Drug_ID string | Drug string | Y int64 |
|---|---|---|
Drug 299 | N#C/C(=C\C=C\c1ccccc1)c1ccc(F)cc1 | 1 |
Drug 302 | CC(C)C(C)C | 0 |
Drug 303 | c1ccc2nc3c4ccccc4c4ccccc4c3cc2c1 | 1 |
Drug 304 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F | 1 |
Drug 305 | CNc1ccccc1 | 0 |
Drug 307 | c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1 | 1 |
Drug 309 | CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-] | 1 |
Drug 310 | C/C=C1\C[C@@H]2C=C[C@H]1C2 | 0 |
Drug 311 | O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4 | 1 |
Drug 312 | Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1 | 1 |
Drug 313 | ON=C1CCCCC1 | 1 |
Drug 314 | COC1=CC(=O)c2c3nc4ccccc4c-3c[nH]c2C1=O | 1 |
Drug 315 | N=C(N)NNc1ccc(N=NC(N)=S)cc1 | 1 |
Drug 316 | CCc1c2ccccc2cc2c1ccc1ccccc12 | 1 |
Drug 317 | Cc1cnc2c(ccc3c2nc(N)n3C)n1 | 1 |
Drug 326 | Nc1cccc2cnsc12 | 1 |
Drug 327 | COc1c2ccccc2[n+]([O-])c2occc12 | 0 |
Drug 328 | COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@H]1O2 | 1 |
Drug 329 | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC | 0 |
Drug 331 | O=C(O)CCC(=O)Nc1ccc(Cl)cc1 | 0 |
Drug 335 | CC(C)(CO)C(O)C(=O)NCCC(=O)O | 0 |
Drug 336 | ClCc1ccc2ccc3cccc4ccc1c2c34 | 1 |
Drug 338 | c1ccc2nccnc2c1 | 1 |
Drug 340 | CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 | 1 |
Drug 341 | C=C1CCC2CC1C2(C)C | 0 |
Drug 342 | N=C(N)NS(=O)(=O)c1ccc(N)cc1 | 0 |
Drug 343 | CN(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1 | 0 |
Drug 344 | CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C | 1 |
Drug 345 | Nc1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1 | 1 |
Drug 348 | C[C@@H](O)CN(C)c1ccc(NN)nn1 | 1 |
Drug 350 | CC(=O)/C=C\C1=C(C)CCCC1(C)C | 0 |
Drug 352 | COc1cc([N+](=O)[O-])ccc1N | 1 |
Drug 353 | C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 | 0 |
Drug 354 | COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 | 0 |
Drug 355 | CN(C)CCCN1C=CN(C)C1/C=N/O | 0 |
Drug 356 | CC12OOC1(C)c1c(ccc3ccccc13)O2 | 0 |
Drug 357 | CN(C)CCNC(=O)c1cccc2nc(-c3ccccc3)oc12 | 0 |
Drug 359 | O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | 0 |
Drug 360 | CC(=O)OC[C@H](O)CO | 1 |
Drug 361 | COCC(=O)O | 0 |
Drug 363 | Cc1c(N)cccc1N=Nc1cccc(N)c1C | 1 |
Drug 364 | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | 0 |
Drug 365 | Clc1ccc(C(Cl)(Cl)Cl)cc1 | 1 |
Drug 366 | CC(=O)c1ccc([N+](=O)[O-])[nH]1 | 1 |
Drug 368 | NC(=O)c1cnccn1 | 0 |
Drug 369 | OC1c2ccc3ccccc3c2C2OC2C1O | 1 |
Drug 370 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 0 |
Drug 371 | O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1 | 0 |
Drug 372 | CSc1cc(SC)c(N)c(C)c1N | 1 |
Drug 374 | CCOCCOCCOCC | 0 |
Drug 375 | COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | 0 |
Drug 377 | CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
Drug 379 | N/C(=N\OS(=O)(=O)O)c1ccccc1 | 0 |
Drug 380 | ClCc1cc2cccc3ccc4c5ccccc5cc1c4c32 | 1 |
Drug 382 | Cc1ccc2c(c1)C(C)c1cc(C)ccc1-2 | 0 |
Drug 383 | CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45 | 1 |
Drug 384 | CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1 | 1 |
Drug 386 | O=S1(=O)CCCO1 | 1 |
Drug 388 | O=C1OC(O)C(C(Cl)Br)=C1Cl | 1 |
Drug 389 | Cc1ccc(CN2C3c4ccccc4-c4ccccc4C32)cc1 | 1 |
Drug 390 | Nc1ccc(Sc2ccccc2)cc1 | 1 |
Drug 391 | CC(=O)N(O)c1ccc2ccccc2c1 | 1 |
Drug 392 | CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 | 1 |
Drug 394 | O=[N+]([O-])c1ccc2c(c1)oc1ccccc12 | 1 |
Drug 396 | CNc1ccc2nccnc2c1C | 1 |
Drug 397 | O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1 | 0 |
Drug 398 | Cc1c(Cl)cnc2ccccc12 | 0 |
Drug 399 | O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F | 1 |
Drug 403 | C1=C[C@H]2O[C@H]2c2cc3ccc4cccc5ccc(c21)c3c45 | 1 |
Drug 404 | O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
Drug 405 | COP(=O)(OC)OC | 1 |
Drug 406 | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3 | 0 |
Drug 407 | Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1 | 1 |
Drug 409 | O=C(Nc1ccccc1)Nc1snc2ccccc12 | 0 |
Drug 411 | C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1 | 0 |
Drug 412 | C/C=C/c1cc(OC)ccc1OC | 0 |
Drug 413 | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | 0 |
Drug 414 | c1cc2cnncc2cn1 | 0 |
Drug 416 | Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34 | 1 |
Drug 417 | C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | 0 |
Drug 418 | CC(=O)c1ccc2ccccc2c1 | 0 |
Drug 419 | O=C(CCl)c1ccccc1 | 0 |
Drug 420 | O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13 | 1 |
Drug 423 | CCC(=O)Nc1snc2ccc(C)cc12 | 0 |
Drug 424 | Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1O | 0 |
Drug 427 | CC(C)Oc1ccccc1OC(=O)N(C)N=O | 1 |
Drug 428 | O=[N+]([O-])c1ccc2c3c(c(O)ccc13)-c1ccccc1-2 | 1 |
Drug 430 | CN(N=O)c1ccccc1 | 1 |
Drug 431 | CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12 | 0 |
Drug 433 | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | 0 |
Drug 436 | Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1 | 1 |
Drug 439 | Cc1cnc2ccc3c(nc(NC4OC(C(=O)O)C(O)C(O)C4O)n3C)c2n1 | 0 |
Drug 440 | Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1 | 0 |
Drug 443 | COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2 | 1 |
Drug 444 | CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C45CC(Cl)CCC5(C)C3CCC12C | 0 |
Drug 446 | C1CCCCCC2OC2CCCC1 | 0 |
Drug 448 | O=c1c2c(O)cccc2oc2cc3c(c(O)c12)C1CCOC1O3 | 0 |
Drug 449 | CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc3ccccc23)cc1 | 1 |
Drug 450 | CC(=O)OCc1c2ccccc2cc2ccc3ccccc3c12 | 1 |
Drug 451 | O=C(O)c1cc(O)c2cccc(O)c2n1 | 0 |
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