ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
127 | Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c14cc(=O)c2cc(O)ccc2o1.Nc1ccc4cc1 |
128 | CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O | [C][C][Branch1][C][C][O][C][C][=C][Branch1][Ring1][C][#N][S][C][=Ring1][#Branch1][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][C][O] | CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O |
130 | Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3 | [C][C][O][C][=N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C][C][C][C][C][Ring2][Ring1][Ring2] | Cc1oc2nc3c(c6c2c1C)CCCC3.N17CCCC1=O.C5(=O)C7.N56 |
131 | CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=O] | C15CN6C(=O)C1=O.c17ccccc1.C35=O.CC4.O34.C67 |
132 | O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)c2ncccc12 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15c(O)n6c2ncccc12.c14ccccc1.c16ccccc1.O=C35.N34 |
133 | O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=Ring1][#C][Ring1][N] | c15cnn2c6ccnc12.c14ccccn1.c16ccncc1.O=C45 |
134 | COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2 | [C][O][C][=C][C][=C][Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccc6cc15.C16CNC(=O)NC1.C13CC2CCC1C2.CO4.O35 |
136 | O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1 | [O][=C][C][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][P] | O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1 |
137 | O=C(NC1CCCCNC1=O)c1cccc(C(F)(F)F)c1 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C13CCCCNC1=O.c14cccc5c1.C5(F)(F)F.O=C24.N23 |
138 | Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21 | [C][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1ccc2cc6ccc21.c17cccnc1.C45=O.N46.N57 |
139 | Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O | [C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][P][O][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring1][S][O][C][Ring2][Ring1][Branch1][=O] | Cc1c(C)c2ccc5cc2oc1=O.c16nnc7s1.C7(C)C.O45.C46 |
140 | Cc1ccc2c(c1)c1nnc(-n3ccnc3)nc1n2C | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][N][Ring1][#C][C] | Cc1ccc2c(c1)c1nnc4nc1n2C.n14ccnc1 |
142 | O=c1c2ccccc2c(-c2cccnc2)nn1CCn1ccnc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][S][C][C][N][C][=C][N][=C][Ring1][Branch1] | O=c1c2ccccc2c5nn13.c15cccnc1.n14ccnc1.C3C4 |
143 | CCn1nc(-c2cccnc2)c2ccccc2c1=O | [C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n13nc4c2ccccc2c1=O.c14cccnc1.CC3 |
144 | N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][P][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc4cc1.c15ccc(F)cc1.C34C(O)C5.n13cncn1 |
146 | Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12 | [N][C][=N][C][=C][Branch1][S][C][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][=Branch2][Ring1][#Branch2] | Nc1nc2c(cnn24)c2nc6nn12.c15ccccc1.c16ccco1.C4C5 |
147 | CC(=O)Oc1ccccc1C(=O)Oc1c(C)occc1=O | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][C][=C][C][Ring1][#Branch1][=O] | c15c(C)occc1=O.c14ccccc16.CC2=O.C36=O.O24.O35 |
149 | CCOc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC | [C][C][O][C][=C][C][Branch1][#C][C][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Cl][=C][C][=C][Ring1][S][O][C] | c14cc8ccc15.c17cn[nH]c(=O)c1Cl.CC3.O34.C68.N67.O5C |
151 | COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O | [C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | c13nc(N)nc2c1ncn25.C15OC4C(O)C1O.CO3.C4O |
155 | Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][=N][Ring2][Ring1][Ring2] | Cn1c2ccccc2c2cc5sc21.N14CCOCC1.C45=O |
156 | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.Cc1onc3c14.c13ccccc1 |
157 | Nc1ccc(-c2cc(=O)c3c(N)cccc3o2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C] | c14cc(=O)c2c(N)cccc2o1.Nc1ccc4cc1 |
158 | COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc(S6(=O)=O)cc15.N16CCCc2ccccc21.CO4.O5C |
159 | O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1 | [O][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1N=C(N2CCOCC2)CN13.c13ccc(Cl)cc1 |
160 | c1ccc2c(c1)CCCC2Nc1ncnc2[nH]cnc12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c1ccc2c(c1)CCCC2N3.c13ncnc2[nH]cnc12 |
161 | CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring1][=Branch1] | C5CC1CCc2ccc3c(c21)CCO3.CCC4=O.N45 |
162 | O=c1onc2n1-c1cc(Br)ccc1OC2 | [O][=C][O][N][=C][N][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O] | O=c1onc2n1-c1cc(Br)ccc1OC2 |
163 | CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 | [C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O3C1Cc2ccccc2N4c2ccccc21.CC3=O.C4(N)=O |
164 | COc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12 | [C][O][C][=C][C][Branch1][C][N][=N][C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][C] | c14cc(N)nc2[nH]c5c6c12.c15ccc(F)cc1.c16ccncc1.CO4 |
165 | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 |
166 | CSc1cc(-c2ccc(Br)cc2)oc(=O)c1C#N | [C][S][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][=C][C][#N] | c13cc4oc(=O)c1C#N.c14ccc(Br)cc1.CS3 |
167 | COc1ccnc(N2CCN(C(=O)c3cccs3)CC2)n1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | c15ccnc6n1.N16CCN4CC1.c17cccs1.C47=O.CO5 |
168 | COCC(NC(C)=O)C(=O)NCc1ccccc1 | [C][O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4C5C3=O.c17ccccc1.C2(C)=O.CO4.N25.N36.C67 |
169 | Cc1c(O)c(C)c2sc(NCc3cccnc3)nc2c1C | [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][S][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C] | Cc1c(O)c(C)c2sc5nc2c1C.c16cccnc1.N45.C46 |
170 | Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12 | [C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][S][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][=N] | Cc1cc(O)c(C)c2sc5nc12.c16cccnc1.N45.C46 |
171 | COc1cc(Br)c2c(c1OC)C(=O)CC2 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2] | c13cc(Br)c2c(c14)C(=O)CC2.CO3.O4C |
173 | O=C1c2ccccc2C2(c3ccccc3)OCCN12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring2][Ring1][C][Ring1][O] | O=C1c2ccccc2C24OCCN12.c14ccccc1 |
174 | COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring1][P] | c15ccc2[nH]cc8c2c1.C8C6.C47=O.C17CC1.CO5.N46 |
178 | CC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCN4CC1.c16ccc(F)cc1.CC3=O.C45=O.N56 |
180 | COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][Ring2][Ring1][C][O] | C4(=O)C1c2c(oc3cc5cc(O)c3c2=O)C=CC1O.CO4.C5O |
182 | COc1ccccc1C(=O)Nc1ccnc2[nH]ncc12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c15ccnc2[nH]ncc12.c14ccccc16.C36=O.CO4.N35 |
183 | COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][N][Ring1][=N] | c13ccc2c(c1)S(=O)(=O)N=C(N4)N2.C4(C)C.CO3 |
184 | Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][O][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][Ring1][O][C][=C][Ring1][P] | c14nc2cc(O)cc(Br)c2o1.Oc1ccc4cc1 |
185 | O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14Cc2ccccc2C1.c15ccc(F)cc1.O=C35.N34 |
188 | COC1=CC(=O)OC1C(O)c1ccccc1Cl | [C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | COC1=CC(=O)OC12.c13ccccc1Cl.C23O |
189 | COc1c(C)cnc(CSc2nnnn2C)c1C | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][#C][C] | c13c(C)cnc5c1C.c16nnnn1C.CO3.C45.S46 |
191 | O=c1[nH]c(=O)n(C2COC(CO)O2)cc1Br | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][Br] | O=c1[nH]c(=O)n4cc1Br.C14COC3O1.C3O |
193 | CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.N15CCN4CC1.c17cccnc1.CC6=O.C47=O |
194 | Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1 | [N][C][=N][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Nc1nc2c(ncn24)c(=O)[nH]1.C14CC(O)C3O1.C3O |
195 | COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2 | [C][O][C][=N][C][=N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | c14nc2nc5cn2c2c1CCCC2.c15noc(C)n1.CO4 |
196 | COc1ccc2c(c1)C(=O)C(Cc1cccnc1)CO2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][#C] | c13ccc2c(c1)C(=O)C4CO2.c15cccnc1.CO3.C45 |
197 | CC(c1ccncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.CC3C4(O)C2.c13ccncn1.n12cncn1 |
198 | COc1c(C(C)=O)c(O)c(SC)c2occc12 | [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][S][C][C][O][C][=C][C][Ring1][#C][=Ring1][Branch1] | c13c4c(O)c5c2occc12.C4(C)=O.CO3.S5C |
200 | Cn1c(=O)oc2ccc(C(=O)c3ccccc3)cc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring2][Ring1][C] | Cn1c(=O)oc2ccc4cc21.c15ccccc1.C45=O |
201 | OCC(Cc1ccccc1)Nc1ncnc2[nH]cnc12 | [O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c14ncnc2[nH]cnc12.c15ccccc1.OCC3C5.N34 |
202 | Cc1cc(N2CCN(S(C)(=O)=O)CC2)ncn1 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C][=N][Ring1][S] | Cc1cc4ncn1.N14CCN3CC1.S3(C)(=O)=O |
203 | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | [N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C] | Nc1nnc3c(N)n1.c13cccc(Cl)c1Cl |
204 | Cc1cc(=O)c(N)nn1-c1cc(C(F)(F)F)ccc1Cl | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][N][=N][N][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] | Cc1cc(=O)c(N)nn13.c13cc2ccc1Cl.C2(F)(F)F |
207 | CC1(C)Oc2cc(C(N)=O)sc2C(N2CCCC2=O)C1O | [C][C][Branch1][C][C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][=Ring1][Branch2][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][Ring1][O] | CC1(C)Oc2cc3sc2C(N2CCCC2=O)C1O.C3(N)=O |
209 | Cn1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | [C][N][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(O)c5c2cccnc21.c14ccccc1.C35=O.N34 |
210 | CC(C)(C)n1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | [C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c(O)c5c2cccnc21.c14ccccc1.CC6(C)C.C35=O.N34 |
211 | COc1ccc(C(=O)NC2CCCCNC2=O)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | C15CCCCNC1=O.c14ccc6cc1.C36=O.CO4.N35 |
212 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N] | c17ccc8cc1N.c19ccc(F)cc1.C34=O.CC5.O35.N47.N68.C69 |
216 | Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][S][N][=Ring2][Ring1][Ring1] | c17ccc2c(ccn2C)c1.Cc1cc6sn1.C45=O.N46.N57 |
217 | Cn1ccc2cc(NC(=O)Nc3cncnc3)ccc21 | [C][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1ccc2cc6ccc21.c17cncnc1.C45=O.N46.N57 |
218 | CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | [C][C][Branch1][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] | CC1(C)CCC4C15O.c16ccc(Cl)cc1.n13cncn1.C46.C35 |
220 | COc1ccnc(N2CCN(C(=O)c3ccco3)CC2)n1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | c15ccnc6n1.N16CCN4CC1.c17ccco1.C47=O.CO5 |
221 | COc1ccnc(N2CCN(C(=O)c3ccccc3)CC2)n1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c15ccnc6n1.N16CCN4CC1.c17ccccc1.C47=O.CO5 |
222 | COc1ccnc(N2CCN(C(=O)c3ccccn3)CC2)n1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c15ccnc6n1.N16CCN4CC1.c17ccccn1.C47=O.CO5 |
224 | Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][P] | S3(=O)(=O)c1ccc(F)cc1.Cc1ccc4cn1.N34 |
225 | O=C(Nc1ccccc1)Nc1ccc2ncccc2c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ncccc2c1.c15ccccc1.O=C34.N35.N46 |
228 | CC(Oc1ccc(Cl)cc1)c1ccnc2ncnn12 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ncnn12.c14ccc(Cl)cc1.CC35.O34 |
230 | COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][#C][O][C][C][C][C][C][Ring1][Branch1] | C16(C#N)CCC(=O)CC1.c14ccc6cc15.C13CCCC1.CO4.O35 |
233 | CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | c15c(O)c2cccnc2n6c1=O.c17ccccc1.C35=O.CC4.O34.C67 |
234 | NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CO)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][O][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc6cc1.c16c5noc14.c15ccccc1.C4O |
236 | COc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc(S6(=O)=O)cc15.N6C1CCCc2ccccc21.CO4.O5C |
238 | CN(c1ccccc1)c1nc(N2CCOCC2)nc(-n2ccnc2)n1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][P] | c13nc4nc6n1.c15ccccc1.N14CCOCC1.n16ccnc1.CN35 |
239 | O=C1N=C(N2CCCCC2)CN1c1ccc(Cl)cc1 | [O][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1N=C(N2CCCCC2)CN13.c13ccc(Cl)cc1 |
241 | COc1ccccc1CNC(=O)c1ccc2cnccc2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16ccc2cnccc2n1.c14ccccc17.C36=O.CO4.C57.N35 |
242 | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1F | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][F] | Nc1ncnc2c1ncn24.C14OC3C(O)C1F.C3O |
243 | O=C(C1c2ccccc2Oc2ccccc21)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | O=C3C1c2ccccc2Oc2ccccc21.N13CCOCC1 |
244 | CN(C)S(=O)(=O)N1CCN(c2ncccn2)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | CN(C)S(=O)(=O)N1CCN3CC1.c13ncccn1 |
245 | Cc1sc2[nH]c(=O)n(C3CCCCC3)c(=O)c2c1C | [C][C][S][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C] | Cc1sc2[nH]c(=O)n4c(=O)c2c1C.C14CCCCC1 |
246 | CNc1cc(=NS(=O)(=O)c2ccc(N)cc2)[nH]c(NC)n1 | [C][N][C][=C][C][=Branch2][Ring1][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][NH1][C][Branch1][Ring1][N][C][=N][Ring2][Ring1][Ring1] | c13cc(=NS(=O)(=O)c2ccc(N)cc2)[nH]c4n1.CN3.N4C |
248 | Cc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][N][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16nn2c(=O)c(C)nnc2s1.Cc1ccc5cc1.O45.C46 |
249 | Cc1nnc2sc(COc3ccc(Cl)cc3)nn2c1=O | [C][C][=N][N][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][Ring2][Ring1][C][=O] | Cc1nnc2sc6nn2c1=O.c15ccc(Cl)cc1.C46.O45 |
250 | Clc1ccc(-c2c[nH]nc2N2CCOCC2)cc1 | [Cl][C][=C][C][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | Clc1ccc4cc1.c14c[nH]nc13.N13CCOCC1 |
251 | COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring1][P] | c14cccc5c1.c16ccc7cc1.C3(C)=O.CO4.O56.N37 |
253 | O=c1[nH]c(-c2ccccc2)nn1-c1ccccc1Cl | [O][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=c1[nH]c4nn13.c13ccccc1Cl.c14ccccc1 |
254 | CC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N | [C][C][#C][C][=C][N][Branch1][#C][C][C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][N] | CC#Cc1cn4c(=O)nc1N.C14CC(O)C3O1.C3O |
255 | COc1ccc(C(=O)Nc2c(C)cccc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c15c(C)cccc1C.c14ccc6cc1.C36=O.CO4.N35 |
258 | COc1ccc(C=Cc2cc(O)c(OC)c(OC)c2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1][O] | C=6c1cc5c4c(O)c1.c13ccc(C=6)cc1O.CO3.O4C.O5C |
259 | c1ccc(CSc2ncnc3ccccc23)nc1 | [C][=C][C][=C][Branch1][P][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | c16ncnc2ccccc12.c1ccc5nc1.C45.S46 |
260 | Nc1ncnc2c1ncn2C1OC(CO)CC1F | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Ring1][#Branch1][F] | Nc1ncnc2c1ncn24.C14OC3CC1F.C3O |
261 | C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccccc2)c1=O | [C][=C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | c15c4c2cccnc2n6c1=O.c16ccccc1.C=CC5.C3(C)=O.O34 |
263 | COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 | [C][O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c13cc5cc(O)c1.c16ccc(O)c4c1.C5C6.CO3.O4C |
264 | COc1c(C)cnc(CSc2nccn2C)c1C | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C][C] | c13c(C)cnc5c1C.c16nccn1C.CO3.C45.S46 |
266 | O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][#Branch1][C][C][C][S][Ring1][=Branch2] | O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3 |
267 | O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3 | [O][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][=Ring1][#Branch1][C][C][C][S][Ring1][=Branch2] | O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3 |
268 | O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C15CCN4CC1.c17ccc(F)cc1.O=C37.C46=O.C16CC1.N35 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.