ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45179 | CCOC(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Ring1][S][C] | c17ncc6cc1Cl.c15cnn7c1C.C6(F)(F)F.C35=O.CC4.O34 |
45181 | O=C(Nc1ccc(F)cc1F)c1ccc(-n2cncn2)nc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c14ccc(F)cc1F.c15ccc6nc1.n16cncn1.O=C35.N34 |
45182 | O=C(Nc1cccn2ncnc12)c1cccc(C(F)(F)F)c1 | [O][=C][Branch1][#C][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccn2ncnc12.c15cccc6c1.C6(F)(F)F.O=C35.N34 |
45183 | O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][N] | c18ccc(Cl)cc1.c16ccccc1.c17cn8nn1.O=C34.N46.O35.C57 |
45184 | CCNC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1 | [C][C][N][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][N] | c18ccc(Cl)cc1.c17cn8nn1.C34=O.CC6.N46.O35.C57 |
45188 | COC(=O)CSc1ncnc2c1[nH]c1ccccc12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ncnc2c1[nH]c1ccccc12.C3(=O)C4.CO3.S45 |
45189 | COc1ccc(C(C(N)=O)c2ncc(C(F)(F)F)cc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Branch1] | c14ncc6cc1Cl.c13ccc5cc1.C45C(N)=O.C6(F)(F)F.CO3 |
45190 | N#Cc1nnn2c1nc(N)c1ncc(C(F)(F)F)cc12 | [N][#C][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring1][#C] | N#Cc1nnn2c1nc(N)c1ncc3cc12.C3(F)(F)F |
45191 | O=S(=O)(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(C2)c1ccccc1.c12ncc3cc1Cl.C3(F)(F)F |
45193 | Cc1ncn(-c2ccc(C(=O)Oc3ccccc3)cn2)n1 | [C][C][N][=C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][N][=Ring2][Ring1][Ring2] | c17ccc6cn1.Cc1ncn7n1.c15ccccc1.C46=O.O45 |
45194 | Cc1ncn(-c2ccc(C(=O)OCc3ccccc3)cn2)n1 | [C][C][N][=C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S][N][=Ring2][Ring1][Branch1] | c18ccc6cn1.Cc1ncn8n1.c17ccccc1.C46=O.O45.C57 |
45195 | Nc1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1 | [N][C][C][=C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][N][=Ring2][Ring1][C] | Nc1ccn4c(=O)n1.c14ncc3cc1Cl.C3(F)(F)F |
45196 | O=C1Nc2ccccc2C1c1ncc(C(F)(F)F)cc1Cl | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | O=C1Nc2ccccc2C1c1ncc3cc1Cl.C3(F)(F)F |
45197 | NC(=O)Nc1cccn1-c1ncc(C(F)(F)F)cc1Cl | [N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c15ncc4cc1Cl.c13cccn15.C4(F)(F)F.NC2=O.N23 |
45198 | COC(=O)c1cnc(SCc2ccc(C)cc2)n1C | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C] | c15cnc7n1C.c16ccc(C)cc1.C35=O.CO3.S47.C46 |
45199 | FC(F)(F)c1cnc(-c2cnc(Cn3cncn3)nc2)c(Cl)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | c16cnc7c(Cl)c1.c17cnc5nc1.n14cncn1.FC6(F)F.C45 |
45200 | CSc1nc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1 | [C][S][C][N][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | c15nc2ncc6cn2n1.c16ncc4cc1Cl.C4(F)(F)F.CS5 |
45201 | COc1ccc(S(=O)(=O)c2cnns2)cc1 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][=C][Ring1][=C] | c13ccc(S(=O)(=O)c2cnns2)cc1.CO3 |
45202 | COc1cc2nc(N(C)C)oc(=O)c2cc1OC | [C][O][C][=C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][O][C] | c13cc2nc5oc(=O)c2cc14.N5(C)C.CO3.O4C |
45203 | Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc4nc(C)n1.c15ccc(Cl)cc1Cl.C35=O.O34 |
45204 | Cc1cc(OC(=O)c2c(Cl)cccc2Cl)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc4nc(C)n1.c15c(Cl)cccc1Cl.C35=O.O34 |
45205 | CSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1C | [C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C] | S4(=O)(=O)c1ccc(Cl)cc1.c16nnc5n1C.CS6.C35.N34 |
45206 | CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SC | [C][C][N][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][S][C] | S4(=O)(=O)c1ccc(Cl)cc1.n15c6nnc17.CC5.C36.N34.S7C |
45207 | COC(=O)C1CC(O)CN1C(=O)NC1CCCCC1 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C16CC(O)CN13.C15CCCCC1.C26=O.C34=O.CO2.N45 |
45208 | Cn1c(CO)cnc1SCC(=O)c1ccc(Br)cc1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cn1c4cnc15.c13ccc(Br)cc1.C2C3=O.C4O.S25 |
45209 | COC(=O)c1cnc(C(C#N)c2ccccn2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14cnc5c2ccccc12.c16ccccn1.C56C#N.C34=O.CO3 |
45211 | Cc1nn(C)c(C(C#N)c2cccs2)c1S(=O)(=O)N(C)C | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nn(C)c4c1S3(=O)=O.c15cccs1.C45C#N.N3(C)C |
45212 | Cc1cc2c(ncn2C(C)C)c(NS(=O)(=O)N(C)C)c1C | [C][C][=C][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc2c(ncn24)c3c1C.N3S(=O)(=O)N(C)C.C4(C)C |
45213 | C=CCn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O | [C][=C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Ring1][#C][=O] | n13cc4cc(C#N)c1=O.c14ccc(Cl)cc1.C=CC3 |
45214 | CC(C)n1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O | [C][C][Branch1][C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Ring1][#C][=O] | n13cc4cc(C#N)c1=O.c14ccc(Cl)cc1.CC3C |
45215 | CCOC(=O)C(C)Sc1ncc(OC)c(OC)n1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c17ncc5c4n1.C2(=O)C6C.CC3.O23.S67.O5C.O4C |
45216 | COc1ccc(Cn2cnc3c(N)c(C)c(C)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=Branch2][Ring1][N][C][=C][Ring2][Ring1][Ring1] | n15cnc2c(N)c(C)c(C)cc21.c14ccc6cc1.CO4.C56 |
45217 | Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=N][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] | n16cnc2c5c(C)c(C)cc21.Cc1cccc7c1.S4(C)(=O)=O.C67.N45 |
45219 | COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C(N)=O | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][C][Branch1][C][N][=O] | c13ccnc(S(=O)(=O)c2ccc(Cl)cc2)c14.C4(N)=O.CO3 |
45220 | Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1cc(C)c(S(=O)(=O)c2cc(F)ccc2C)c(=O)[nH]1 |
45221 | Cn1nc(-c2ccccc2)c(CO)c1Oc1ccc(F)cc1 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][=C][Ring1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1nc6c5c13.c14ccc(F)cc1.c16ccccc1.C5O.O34 |
45222 | Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2C)c(=O)[nH]1 |
45223 | CCOC(=O)c1c(N)[nH]c2ccc(C(F)(F)F)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][NH1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][Ring1][#Branch2] | c15c(N)[nH]c2ccc6cc12.C6(F)(F)F.C35=O.CC4.O34 |
45225 | Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | C4S(=O)(=O)c1ccccc1.Cc1nc3cc4n1.N13CCOCC1 |
45226 | Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCCCC2)n1 | [C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | C4S(=O)(=O)c1ccccc1.Cc1nc3cc4n1.N13CCCCC1 |
45227 | COCc1cc(N2CCOCC2)nc(-c2ccccc2)n1 | [C][O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15cc4nc6n1.N14CCOCC1.c16ccccc1.CO3.C35 |
45228 | COCc1cc(N2CCCC2)nc(-c2ccccc2)n1 | [C][O][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c15cc4nc6n1.c16ccccc1.N14CCCC1.CO3.C35 |
45230 | CSc1cc(-c2ccccc2)n(C)c(=O)c1C#N | [C][S][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=C][C][#N] | c13cc4n(C)c(=O)c1C#N.c14ccccc1.CS3 |
45231 | C=CCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O | [C][=C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n13c5cc4c(C#N)c1=O.c15ccccc1.C=CC3.S4C |
45232 | CCCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O | [C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n13c5cc4c(C#N)c1=O.c15ccccc1.CCC3.S4C |
45233 | COCc1cc(NC(C)C)nc(-c2ccccc2)n1 | [C][O][C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | c16cc5nc7n1.c17ccccc1.C4(C)C.CO3.C36.N45 |
45234 | CCn1c(-c2ccc(Cl)cc2)cc(SC)c(C#N)c1=O | [C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Ring1][P][=O] | n13c5cc4c(C#N)c1=O.c15ccc(Cl)cc1.CC3.S4C |
45236 | N#Cc1ccncc1[S+]([O-])c1ccc(Cl)cc1 | [N][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N#Cc1ccncc1[S+]([O-])c1ccc(Cl)cc1 |
45237 | CCOC(=O)c1cn(Cc2ccc(C)cc2)c2cc(F)ccc2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | c15cn6c2cc(F)ccc2c1=O.c17ccc(C)cc1.C35=O.CC4.O34.C67 |
45238 | COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | N15c2ccccc2OCC1C.c14ccc(S5(=O)=O)cc1.CO4 |
45239 | CC(C)c1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)o1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N][O][Ring2][Ring1][C] | c16cc2c5nn(C)c2s1.c14nnc6o1.C5(F)(F)F.CC4C |
45240 | CC1COc2ccccc2N1C(=O)c1ccc(F)cc1 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1COc2ccccc2N13.c14ccc(F)cc1.C34=O |
45241 | COCc1cc(NCc2ccc(Cl)cc2)nc(C)n1 | [C][O][C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][S] | c16cc5nc(C)n1.c17ccc(Cl)cc1.CO3.C36.N45.C47 |
45242 | COCc1cc(SCc2ccc(Cl)cc2)nc(C)n1 | [C][O][C][C][=C][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][S] | c15cc7nc(C)n1.c16ccc(Cl)cc1.CO3.C35.S47.C46 |
45243 | COCc1cc(Sc2ccc(Cl)cc2)nc(C)n1 | [C][O][C][C][=C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][#C] | c14cc5nc(C)n1.c16ccc(Cl)cc1.CO3.C34.S56 |
45244 | COCc1cc(SC2CCCCC2)nc(C)n1 | [C][O][C][C][=C][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=C] | c14cc5nc(C)n1.C16CCCCC1.CO3.C34.S56 |
45246 | COCc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1 | [C][O][C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][P] | c14cc(S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1.CO3.C34 |
45247 | COCc1cc(S(=O)(=O)C2CCCCC2)nc(C)n1 | [C][O][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][S] | c14cc(S(=O)(=O)C2CCCCC2)nc(C)n1.CO3.C34 |
45248 | Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F | [C][N][N][=C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] | Cn1nc5cc17.c16ccccc1.C7(F)(F)F.C34=O.O35.N46 |
45249 | O=c1c(Br)c(Br)cnn1-c1ccc(F)cc1 | [O][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c(Br)c(Br)cnn12.c12ccc(F)cc1 |
45250 | CN(C)c1nc(N(C)C)n(Cc2ccc(Cl)cc2)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][S] | c13nc4n5n1.c16ccc(Cl)cc1.CN3C.N4(C)C.C56 |
45251 | CN(C)c1nc(N(C)C)n(Cc2ccc(Br)cc2)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=Ring1][S] | c13nc4n5n1.c16ccc(Br)cc1.CN3C.N4(C)C.C56 |
45252 | CN(C)c1nc(N(C)C)n(Cc2c(Cl)cccc2Cl)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][=Ring1][P] | c16c(Cl)cccc1Cl.c13nc4n5n1.CN3C.N4(C)C.C56 |
45253 | CN(C)c1nc(N(C)C)n(Cc2ccc(F)cc2)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][S] | c13nc4n5n1.c16ccc(F)cc1.CN3C.N4(C)C.C56 |
45254 | FC(F)(F)c1nnc2ccc(N3CCCC3)nn12 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][O] | c15nnc2ccc4nn12.N14CCCC1.FC5(F)F |
45255 | CC(=O)Oc1nnc2c(Cl)cc(C(F)(F)F)cn12 | [C][C][=Branch1][C][=O][O][C][=N][N][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=C][Ring1][O] | c14nnc2c(Cl)cc5cn12.C5(F)(F)F.CC3=O.O34 |
45256 | COc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c14ccc2nnc7n2n1.c15ccc6cc1.C7(F)(F)F.CO5.O46 |
45257 | CN(C)c1nnnn1S(=O)(=O)c1cccc(C(F)(F)F)c1 | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c12nnnn1S(=O)(=O)c1cccc3c1.C3(F)(F)F.CN2C |
45259 | Nc1c(-c2ccccc2)cnc2nc(N3CCOCC3)nn12 | [N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][Ring1][O] | Nc1c5cnc2nc4nn12.c15ccccc1.N14CCOCC1 |
45260 | Nc1c(-c2ccsc2)cnc2nc(N3CCOCC3)nn12 | [N][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][O] | Nc1c5cnc2nc4nn12.N14CCOCC1.c15ccsc1 |
45261 | c1ccc(-c2ccnc3nc(N4CCOCC4)nn23)nc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][N][=C][Ring2][Ring1][Branch1] | c16ccnc2nc5nn12.c1ccc6nc1.N15CCOCC1 |
45262 | Nc1c(-c2ccc(Cl)cc2)cnc2nc(N3CCOCC3)nn12 | [N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][=Branch1][Ring1][O] | Nc1c5cnc2nc4nn12.c15ccc(Cl)cc1.N14CCOCC1 |
45263 | c1cn(-c2ccc(-c3ccnc4nc(N5CCOCC5)nn34)cc2)cn1 | [C][=C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2] | c18ccnc2nc6nn12.c17ccc8cc1.N16CCOCC1.c1cn7cn1 |
45264 | c1coc(-c2ccnc3nc(N4CCOCC4)nn23)c1 | [C][=C][O][C][Branch2][Ring1][Branch2][C][=C][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.N15CCOCC1.c1coc6c1 |
45266 | Brc1ccc(-c2ccnc3ncnn23)cc1 | [Br][C][=C][C][=C][Branch1][=C][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring1][#C] | c14ccnc2ncnn12.Brc1ccc4cc1 |
45267 | CC(Oc1ncn(-c2ccccc2)n1)c1ccnc(N)n1 | [C][C][Branch2][Ring1][Ring1][O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] | c15ccnc(N)n1.c14ncn6n1.c16ccccc1.CC35.O34 |
45269 | COC(=O)c1ccccc1[S+]([O-])c1snnc1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][S][N][=N][C][=Ring1][Branch1][C] | c13ccccc1[S+]([O-])c1snnc1C.C23=O.CO2 |
45270 | Cc1nnsc1[S+]([O-])c1ccc(Br)cc1 | [C][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1nnsc1[S+]([O-])c1ccc(Br)cc1 |
45271 | Cc1nnsc1[S+]([O-])c1ccc(C(F)(F)F)cc1 | [C][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cc1nnsc1[S+]([O-])c1ccc2cc1.C2(F)(F)F |
45272 | Cc1nnsc1[S+]([O-])c1ccc(Cl)cc1 | [C][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nnsc1[S+]([O-])c1ccc(Cl)cc1 |
45273 | CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)n1C | [C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][Ring2][Ring1][Ring1][C] | c17cccn4c1=O.c16nnc7n1C.c15ccccc1.CS6.C45 |
45274 | Cc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(N)=O)c2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2cc5c4c2n1.c15ccc(Cl)cc1.C4(N)=O |
45275 | CN(C)c1nc2c(c(N)nn2-c2ccc(F)cc2)c(=O)o1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][C] | c13nc2c(c(N)nn24)c(=O)o1.c14ccc(F)cc1.CN3C |
45276 | CCOC(=O)c1ccccc1-c1csc(NC(=O)c2ccco2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c18ccccc19.c19csc6n1.c17ccco1.C38=O.C47=O.CC5.O35.N46 |
45277 | CC(=O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1 | [C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Branch1][C][C][=N][Ring1][P] | c15ncc4cc1Cl.c13cn5c(C)n1.C4(F)(F)F.CC3=O |
45278 | CC(=O)Nc1ccc(Oc2ccc3c(C)nccc3n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][Branch1][C][C][=N][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C] | c15ccc2c(C)nccc2n1.c17ccc6cc1.CC4=O.N47.O56 |
45279 | COC(=O)C(NC(=O)Nc1ccccc1)C(C)(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)(C)C.c16ccccc1.C34=O.CO2.N35.N46 |
45280 | COC(=O)C(NC(=O)NC1CCCCC1)C(C)(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)(C)C.C16CCCCC1.C34=O.CO2.N35.N46 |
45281 | O=C1c2ccccc2CN1C(CO)c1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2CN13.c14ccccc1.C34CO |
45283 | CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C] | c14cc6n5n1.c16ccc(Cl)cc1.c15ccccc1.C34=O.CN3 |
45284 | CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)c1ccsc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C16Cc2ccccc2CN14.c17ccsc1.CC5(C)C.C36=O.C47=O.N35 |
45286 | COc1ccc(-n2cnc3sccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | n15cnc2sccc2c1=O.c14ccc5cc1.CO4 |
45288 | CC(=O)Nc1ccc(S(=O)(=O)NC(CO)c2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.c17ccccc1.C47CO.CC3=O.N36.N45 |
45290 | Cc1ccc(Sc2ncnc3onc(C)c23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][P] | c14ncnc2onc(C)c12.Cc1ccc5cc1.S45 |
45291 | Cc1noc2ncnc(Sc3ccc(Cl)cc3)c12 | [C][C][=N][O][C][=N][C][=N][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][Ring1][=C] | Cc1noc2ncnc4c12.c15ccc(Cl)cc1.S45 |
45292 | COc1ccc(Sc2ncnc3onc(C)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][P] | c15ncnc2onc(C)c12.c14ccc6cc1.CO4.S56 |
45293 | Cc1ccc(Sc2ncnc3onc(C)c23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | c14ncnc2onc(C)c12.Cc1ccc5c(C)c1.S45 |
45294 | O=C(Nc1ccc(Cl)cc1)C1CCC(=O)N1Cc1cccs1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(Cl)cc1.C14CCC(=O)N15.c16cccs1.O=C24.N23.C56 |
45295 | O=C(C1CCC(=O)N1Cc1cccs1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | C13CCC(=O)N14.N12CCOCC1.c15cccs1.O=C23.C45 |
45296 | CN(C)C(=O)C1CCC(=O)N1Cc1cccs1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | C13CCC(=O)N14.c15cccs1.CN2C.C23=O.C45 |
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