Drug_ID string | Drug string | Y int64 |
|---|---|---|
Drug 141 | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | 0 |
Drug 143 | Clc1cccc(Cl)c1NC1=[NH+]CCN1 | 0 |
Drug 144 | Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 | 0 |
Drug 145 | NC(=O)c1cn(Cc2c(F)cccc2F)nn1 | 0 |
Drug 146 | O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1 | 0 |
Drug 147 | Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 | 0 |
Drug 150 | [NH3+]C[C@H](O)c1ccc(O)c(O)c1 | 0 |
Drug 151 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | 0 |
Drug 152 | O=C1CCCC(=O)[C-]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
Drug 153 | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 0 |
Drug 154 | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 0 |
Drug 156 | [NH3+]CCc1ccc(O)c(O)c1 | 0 |
Drug 157 | Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 | 0 |
Drug 158 | O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl | 1 |
Drug 159 | Clc1ccc(CO/N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 0 |
Drug 160 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | 0 |
Drug 161 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0 |
Drug 163 | [NH3+][C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@H]12 | 0 |
Drug 166 | [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-] | 0 |
Drug 167 | O=C(NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | 0 |
Drug 168 | N.N.O=C(O)C1(C(=O)O)CCC1.[Pt] | 1 |
Drug 170 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 | 1 |
Drug 171 | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 | 0 |
Drug 172 | Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314 | 0 |
Drug 174 | O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 | 0 |
Drug 175 | Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1 | 0 |
Drug 177 | O=C([O-])CCC(=O)OC[C@@H](NC(=O)[C-](Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 0 |
Drug 178 | N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 1 |
Drug 179 | [NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1 | 0 |
Drug 181 | Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O | 0 |
Drug 182 | Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O | 0 |
Drug 183 | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1 | 0 |
Drug 184 | Nc1ccc(C(=O)NCC(=O)[O-])cc1 | 0 |
Drug 186 | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 0 |
Drug 188 | O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | 0 |
Drug 189 | [NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-] | 0 |
Drug 190 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] | 0 |
Drug 191 | c1cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)ccc1C[NH+]1CCCNCC[NH2+]CCCNCC1 | 0 |
Drug 194 | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 | 1 |
Drug 195 | O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1 | 0 |
Drug 196 | Oc1ccc(CCCC[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1 | 0 |
Drug 198 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 0 |
Drug 200 | Nc1ccc(S(N)(=O)=O)cc1 | 0 |
Drug 201 | O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | 0 |
Drug 202 | [NH2+]=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1 | 0 |
Drug 203 | O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1 | 0 |
Drug 205 | NC(=O)OCC(O)COc1ccc(Cl)cc1 | 0 |
Drug 206 | O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-] | 0 |
Drug 207 | O=C([O-])c1cccnc1 | 0 |
Drug 208 | NC(=O)c1cccnc1 | 0 |
Drug 210 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 1 |
Drug 211 | O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | 1 |
Drug 212 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | 1 |
Drug 213 | O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 | 1 |
Drug 214 | NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl | 0 |
Drug 215 | O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 | 0 |
Drug 216 | O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 | 0 |
Drug 217 | NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | 0 |
Drug 218 | O=C1O[Pt]OC(=O)C12CCC2 | 0 |
Drug 220 | O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1 | 0 |
Drug 222 | Oc1c(I)cc(Cl)c2cccnc12 | 0 |
Drug 223 | OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC[NH2+]1 | 0 |
Drug 224 | O=C1C([O-])=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 0 |
Drug 225 | N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 | 0 |
Drug 226 | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | 0 |
Drug 227 | O=c1[nH]c2cc(Cl)ccc2o1 | 0 |
Drug 228 | OC(C[NH2+]CC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 | 0 |
Drug 231 | Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 | 0 |
Drug 233 | O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2 | 0 |
Drug 235 | N[C@@H]1CCCC[C@H]1[NH3+] | 0 |
Drug 236 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | 0 |
Drug 242 | Clc1ccccc1C[NH+]1CCc2sccc2C1 | 0 |
Drug 243 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 |
Drug 244 | [NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12 | 0 |
Drug 246 | Nc1ccc(/N=N/c2ccccc2)c(N)n1 | 0 |
Drug 250 | O=C(O[C@H]1C[NH+]2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | 0 |
Drug 251 | c1ccc([C@H]2CN3CCSC3=[NH+]2)cc1 | 0 |
Drug 252 | O=C([O-])COCC[NH+]1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 |
Drug 253 | OCCOCC[NH+]1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 |
Drug 254 | NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH+](CCc2ccc3c(c2)CCO3)C1 | 0 |
Drug 255 | O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 | 0 |
Drug 256 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 0 |
Drug 257 | NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 | 0 |
Drug 258 | NC(=O)CS(=O)C(c1ccccc1)c1ccccc1 | 0 |
Drug 261 | OC(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCC1 | 0 |
Drug 263 | OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 | 0 |
Drug 264 | NC(=O)OCC(COC(N)=O)c1ccccc1 | 0 |
Drug 265 | O=C([O-])c1ccccc1 | 0 |
Drug 267 | NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N | 0 |
Drug 268 | O=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 | 0 |
Drug 269 | O=C([O-])CNC(=O)c1ccccc1 | 0 |
Drug 273 | N#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 | 0 |
Drug 274 | Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | 0 |
Drug 277 | O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | 0 |
Drug 279 | O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | 0 |
Drug 280 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 0 |
Drug 281 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F | 0 |
Drug 282 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | 0 |
Drug 284 | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | 0 |
Drug 285 | O=C([O-])Cc1ccccc1 | 0 |
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