ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
49195 | OC(c1cccnc1)C(CCc1ccccn1)c1ccccn1 | [O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | OC4C2CC3.c14cccnc1.c13ccccn1.c12ccccn1 |
49197 | COc1cc2nnn(-c3ccncc3)c2cc1OC | [C][O][C][=C][C][N][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][#C][O][C] | c14cc2nnn6c2cc15.c16ccncc1.CO4.O5C |
49198 | CCOC(=O)C=C(C)Sc1cc(O)ccc1O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O] | c15cc(O)ccc1O.C2(=O)C=4.C=4(C)S5.CC3.O23 |
49200 | COc1ccc(OC)c(-n2nnc3ccccc3c2=O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring1] | n16nnc2ccccc2c1=O.c14ccc5c6c1.CO4.O5C |
49201 | Cn1c(N)c(C(=O)c2cccs2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | Cn1c(N)c4c(=O)n(C)c1=O.c13cccs1.C34=O |
49204 | CNc1c(C(=O)Nc2ccccc2)c(=O)n(C)c(=O)n1C | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C] | c14c6c(=O)n(C)c(=O)n1C.c15ccccc1.C36=O.CN4.N35 |
49205 | CCC(C)n1c(C)nc2cc(C(F)(F)F)cc(N)c21 | [C][C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][N][=C][Ring1][O][Ring1][#C] | n13c(C)nc2cc4cc(N)c21.CCC3C.C4(F)(F)F |
49206 | CCCCn1c(C)nc2cc(C(F)(F)F)cc(N)c21 | [C][C][C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][N][=C][Ring1][O][Ring1][#C] | n13c(C)nc2cc4cc(N)c21.CCCC3.C4(F)(F)F |
49207 | CCCn1c(C)nc2cc(C(F)(F)F)cc(N)c21 | [C][C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][N][=C][Ring1][O][Ring1][#C] | n13c(C)nc2cc4cc(N)c21.C4(F)(F)F.CCC3 |
49208 | CCOC(=O)c1cc2c(OC)c(OC)ccc2cc1N | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][=C][Ring1][=C][N] | c17cc2c5c6ccc2cc1N.C37=O.CC4.O34.O5C.O6C |
49209 | Nc1ccc(-c2csc(COc3ccccc3)n2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Nc1ccc7cc1.c17csc6n1.c15ccccc1.C46.O45 |
49210 | Nc1nc(N)c2nc(SC34CC5CC(CC(C5)C3)C4)c(N)nc2n1 | [N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring1][=Branch1][S][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][N][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | Nc1nc(N)c2nc6c(N)nc2n1.C127CC3CC(CC(C3)C1)C2.S67 |
49211 | Cc1nc(N)c2nc(SC(C)C)c(N)nc2n1 | [C][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][Branch1][C][N][=N][C][Ring1][O][=N][Ring1][S] | Cc1nc(N)c2nc4c(N)nc2n1.C3(C)C.S34 |
49213 | CN(c1ccccc1)c1nc(=O)c2cc3ccc(=O)oc3cc2o1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O][Ring1][S] | c14nc(=O)c2cc3ccc(=O)oc3cc2o1.c15ccccc1.CN45 |
49214 | COc1cc(CC(NC(C)=O)C(C)=O)cc(OC)c1OC | [C][O][C][=C][C][Branch1][S][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c13cc7cc4c15.C7C6C(C)=O.C2(C)=O.CO3.N26.O4C.O5C |
49215 | COc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)oc(=O)c1 | [C][O][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1] | C=7c1cc4c5c6c1.c13cc(C=7)oc(=O)c1.CO3.O4C.O5C.O6C |
49216 | Cc1ccc(S(=O)(=O)CCC(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.c13ccccc1 |
49217 | Cc1ccc(-c2cnc3[nH]c(=O)[nH]c(=O)c3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14cnc2[nH]c(=O)[nH]c(=O)c2n1.Cc1ccc4cc1 |
49219 | c1ccc2nc(-c3cnc4ccccc4n3)cnc2c1 | [C][=C][C][=C][N][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c1ccc2nc5cnc2c1.c15cnc2ccccc2n1 |
49220 | c1ccc(-c2nnn(-n3nnc(-c4ccccc4)n3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][N][C][N][=N][N][Branch2][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15nnn(-n2nnc6n2)n1.c1ccc5cc1.c16ccccc1 |
49221 | CCOC(=O)C#Cc1cccc(C#CC(=O)OCC)c1 | [C][C][O][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][Branch1][#Branch2][C][#C][C][=Branch1][C][=O][O][C][C][=C][Ring1][=N] | C2(=O)C#Cc1cccc(C#CC3=O)c1.CC4.O24.O35.C5C |
49223 | O=c1c2oc3ccccc3oc=2c(=O)c2ccccc12 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | O=c1c2oc3ccccc3oc=2c(=O)c2ccccc12 |
49224 | O=C1c2ccccc2C(O)(C#Cc2ccccc2)c2cnccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1c2ccccc2C(O)(C#Cc2ccccc2)c2cnccc21 |
49225 | Cn1c(=O)n(CCn2c(=O)n(C)c3ccccc32)c2ccccc21 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c(=O)n4c2ccccc21.n15c(=O)n(C)c2ccccc21.C4C5 |
49226 | Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)Nn2nnc4n2)cc1.c14ccccc1 |
49227 | O=C(COCc1ccccc1)OCc1ccccc1 | [O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccccc1.O=C2C3.O34.C46.O25.C57 |
49229 | COC(=O)C(NC(=O)OCc1ccccc1)C(C)O | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O] | C2(=O)C6C(C)O.c17ccccc1.C34=O.CO2.N46.O35.C57 |
49230 | NC(=O)CCCC(C(N)=O)(c1ccccc1)c1ccccc1 | [N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | NC(=O)CCCC23C(N)=O.c12ccccc1.c13ccccc1 |
49234 | CCc1nn2c(=O)nc(Oc3ccccc3)nc2s1 | [C][C][C][=N][N][C][=Branch1][C][=O][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][S][Ring1][P] | c16nn2c(=O)nc4nc2s1.c15ccccc1.CC6.O45 |
49235 | Cc1cccc2nc(Oc3ccccc3)nc(=O)n12 | [C][C][=C][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][Ring1][=C] | Cc1cccc2nc4nc(=O)n12.c15ccccc1.O45 |
49236 | CCOC(=O)CCc1nn(C)c2ccc(CC)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | c15nn(C)c2ccc6cc2c1=O.C3(=O)CC5.CC4.O34.C6C |
49237 | COc1cc2cnc(-c3ccccc3)c(O)c2cc1OC | [C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2cnc6c(O)c2cc15.c16ccccc1.CO4.O5C |
49238 | CCOC(=O)Cn1c(=O)cc(-c2ccccc2)oc1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O] | n15c(=O)cc6oc1=O.c16ccccc1.C3(=O)C5.CC4.O34 |
49239 | FC(F)(F)c1nnc(-c2ccc3ccccc3c2)nn1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=N][Ring1][S] | c15ccc2ccccc2c1.c14nnc5nn1.FC4(F)F |
49240 | CCc1c2c(c(C)n1C)C(c1ccccc1)=NCC(=O)N2 | [C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13c2c(c(C)n1C)C(c1ccccc1)=NCC(=O)N2.CC3 |
49241 | Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][C][=Branch1][C][=O][N][Ring1][#C] | Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2 |
49242 | COc1ccc(C=Cc2ccnnc2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13ccc(C=6)c4c15.C=6c1ccnnc1.CO3.O4C.O5C |
49243 | C=Cc1ccc(NC(=O)CCn2cnc3c(N)ncnc32)cc1 | [C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n16cnc2c(N)ncnc21.C=Cc1ccc5cc1.C4(=O)CC6.N45 |
49244 | CCOC(=O)c1c(N)oc(=O)c2c1-c1ccccc1C2=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | c15c(N)oc(=O)c2c1-c1ccccc1C2=O.C35=O.CC4.O34 |
49245 | CSc1nc(N)c(C(=O)NC2CCCCC2)s1 | [C][S][C][=N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C] | c16nc(N)c5s1.C14CCCCC1.C35=O.CS6.N34 |
49246 | CSc1nc(N)c(C(=O)Nc2ccccc2)s1 | [C][S][C][=N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c16nc(N)c5s1.c14ccccc1.C35=O.CS6.N34 |
49247 | CSc1nc(N)c(C(=O)Nc2cccc3ccccc23)s1 | [C][S][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c15cccc2ccccc12.c17nc(N)c6s1.C46=O.CS7.N45 |
49248 | CSc1nc(N)c(C(=O)N2CCCCC2)s1 | [C][S][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | c15nc(N)c4s1.N13CCCCC1.C34=O.CS5 |
49249 | CCSc1nc(N)c(C(=O)N2CCCCC2)s1 | [C][C][S][C][=N][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | c16nc(N)c5s1.N13CCCCC1.C35=O.CC4.S46 |
49250 | Nc1nc(SCc2ccccc2)sc1C(=O)N1CCCCC1 | [N][C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Nc1nc7sc15.c16ccccc1.N13CCCCC1.C35=O.S47.C46 |
49252 | CCOC(=O)C1(n2[nH]c(=O)n(-c3ccccc3)c2=O)CC(C)OC1=O | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O] | C167CC(C)OC1=O.n17[nH]c(=O)n8c1=O.c18ccccc1.C46=O.CC5.O45 |
49253 | Cn1cc(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c(=O)n(C)c1=O | [C][N][C][=C][Branch2][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1cc4c(=O)n(C)c1=O.n14[nH]c(=O)n5c1=O.c15ccccc1 |
49255 | COc1ccc(-c2nn(C)c3c2C(=O)CCC3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c16nn(C)c2c1C(=O)CCC2.c14ccc6cc15.CO4.O5C |
49256 | Cn1c(N)c(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch2][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(N)c4c(=O)n(C)c1=O.n14[nH]c(=O)n5c1=O.c15ccccc1 |
49257 | Cc1ccc(-c2nc3c(N)nc(N)nc3nc2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][=C][Ring1][N][N][C][=C][Ring2][Ring1][Ring1] | c14nc2c(N)nc(N)nc2nc1N.Cc1ccc4cc1 |
49258 | Cc1cccc(-c2nc3c(N)nc(N)nc3nc2N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][=C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | c14nc2c(N)nc(N)nc2nc1N.Cc1cccc4c1 |
49260 | CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][O][C][Branch1][C][C][=O] | c15ccc2ccc(=O)oc2c16.CC3=O.C4(C)=O.O35.O46 |
49261 | CC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C | [C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | c16ccc(S(N)(=O)=O)cc1.C4C3=O.CC2=O.N245.C5(C)C.N36 |
49263 | Cc1cccn2c(CCc3nnc4c(C)cccn34)nnc12 | [C][C][=C][C][=C][N][C][Branch2][Ring1][Ring1][C][C][C][=N][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccn2c5nnc12.c16nnc2c(C)cccn12.C5C6 |
49264 | COc1ccc(-c2noc(=O)c3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring1][P] | c15noc(=O)c2ccccc12.c14ccc5cc1.CO4 |
49265 | Cc1cccc2nnc(CCCc3nnc4cccc(C)n34)n12 | [C][C][=C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#Branch2][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2nnc5n12.c16nnc2cccc(C)n12.C5CC6 |
49266 | Cc1cccn2c(CCCc3nnc4c(C)cccn34)nnc12 | [C][C][=C][C][=C][N][C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccn2c5nnc12.c16nnc2c(C)cccn12.C5CC6 |
49267 | Cn1c(=O)c2conc2n(-c2ccc(Cl)cc2)c1=O | [C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=O] | Cn1c(=O)c2conc2n3c1=O.c13ccc(Cl)cc1 |
49268 | COc1cc2cnc(-c3ccncc3)c(N)c2cc1OC | [C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2cnc6c(N)c2cc15.c16ccncc1.CO4.O5C |
49269 | COc1ccc(OC)c(NC(=O)N2CCCC2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S] | c15ccc6c7c1.N14CCCC1.C34=O.CO5.O6C.N37 |
49270 | CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12 | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1] | c14c2occc2cc2ccc(=O)oc12.CC(C)(O)C(O)C3.O34 |
49271 | COc1nc(NCC(C)O)nc(NCC(C)O)n1 | [C][O][C][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=N][Ring1][S] | c12nc5nc6n1.C3C(C)O.C4C(C)O.CO2.N35.N46 |
49273 | CCOC(=O)c1[nH]c2ccc(OC)c3c2c1CCC3=O | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][C][Ring1][=Branch1][=O] | c17[nH]c2ccc6c3c2c1CCC3=O.C47=O.CC5.O45.O6C |
49274 | CCOC(=O)c1[nH]c2ccc(O)c3c2c1CCC3=O | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][Ring1][=Branch1][=O] | c16[nH]c2ccc(O)c3c2c1CCC3=O.C46=O.CC5.O45 |
49276 | COc1ccccc1C(O)(C(F)(F)F)C(F)(F)F | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C3(O)(C(F)(F)F)C(F)(F)F.c12ccccc13.CO2 |
49278 | COc1ccc(NC(=O)Nc2ccc(Cl)cc2)nn1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][P] | c15ccc6nn1.c17ccc(Cl)cc1.C34=O.CO5.N36.N47 |
49279 | CCN(Cc1ccc(C(=O)OC)cc1)c1cccc(NC(C)=O)c1 | [C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | c19ccc8cc1.c16cccc7c1.N456.C28=O.C3(C)=O.CC4.C59.O2C.N37 |
49281 | CC(Oc1ccccc1-c1ccccc1)C(=O)N(C)C | [C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14ccccc15.c15ccccc1.CC3C2=O.N2(C)C.O34 |
49282 | C=CCn1c(SCc2ccccc2)nccc1=O | [C][=C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Ring1][=C][=O] | n14c6nccc1=O.c15ccccc1.C=CC4.S36.C35 |
49283 | C=CCn1ccc(=O)nc1SCc1ccccc1 | [C][=C][C][N][C][=C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n13ccc(=O)nc15.c14ccccc1.C=CC3.S25.C24 |
49285 | COc1cc(NCc2ccccc2)c2ncccc2c1 | [C][O][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c13cc5c2ncccc2c1.c16ccccc1.CO3.N45.C46 |
49286 | CC(=O)Nc1c(N)c2ccccc2c2ccccc12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c14c(N)c2ccccc2c2ccccc12.CC3=O.N34 |
49287 | COc1ccc(C(O)(c2ccccc2)C(O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc4cc1.C45(O)C6O.c15ccccc1.c16ccccc1.CO3 |
49288 | CC(=O)Nc1c(Br)cc(C)cc1Br | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Br] | c13c(Br)cc(C)cc1Br.CC2=O.N23 |
49289 | COc1nc(Nc2ccccc2OC)nc(OC)n1 | [C][O][C][=N][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][P] | c13nc4nc6n1.c17ccccc15.CO3.N67.O5C.O4C |
49290 | O=S(=O)(CC=CCS(=O)(=O)c1ccccc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC=2)c1ccccc1.C=2CS(=O)(=O)c1ccccc1 |
49291 | CCOC(=O)c1cc2nc3ccccn3c(=O)c2cc1N | [C][C][O][C][=Branch1][C][=O][C][=C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Ring1][#C][N] | c16cc2nc3ccccn3c(=O)c2cc1N.C46=O.CC5.O45 |
49293 | O=C1c2ccccc2C2N1CCC1CCc3ccccc3N12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring1][=C] | O=C1c2ccccc2C2N1CCC1CCc3ccccc3N12 |
49295 | CSc1ccc(NC(=O)n2nnc3ccccc32)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | C4(=O)n1nnc2ccccc21.c16ccc5cc1.CS6.N45 |
49296 | Cc1cc(C)c(Cn2c(=O)[nH][nH]c2=O)cc1Cn1c(=O)[nH][nH]c1=O | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][NH1][NH1][C][Ring1][=Branch1][=O][C][=C][Ring1][#C][C][N][C][=Branch1][C][=O][NH1][NH1][C][Ring1][=Branch1][=O] | Cc1cc(C)c5cc16.n13c(=O)[nH][nH]c1=O.n14c(=O)[nH][nH]c1=O.C35.C46 |
49297 | CN(C)S(=O)(=O)CC(O)C(Cl)(Cl)Cl | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | S1(=O)(=O)CC(O)C(Cl)(Cl)Cl.CN1C |
49299 | O=S(=O)(CC(O)C(Cl)(Cl)Cl)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)CC(O)C(Cl)(Cl)Cl.N12CCCCC1 |
49300 | Nc1nc(=O)[nH]c2c1ncn2C1CC(O)C(CO)O1 | [N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2] | Nc1nc(=O)[nH]c2c1ncn24.C14CC(O)C3O1.C3O |
49301 | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N)c1 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c12nc(N)nc(N)c13.c13ccc(Cl)c(N)c1.CC2 |
49302 | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(NC(C)=O)c1 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c14nc(N)nc(N)c15.c15ccc(Cl)c3c1.C2(C)=O.CC4.N23 |
49303 | COC(=O)c1ccc(SCCC(=O)CO)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][C][C][=Branch1][C][=O][C][O][C][=C][Ring1][=N] | c14ccc5cc1.C3CC(=O)CO.C24=O.CO2.S35 |
49304 | CN(C)c1oc2ccc3ccccc3c2c(=O)c1C#N | [C][N][Branch1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][C][#N] | c14oc2ccc3ccccc3c2c(=O)c1C#N.CN4C |
49305 | CC(=O)Nc1ccc(Cl)cc1C(O)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(Cl)cc14.c15ccccc1.CC2=O.C45O.N23 |
49306 | COc1ccc(CCn2c(C)nc3ccc(C)cc3c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch1][O][C] | n16c(C)nc2ccc(C)cc2c1=O.c14ccc7cc15.C7C6.CO4.O5C |
49307 | C=CCSc1nc2ccccc2c(=O)n1Cc1ccco1 | [C][=C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1] | c16nc2ccccc2c(=O)n14.c15ccco1.C=CC3.S36.C45 |
49309 | CCCC(Nc1nccs1)Nc1nccs1 | [C][C][C][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | CCCC23.c14nccs1.c15nccs1.N24.N35 |
49310 | c1ccc(C(Nc2nccs2)Nc2nccs2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c1ccc7cc1.c15nccs1.c16nccs1.C347.N35.N46 |
49311 | Fc1ccccc1C(Nc1ncccn1)Nc1ncccn1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Fc1ccccc16.c14ncccn1.c15ncccn1.C236.N24.N35 |
49315 | CC1Cn2c(nc3sc4c(c3c2=O)CCCC4)S1 | [C][C][C][N][C][=Branch2][Ring1][Branch1][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2][S][Ring1][P] | CC1Cn2c(nc3sc4c(c3c2=O)CCCC4)S1 |
49316 | CCCCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc8cc1.c17nnc(C)s1.CCCC5.C34=O.O56.N38.N47 |
49317 | COc1cc(CCNC(C)=O)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][C] | c13cc7cc4c15.C7C6.C2(C)=O.CO3.N26.O4C.O5C |
49318 | C(=CCSc1ccccn1)CSc1ccccn1 | [C][=Branch1][N][=C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccn1.c16ccccn1.C=4C3.C=4C2.S25.S36 |
49319 | CC(=O)Nc1ccc2nc(SC(C)C)sc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][S][C][Ring1][=Branch2][=C][Ring1][=N] | c15ccc2nc6sc2c1.CC3=O.C4(C)C.N35.S46 |
49320 | C=CCSc1nc2ccc(NC(C)=O)cc2s1 | [C][=C][C][S][C][=N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c16nc2ccc5cc2s1.C=CC4.C3(C)=O.S46.N35 |
49321 | CCOC(=O)Nc1nc2ccc(NC(C)=O)cc2s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c17nc2ccc8cc2s1.C34=O.C5(C)=O.CC6.O36.N47.N58 |
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