Drug_ID string | Drug string | Y int64 |
|---|---|---|
Drug 145 | c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 | 0 |
Drug 146 | CC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1 | 1 |
Drug 147 | C=CC(=O)OCCCCCC | 0 |
Drug 149 | ClC(Cl)(Cl)c1ccccc1 | 1 |
Drug 150 | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCC | 0 |
Drug 152 | CCC(CC)[N+](=O)[O-] | 0 |
Drug 153 | CCCC(=O)/N=c1\sn(C(=O)CCC)c2ccc([N+](=O)[O-])cc12 | 1 |
Drug 154 | Cc1ccc(C#N)cc1 | 0 |
Drug 155 | COc1nsc2cc(OCC3CO3)ccc12 | 1 |
Drug 158 | CCCON=O | 1 |
Drug 161 | O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | 0 |
Drug 162 | c1ccc2c(c1)ccc1ccc3c(c12)CCC3 | 1 |
Drug 163 | N#CCCN | 0 |
Drug 164 | Clc1cccc2oc3ccccc3c12 | 0 |
Drug 165 | C[C@@H]1C=Cc2c1ccc1c2ccc2ccccc21 | 1 |
Drug 166 | CCCCC | 0 |
Drug 170 | [N-]=[N+]=NCCC(N)C(=O)O | 1 |
Drug 171 | COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl | 1 |
Drug 172 | CC(C)CCOC(=O)/C=C\c1ccccc1 | 0 |
Drug 174 | Cc1ccc(S(=O)(=O)NN)cc1 | 1 |
Drug 175 | FC(F)C(F)(F)F | 0 |
Drug 178 | O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | 1 |
Drug 180 | O=C1NC(=O)C(Cl)(Cl)C1=C(Cl)Cl | 1 |
Drug 182 | CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C | 1 |
Drug 183 | Cc1ccc(N)c(C)c1 | 1 |
Drug 184 | CN(C[C@H](O)CO)N=O | 1 |
Drug 186 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 1 |
Drug 187 | C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C | 1 |
Drug 190 | Cc1ccc2c(c1)C(C)C1C(=Nc3ccccc31)N2C | 1 |
Drug 191 | O=C(O)/C=C/c1ccc(Cl)cc1 | 0 |
Drug 192 | CCc1ccc([N+](=O)[O-])cc1 | 0 |
Drug 193 | NC(=O)CCCCC(N)=O | 0 |
Drug 194 | O=[N+]([O-])c1cccc2c1ccc1cccc([N+](=O)[O-])c12 | 1 |
Drug 195 | CCCCOC(=O)c1ccccc1C(=O)OCCCC | 0 |
Drug 197 | CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O | 0 |
Drug 200 | COc1cccc(N)c1 | 1 |
Drug 201 | CCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 | 1 |
Drug 202 | O=P1(Oc2ccccc2)OCc2ccccc2O1 | 1 |
Drug 203 | CN(C)c1ccc(N=O)cc1 | 1 |
Drug 204 | CN(C)N=Nc1ccc(Br)cc1 | 1 |
Drug 205 | C=C(C)C(=O)OC(C)(C)C | 0 |
Drug 207 | Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1 | 0 |
Drug 209 | CNCc1ccc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1 | 0 |
Drug 211 | Cc1cccc(N)c1N | 1 |
Drug 212 | CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC | 0 |
Drug 213 | Nc1cccc2cccnc12 | 1 |
Drug 214 | CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C | 0 |
Drug 215 | N#CCCNCCC#N | 0 |
Drug 219 | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C | 0 |
Drug 220 | Clc1ccnc2ccccc12 | 1 |
Drug 222 | O=C1OCC(CCl)=C1Br | 1 |
Drug 223 | CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 | 0 |
Drug 224 | COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 | 1 |
Drug 225 | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 | 0 |
Drug 226 | O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O | 1 |
Drug 227 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | 0 |
Drug 229 | Cc1c([N+](=O)[O-])ccc2ccccc12 | 1 |
Drug 234 | OC1c2ccc3cc4ccc5ccccc5c4nc3c2C2OC2C1O | 1 |
Drug 235 | C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O | 0 |
Drug 236 | CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | 0 |
Drug 237 | CNC(=O)CSP(=S)(OC)OC | 1 |
Drug 238 | CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 1 |
Drug 240 | CCOc1ccccc1C(N)=O | 0 |
Drug 242 | CS(=O)c1ccc(Cl)cc1 | 0 |
Drug 243 | CCCCCCCC/C=C\CCCCCCCCN | 1 |
Drug 244 | NCCCNCCCN | 0 |
Drug 246 | COC(=O)[C@]12O[C@@]1(C)[C@](O)(C(C)C)NC2=O | 1 |
Drug 249 | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 0 |
Drug 252 | CC1=CC(=O)c2ccccc2C1=O | 1 |
Drug 253 | CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1 | 0 |
Drug 255 | O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1 | 1 |
Drug 257 | C=C1CCC2C(c3c(C)c(O)c4c(c31)C(=O)C(C)C4)C2(C)C | 0 |
Drug 258 | CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC | 1 |
Drug 260 | CS(=N)(=O)CCC(N)C(=O)O | 0 |
Drug 262 | O=Cc1cccc(Cl)c1 | 0 |
Drug 264 | CCCCCCCCn1sccc1=O | 0 |
Drug 266 | COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O | 0 |
Drug 267 | c1ccc2cnncc2c1 | 0 |
Drug 268 | O=S(=O)(O)OCc1c2ccccc2c2ccc3cccc4ccc1c2c43 | 1 |
Drug 270 | O=[N+]([O-])c1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1O | 0 |
Drug 271 | O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1 | 0 |
Drug 272 | COC(=O)/C(C#N)=C/c1ccccc1Br | 0 |
Drug 273 | O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12 | 1 |
Drug 274 | Cc1c(N=[N+]([O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 1 |
Drug 275 | C1CSCN1 | 1 |
Drug 276 | O=Nn1cc(CCO)c2ccccc21 | 1 |
Drug 278 | CC(C)(CO)CO | 0 |
Drug 279 | O=c1[nH]c(=O)n(Cl)c(=O)n1Cl | 0 |
Drug 280 | COC(=O)/C(C#N)=C/c1ccco1 | 0 |
Drug 281 | COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | 0 |
Drug 283 | COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 | 1 |
Drug 284 | O=C(O)/C=C/c1ccccc1 | 0 |
Drug 287 | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | 0 |
Drug 288 | CCN(CC)c1ccc([N+](=O)[O-])cc1 | 1 |
Drug 289 | CCCCON(OC(C)=O)C(=O)c1ccc(C(C)(C)C)cc1 | 1 |
Drug 292 | Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C1OC31 | 1 |
Drug 293 | COCCO | 0 |
Drug 294 | Fc1cc2ccccc2c2ncccc12 | 1 |
Drug 295 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | 1 |
Drug 297 | Cc1ccc(NCCO)cc1O | 0 |
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