Branch1][C][C][=N][Ring2][Ring1][C] | CC(=O)n1cc6c(C)n1.c16nsc4n1.c15ccccc1.N45 |
6421 | NC(=O)c1ccc(-c2ncc3c(n2)-c2ccsc2SC3)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][S][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ncc2c(n1)-c1ccsc1SC2.c14ccc5cc1.NC4=O |
6422 | CCOC(=O)Cn1c2c(c(C(F)(F)F)cc1=O)C(=O)CCC2 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][C][C][Ring1][#C] | n15c2c(c6cc1=O)C(=O)CCC2.C3(=O)C5.C6(F)(F)F.CC4.O34 |
6424 | CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(N)=O | [C][C][N][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][=C][Ring1][S][S][C][C][Branch1][C][N][=O] | c15ccc2c(c1)OCO2.n17c8nnc19.C6C(N)=O.CC7.C48.O45.S69 |
6428 | O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2 | [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][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | n15cnc2ccccc2c1=O.c16ccc2c(c1)OCO2.O=C3C5.N34.C46 |
6429 | COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14cc5c7cc16.N13CCCCC1.C37=O.CO4.O5C.O6C |
6430 | COC(=O)c1ccc(-n2nnnc2SC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][=N] | c14ccc5cc1.n15nnnc16.C34=O.CO3.S6C |
6431 | NC(=O)CSc1nnnn1-c1cccc(O)c1 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c13cccc(O)c1.c14nnnn13.NC(=O)C2.S24 |
6433 | COc1ccccc1C=c1sc2nc(-c3ccncc3)nn2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Ring1][=C][=O] | c14ccccc1C=c1sc2nc5nn2c1=O.c15ccncc1.CO4 |
6434 | COC(=O)CSc1nnnn1-c1ccccc1O | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c14ccccc1O.c15nnnn14.C2(=O)C3.CO2.S35 |
6435 | COc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc7cc15.c16ccc(F)c8c1.C8(F)(F)F.C37=O.CO4.N36.O5C |
6436 | Cc1cc(NC(=O)Cn2cnc3ccccc3c2=O)no1 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][O][Ring2][Ring1][Ring2] | n16cnc2ccccc2c1=O.Cc1cc5no1.C4(=O)C6.N45 |
6437 | Fc1ccc(Oc2nnnn2-c2ccccc2)cc1 | [F][C][=C][C][=C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Fc1ccc4cc1.c13nnnn15.c15ccccc1.O34 |
6438 | NC(=O)c1ncoc1-c1ccc(Cl)cc1Cl | [N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.c12ncoc13.NC2=O |
6439 | NC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1 | [N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc3c1.c12ncoc14.C3(F)(F)F.NC2=O |
6440 | COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccsc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C1=C(C)N=C(C)C4C15.c15ccsc1.C34=O.CO2.O3C |
6441 | Cc1cccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][=C][Ring2][Ring1][=Branch1] | c17nc2nc(C)cc(C)n2n1.Cc1cccc6c1.C4(=O)C5.N46.S57 |
6442 | COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccsc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][=C][S][C][=Ring1][Branch1] | c14c(C)nc(C)c5c16.c16ccsc1.C24=O.C35=O.CO2.O3C |
6443 | COC(=O)CSc1nc2nc(C)cc(C)n2n1 | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | c15nc2nc(C)cc(C)n2n1.C3(=O)C4.CO3.S45 |
6444 | Cc1nc(Sc2nnnn2-c2ccccc2)c(C#N)c(C)c1C | [C][C][=N][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1nc4c(C#N)c(C)c1C.c15nnnn13.c13ccccc1.S45 |
6445 | COc1nc(N2CCOCC2)nc(-n2cccc2)n1 | [C][O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][P] | c13nc4nc5n1.N14CCOCC1.n15cccc1.CO3 |
6446 | COc1nc(N2CCCC2)nc(-n2nnc(C(C)=O)c2C)n1 | [C][O][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][S][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c13nc4nc6n1.n16nnc5c1C.N14CCCC1.C5(C)=O.CO3 |
6448 | COc1ccc(-c2nc3ccccc3o2)cc1NC(C)=O | [C][O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][N][C][Branch1][C][C][=O] | c17nc2ccccc2o1.c15ccc7cc16.C4(C)=O.CO5.N46 |
6450 | CC(=O)c1nnn(-c2nonc2-n2cccc2)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][#C][C] | c13nnn4c1C.c14nonc15.n15cccc1.CC3=O |
6451 | CNC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O | [C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][Branch1][C][C][=O] | c16nnn7c15.c18ccccc1.C36=O.C4(C)=O.CN3.C78.N45 |
6452 | O=C(NCc1ccccc1)c1cc2sccc2s1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2] | c15cc2sccc2s1.c16ccccc1.O=C35.N34.C46 |
6455 | Cn1ncc2c1ncn1nc(-c3ccncc3)nc21 | [C][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O] | Cn1ncc2c1ncn1nc4nc21.c14ccncc1 |
6458 | CC1Cn2c(nnc2-c2cccc(Cl)c2)S1 | [C][C][C][N][C][=Branch1][P][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#C] | CC1Cn2c3nnc2S1.c13cccc(Cl)c1 |
6459 | CC(C)CNc1oc(COc2ccccc2)nc1C#N | [C][C][Branch1][C][C][C][N][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=N][C][#N] | c16oc7nc1C#N.c14ccccc1.CC(C)C5.N56.C37.O34 |
6460 | CSc1ccc(-c2nnnn2C2CC(=O)C3OCC2O3)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][Ring1][Branch2][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | C14CC(=O)C2OCC1O2.c15ccc6cc1.c16nnnn14.CS5 |
6461 | CC(C)CNc1oc(COc2ccccc2F)nc1C#N | [C][C][Branch1][C][C][C][N][C][O][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][=C][C][#N] | c16oc7nc1C#N.c14ccccc1F.CC(C)C5.N56.C37.O34 |
6462 | Cc1nc2cccc(C(=O)N3CCCCCC3)c2o1 | [C][C][=N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][O][Ring2][Ring1][C] | Cc1nc2cccc5c2o1.N14CCCCCC1.C45=O |
6463 | CC(C)CNc1oc(COc2ccc(F)cc2)nc1C#N | [C][C][Branch1][C][C][C][N][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N] | c16oc7nc1C#N.c14ccc(F)cc1.CC(C)C5.N56.C37.O34 |
6464 | COc1ccc(OCc2nc(C#N)c(NCC(C)C)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][N][C][C][Branch1][C][C][C][O][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c18nc(C#N)c7o1.c14ccc5cc1.C6C(C)C.CO4.O35.C38.N67 |
6465 | N#Cc1nc(COc2ccccc2)oc1N1CCCCC1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1nc6oc15.c14ccccc1.N15CCCCC1.C36.O34 |
6466 | CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2nccs2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | C17CCC5CC1.C3(=O)CCC4=O.c16nccs1.CC7(C)C.O35.N46 |
6467 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc2oc7nc2c1.c17ccncc1.c16cccs1.O=C46.N45 |
6468 | CC(C)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C] | c16nc2ncccc2o1.c15cccc6c1.CC(C)C4=O.N45 |
6469 | CCCC1CC(CSc2nc3ccccc3[nH]2)OC1=O | [C][C][C][C][C][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][Ring1][S][=O] | c17nc2ccccc2[nH]1.C16CC5OC1=O.CCC6.C45.S47 |
6470 | CC1CN(c2oc(COc3ccccc3)nc2C#N)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=Branch1][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=N][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN6CC(C)O1.c16oc7nc1C#N.c15ccccc1.C47.O45 |
6471 | CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1C | [C][C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16nc2c(c(=O)n(C)c(=O)n2C)n14.c15ccccc1C.CC3.S36.C45 |
6472 | Cc1ccccc1OCc1nc(C#N)c(N2CC(C)OC(C)C2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][#C] | c16nc(C#N)c5o1.N15CC(C)OC(C)C1.Cc1ccccc14.O34.C36 |
6473 | O=C(Cn1nnc(-c2ccccc2)n1)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nnc7n1.c17ccccc1.c16ccccc1.O=C3C5.N34.C46 |
6474 | CC(C)(C)NC(=O)CSc1nnnn1C(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16nnnn15.CC3(C)C.C2(=O)C4.C5(C)(C)C.N23.S46 |
6475 | O=C(Cn1nnc(-c2ccccc2F)n1)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1F.n15nnc7n1.c16ccccc1.O=C3C5.N34.C46 |
6476 | Cc1cc(NC(=O)CSc2nccn2C)ccc1F | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][P][F] | Cc1cc5ccc1F.c16nccn1C.C3(=O)C4.N35.S46 |
6477 | N#Cc1c(N2CCOCC2)nsc1-c1ccccc1 | [N][#C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1c3nsc14.N13CCOCC1.c14ccccc1 |
6478 | COc1ccccc1-n1nnnc1SCC(=O)NC1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c13ccccc16.n16nnnc17.C15CCCC1.C4C2=O.CO3.S47.N25 |
6479 | N#Cc1c(N2CCCC2)nsc1-c1ccccc1 | [N][#C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][S][C][=Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1c3nsc14.c14ccccc1.N13CCCC1 |
6480 | Cc1cccc(OCc2nc(C#N)c(N3CC(C)OC(C)C3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c17nc(C#N)c6o1.N16CC(C)OC(C)C1.Cc1cccc5c1.O45.C47 |
6482 | CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C4(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc(F)cc1.CN4 |
6483 | Cc1ccc(OCc2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c17nc(C#N)c6o1.N16CC(C)OC(C)C1.Cc1ccc5cc1.O45.C47 |
6484 | CCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][#C] | c16nc2ncccc2o1.c15cccc6c1.CCC4=O.N45 |
6485 | CCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | c16nc2ncccc2o1.c15ccc6cc1.CCC4=O.N45 |
6486 | CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | c16nc2ncccc2o1.c15ccc6cc1.CCCC4=O.N45 |
6487 | CC1CN(c2oc(COc3ccc(F)cc3)nc2C#N)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=Branch2][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN6CC(C)O1.c16oc7nc1C#N.c15ccc(F)cc1.C47.O45 |
6488 | O=C(Cn1ccnc1)Nc1ccc(OC(F)(F)Cl)cc1 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][Cl][C][=C][Ring1][O] | c14ccc3cc1.n15ccnc1.O3C(F)(F)Cl.O=C2C5.N24 |
6489 | CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][O][C][=C][Ring1][P] | c15cn2nc(C)c(C)nc2n1.c14ccc5cc1.CC4 |
6491 | CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)NC(=O)N1 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(Cl)cc1.C4(C)C.O34 |
6492 | Cc1nc(-c2ccccn2)nc(N2CCCC2)c1Cl | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][P][Cl] | Cc1nc4nc3c1Cl.c14ccccn1.N13CCCC1 |
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