ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
46122 | O=c1ccn(Nc2ncc(C(F)(F)F)cc2Cl)cc1 | [O][=C][C][=C][N][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C] | O=c1ccn(Nc2ncc3cc2Cl)cc1.C3(F)(F)F |
46123 | COC(=O)c1sccc1OC(C)c1ccnc2nc(N)nn12 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][C][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c17ccnc2nc(N)nn12.c16sccc15.C36=O.C47C.CO3.O45 |
46124 | CC(Oc1ccc(F)cc1)c1ccnc2nc(N)nn12 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.c14ccc(F)cc1.CC35.O34 |
46127 | COc1ccc(NC(=O)CS(=O)(=O)c2cccc(Cl)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1cccc(Cl)c1.c14ccc5cc1.CO4.N35 |
46128 | COc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1ccc(F)cc1.c14ccc5cc1.CO4.N35 |
46129 | COc1ccc(NC(=O)CS(=O)(=O)c2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1ccccc1Cl.c14ccc5cc1.CO4.N35 |
46130 | O=C(CSc1ccc(F)cc1)N1CCOCC1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(F)cc1.N12CCOCC1.O=C2C3.S34 |
46131 | O=C(CSc1ccc(Br)cc1)N1CCOCC1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Br)cc1.N12CCOCC1.O=C2C3.S34 |
46132 | O=C(CSc1ccccc1Cl)N1CCOCC1 | [O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1Cl.N12CCOCC1.O=C2C3.S34 |
46133 | O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CS(=O)(=O)c1ccc(F)cc1.N12CCOCC1 |
46134 | O=C(CS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CS(=O)(=O)c1ccc(Br)cc1.N12CCOCC1 |
46135 | O=C(CS(=O)(=O)c1ccccc1Cl)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CS(=O)(=O)c1ccccc1Cl.N12CCOCC1 |
46137 | Cc1nn(-c2ccccc2)c(C)c1CS(=O)(=O)c1ccccc1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3S(=O)(=O)c1ccccc1.Cc1nn4c(C)c13.c14ccccc1 |
46138 | Cc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2S(=O)(=O)c1ccccc1.Cc1n[nH]c(C)c12 |
46140 | FC(F)(F)c1cc(Cl)c2nnc(-c3ccccn3)n2c1 | [F][C][Branch1][C][F][Branch1][C][F][C][C][=C][Branch1][C][Cl][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][=Ring1][S] | c14cc(Cl)c2nnc5n2c1.c15ccccn1.FC4(F)F |
46141 | CC(C(=O)c1c[nH]c(C(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c14ncc5cc1Cl.c13c[nH]c2c1.CC4C3=O.C5(F)(F)F.C2(N)=O |
46142 | FC(F)(F)c1cc(Cl)c2nnc(-c3cccnc3)n2c1 | [F][C][Branch1][C][F][Branch1][C][F][C][C][=C][Branch1][C][Cl][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][=Ring1][S] | c14cc(Cl)c2nnc5n2c1.c15cccnc1.FC4(F)F |
46143 | FC(F)(F)c1cnc(Cn2cncn2)c(Cl)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N] | c15cnc4c(Cl)c1.n13cncn1.FC5(F)F.C34 |
46144 | NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1 | [N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][C][=Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c13sc2cc4cnc2c15.c15cccs1.C4(F)(F)F.NC3=O |
46145 | N#Cc1c(SCc2ccccc2)nc2sccn12 | [N][#C][C][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][N][Ring1][S][Ring1][Branch1] | N#Cc1c5nc2sccn12.c14ccccc1.S35.C34 |
46146 | Cc1nc2ccccn2c1-c1nn(C)cc1Br | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br] | Cc1nc2ccccn2c13.c13nn(C)cc1Br |
46147 | CN(C)c1nc(N(C)C)n(-c2ncc(C(F)(F)F)cc2Cl)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][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][N][=Ring2][Ring1][Ring1] | c16ncc5cc1Cl.c13nc4n6n1.C5(F)(F)F.CN3C.N4(C)C |
46148 | CCNC(=O)n1cc(-n2cncn2)c(-c2ccccc2)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | C3(=O)n1cc5c6n1.c16ccccc1.n15cncn1.CC4.N34 |
46149 | CN(C)c1nc(N(C)C)n(-c2ccc(Cl)cc2Cl)n1 | [C][N][Branch1][C][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][S] | c15ccc(Cl)cc1Cl.c13nc4n5n1.CN3C.N4(C)C |
46150 | Nc1ncc(-n2cncn2)c(-c2ccc(Cl)cc2)n1 | [N][C][=N][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Nc1ncc3c4n1.c14ccc(Cl)cc1.n13cncn1 |
46151 | CCNC(=O)n1cc(-n2cncn2)c(-c2ccc(Cl)cc2)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][P] | C3(=O)n1cc5c6n1.c16ccc(Cl)cc1.n15cncn1.CC4.N34 |
46152 | O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1 | [O][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][NH1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c4c[nH]n13.c14ccccc1Cl.c13ccccc1 |
46153 | CN(C)c1nc(N2CCOCC2)c(C#N)c(=O)o1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][Ring1][#C] | c13nc4c(C#N)c(=O)o1.N14CCOCC1.CN3C |
46154 | COC(=O)CSc1nc2ccccc2n2c(C)nnc12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1] | c15nc2ccccc2n2c(C)nnc12.C3(=O)C4.CO3.S45 |
46155 | CCOC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C | [C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=N][O][C][=Ring1][S][C] | c17ncc6cc1Cl.c15c7noc1C.C6(F)(F)F.C35=O.CC4.O34 |
46157 | Cn1c(SCc2ccccc2C#N)nc(C(F)(F)F)cc1=O | [C][N][C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][Ring2][=O] | Cn1c6nc4cc1=O.c15ccccc1C#N.C4(F)(F)F.S36.C35 |
46158 | Cn1c(SCc2cccc(C#N)c2)nc(C(F)(F)F)cc1=O | [C][N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][Ring2][=O] | Cn1c6nc4cc1=O.c15cccc(C#N)c1.C4(F)(F)F.S36.C35 |
46159 | CCOC(=O)CSc1nc(C(F)(F)F)cc(=O)n1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Ring1][O][C] | c16nc5cc(=O)n1C.C2(=O)C4.C5(F)(F)F.CC3.O23.S46 |
46160 | CC(=O)c1nocc1C(=O)c1sccc1Cl | [C][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl] | c12nocc14.c13sccc1Cl.CC2=O.C34=O |
46161 | Fc1cccc(F)c1-c1nc(-c2ccccn2)no1 | [F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | Fc1cccc(F)c14.c14nc3no1.c13ccccn1 |
46162 | FC(F)(F)c1cccc(-c2nc(-c3ccccn3)no2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | c14cccc6c1.c16nc5no1.c15ccccn1.FC4(F)F |
46163 | COc1ccc(C(=O)c2cnc3ccc(C)cn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15cnc2ccc(C)cn12.c14ccc6cc1.C56=O.CO4 |
46164 | Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15nnc(C)c4n1.Cc1ccc5cc1.N14CCOCC1 |
46165 | FC(F)(F)c1cccc(-c2nc(-c3ccncc3)no2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | c14cccc5c1.c15nc6no1.c16ccncc1.FC4(F)F |
46166 | FC(F)(F)c1ccccc1-c1nc(-c2ccncc2)no1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c13ccccc14.c14nc5no1.c15ccncc1.FC3(F)F |
46167 | Fc1cccc(Cl)c1-c1nc(-c2ccncc2)no1 | [F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Fc1cccc(Cl)c13.c13nc4no1.c14ccncc1 |
46168 | Fc1cccc(F)c1-c1nc(-c2ccncc2)no1 | [F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Fc1cccc(F)c13.c13nc4no1.c14ccncc1 |
46169 | CC(Oc1ccccc1-n1cccc1)c1ccnc(N)n1 | [C][C][Branch1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1] | c13ccccc15.c14ccnc(N)n1.n15cccc1.CC24.O23 |
46170 | NC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)s1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c14ccc(Cl)cc1.c15ccc3s1.NC(=O)C5.C34=O |
46171 | NC(=O)Cc1ccc(C(=O)c2ccccc2F)s1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C] | c14ccccc1F.c15ccc3s1.NC(=O)C5.C34=O |
46172 | NC(=O)Cc1ccc(C(=O)c2ccc(F)cc2)s1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=C] | c14ccc(F)cc1.c15ccc3s1.NC(=O)C5.C34=O |
46173 | NC(=O)Cc1ccc(C(=O)c2cccs2)s1 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][N] | c15ccc3s1.c14cccs1.NC(=O)C5.C34=O |
46174 | CNC(=O)c1oc(-c2ccc(Cl)cc2)nc1C | [C][N][C][=Branch1][C][=O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C] | c14oc5nc1C.c15ccc(Cl)cc1.C34=O.CN3 |
46175 | COc1ccc(Oc2nc(OC)cc(OC)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][=C][Ring1][P] | c13nc4cc5n1.c16ccc7cc1.CO6.O37.O4C.O5C |
46176 | O=S(=O)(c1ccc(F)cc1)n1cc2c(n1)-c1ccccc1CC2 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O] | O=S(=O)(c1ccc(F)cc1)n1cc2c(n1)-c1ccccc1CC2 |
46177 | CN(C)c1ccc(C(C#N)c2ccc(Cl)cc2)nn1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][S] | c13ccc4nn1.c15ccc(Cl)cc1.C45C#N.CN3C |
46178 | COC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=N][O][C][=Ring1][S][C] | c16ncc5cc1Cl.c14c6noc1C.C5(F)(F)F.C34=O.CO3 |
46179 | Cc1ccc(-c2ncc(C(=O)Nc3nccs3)c(C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c17ncc6c(C)n1.Cc1ccc7cc1.c15nccs1.C46=O.N45 |
46180 | COc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C#N | [C][O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][P][C][#N] | c13cc(=O)n5nc1C#N.c15cccc4c1.C4(F)(F)F.CO3 |
46181 | Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][Ring1][C][#N][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] | c13cccc(F)c1C#N.C23(C#N)CC#N.Cn1cccc12 |
46182 | COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1 | [C][O][C][=C][C][=C][C][Branch1][P][N][N][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][C][Ring1][=Branch2][=O][=C][Ring1][S] | n14nc(C#N)c(Cl)cc1=O.c13cccc4c1.CO3 |
46183 | COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1cccs1.CO3 |
46184 | CSc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C#N | [C][S][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][P][C][#N] | c15cc(=O)n4nc1C#N.c14cccc3c1.C3(F)(F)F.CS5 |
46185 | CNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13nnsc1[S+]([O-])c1ccc(Cl)cc1.C23=O.CN2 |
46186 | CN(C)C(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13nnsc1[S+]([O-])c1ccc(Cl)cc1.CN2C.C23=O |
46187 | CCNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | [C][C][N][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14nnsc1[S+]([O-])c1ccc(Cl)cc1.C24=O.CC3.N23 |
46188 | CN(C)C(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13nnsc1S(=O)(=O)c1ccc(Cl)cc1.CN2C.C23=O |
46189 | CCOC(=O)c1nnsc1S(=O)(=O)c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14nnsc1S(=O)(=O)c1ccc(C)cc1.C24=O.CC3.O23 |
46190 | CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13nnsc1S(=O)(=O)c1ccc(Cl)cc1.C23=O.CN2 |
46192 | CCOC(=O)c1nnsc1S(=O)(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnsc1S(=O)(=O)c1ccccc1.C24=O.CC3.O23 |
46193 | CCOC(=O)c1nnsc1[S+]([O-])c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnsc1[S+]([O-])c1ccccc1.C24=O.CC3.O23 |
46194 | C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O | [C][#C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | n13c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O.C#CC3 |
46195 | CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O | [C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | n13c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O.CC3 |
46196 | C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O | [C][#C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | n13c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O.C#CC3 |
46197 | Cc1cccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][C] | Cc1cccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1 |
46198 | Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1 |
46199 | Cc1nc(C(=O)Nc2ccc(F)cc2)nn1-c1ccc(F)cc1F | [C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.Cc1nc5nn16.c14ccc(F)cc1.C35=O.N34 |
46201 | Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1CO2 | [C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#Branch2][C][O][Ring2][Ring1][Ring2] | Cn1c2c(c(=O)n(C)c1=O)C1c3ccccc3OCC1CO2 |
46202 | CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O | [C][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring1][=C][=O] | c13cn4c(=O)[nH]c1=O.c14ccc(Cl)cc1.CC3=O |
46203 | CS(=O)(=O)c1ccc(-c2[nH]nc3c2CCC3)c(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | CS(=O)(=O)c1ccc4c(Cl)c1.c14[nH]nc2c1CCC2 |
46205 | COc1ccc(Sc2nc(-c3ccccn3)ncc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][O][C][C][=C][Ring2][Ring1][Branch1] | c16nc8ncc15.c14ccc7cc1.c18ccccn1.CO4.S67.O5C |
46206 | COc1cnc(-c2ccccn2)nc1Sc1ccccc1 | [C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cnc6nc14.c16ccccn1.c15ccccc1.CO3.S45 |
46207 | COC(=O)CSc1nc2ccccc2nc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c16nc2ccccc2nc15.C3(=O)C4.C5(F)(F)F.CO3.S46 |
46209 | Cc1cc(C)c(S(=O)(=O)c2c(C)ccc(Cl)c2C)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1cc(C)c(S(=O)(=O)c2c(C)ccc(Cl)c2C)c(=O)[nH]1 |
46210 | Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c(C)c1 |
46211 | Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1 |
46212 | Cc1nnsc1C(=O)Oc1cccc(C(F)(F)F)c1 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c13cccc5c1.Cc1nnsc14.C5(F)(F)F.C24=O.O23 |
46213 | COc1ccc(NC(=O)c2ccc(Cl)cc2)cn1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c14ccc5cn1.c16ccc(Cl)cc1.C36=O.CO4.N35 |
46214 | CC(Oc1cccc(C(F)(F)F)c1)c1ccnc2ncnn12 | [C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14cccc6c1.C6(F)(F)F.CC35.O34 |
46215 | CC(Oc1cccc(F)c1)c1ccnc2nc(N)nn12 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.c14cccc(F)c1.CC35.O34 |
46216 | Cc1cc(Cl)ccc1OC(C)c1ccnc2nc(N)nn12 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.Cc1cc(Cl)ccc14.C35C.O34 |
46217 | CC(Oc1cccc(F)c1)c1ccnc2ncnn12 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14cccc(F)c1.CC35.O34 |
46218 | CC(Oc1ccccc1F)c1ccnc2ncnn12 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14ccccc1F.CC35.O34 |
46219 | Cc1cccc(C)c1OC(C)c1ccnc2nc(N)nn12 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.Cc1cccc(C)c14.C35C.O34 |
46220 | Cc1cc(Cl)ccc1OC(C)c1ccnc2ncnn12 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.Cc1cc(Cl)ccc14.C35C.O34 |
46221 | CC(Oc1ccc(C#N)cc1)c1ccnc2ncnn12 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14ccc(C#N)cc1.CC35.O34 |
46222 | COc1ccnc(NCc2ccc(C)cc2)c1C#N | [C][O][C][=C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][#N] | c13ccnc5c1C#N.c16ccc(C)cc1.CO3.N45.C46 |
46223 | COc1ccnc(NCc2cccc(C(F)(F)F)c2)c1C#N | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][#N] | c13ccnc5c1C#N.c16cccc7c1.C7(F)(F)F.CO3.N45.C46 |
46224 | CCSc1nnc(-c2c(C)nc3sccn23)o1 | [C][C][S][C][=N][N][=C][Branch1][S][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][O][Ring1][=C] | c16c(C)nc2sccn12.c15nnc6o1.CC4.S45 |
46225 | C=CCn1nc(-c2ccccc2)c2c(C)onc2c1=O | [C][=C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][S][=O] | n13nc4c2c(C)onc2c1=O.c14ccccc1.C=CC3 |
46226 | CSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)o1 | [C][S][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] | c16cc2c4nn(C)c2s1.c15nnc6o1.C4(F)(F)F.CS5 |
46228 | CNc1nc(-c2sc3ncnn3c2C)cs1 | [C][N][C][=N][C][Branch1][=C][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][Branch2][C][=C][S][Ring1][=C] | c15sc2ncnn2c1C.c14nc5cs1.CN4 |
46229 | COc1ccc(-c2nc(-c3sc4ncnn4c3C)cs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][Branch2][C][=C][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16sc2ncnn2c1C.c15ccc7cc1.c17nc6cs1.CO5 |
46231 | COc1c(Cl)cnn(-c2ccc(Cl)c(Cl)c2)c1=O | [C][O][C][=C][Branch1][C][Cl][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | c13c(Cl)cnn4c1=O.c14ccc(Cl)c(Cl)c1.CO3 |
46232 | COc1cnn(-c2ccc(Cl)c(Cl)c2)c(=O)c1Cl | [C][O][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][#C][Cl] | c13cnn4c(=O)c1Cl.c14ccc(Cl)c(Cl)c1.CO3 |
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