Datasets:
amirhallaji
/
Toxicity-Prediction-Task-ClinTox

Dataset card Data Studio Files
xet
 Community
Drug_ID
string
Drug
string
Y
int64
Drug 286
NC(=O)NC(=O)Cc1ccccc1
0
Drug 287
c1ccc(CC2=[NH+]CCN2)cc1
0
Drug 288
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O
0
Drug 289
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C([NH3+])CSSCC(C(=O)N2CCCC2C(=O)NC(CCCC[NH3+])C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O
0
Drug 291
[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]
0
Drug 293
OCc1cc(C(O)C[NH2+]CCCCCCOCCCCc2ccccc2)ccc1O
0
Drug 294
NNCCc1ccccc1
0
Drug 296
O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
0
Drug 297
O=C(OCc1ccccc1)c1ccccc1
0
Drug 299
O=C([O-])CN(CCN(CC(=O)[O-])C(COCc1ccccc1)C(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]
0
Drug 300
NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
0
Drug 301
Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1
0
Drug 303
O=C(CCCCCCC(=O)Nc1ccccc1)NO
1
Drug 304
O=NN(CCCl)C(=O)NC1CCCCC1
0
Drug 306
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
0
Drug 309
O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
0
Drug 310
O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
0
Drug 313
O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O
0
Drug 314
Nc1c2c([nH+]c3ccccc13)CCCC2
0
Drug 315
O=C(OC1CC2CC3C[C@H](C1)[NH+]2CC3=O)c1c[nH]c2ccccc12
0
Drug 316
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
1
Drug 319
O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
0
Drug 320
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
0
Drug 322
O=C1O[Bi](O)Oc2ccccc21
0
Drug 323
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
0
Drug 325
O=C(CCS)N1CCc2c([nH]c3ccccc23)C1
0
Drug 327
NC(N)=[NH+]CCCC(NC(=O)[C@H]([NH3+])CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C[C@@H]2CCCC[C@@H]21
0
Drug 328
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
0
Drug 329
NC1=[NH+]CC2c3ccccc3Cc3ccccc3N12
0
Drug 330
NC(=O)N1c2ccccc2C=Cc2ccccc21
0
Drug 331
c1ccc2c(c1)CCCC2C1=[NH+]CCN1
0
Drug 333
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
0
Drug 335
OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
0
Drug 336
OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
0
Drug 337
NC(N)=[NH+]CCN1CCCCCCC1
0
Drug 338
[O-]n1ccccc1=S
0
Drug 339
O=C(c1ccc2nonc2c1)N1CCCCC1
1
Drug 341
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
1
Drug 342
O=C([O-])CCC[NH+]1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
0
Drug 343
O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O
0
Drug 345
Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
0
Drug 347
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
1
Drug 348
Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
1
Drug 349
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
0
Drug 350
Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1
0
Drug 351
O=C([O-])CN1CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1
0
Drug 352
O=C(CCBr)N1CCN(C(=O)CCBr)CC1
0
Drug 354
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
0
Drug 356
S=P(N1CC1)(N1CC1)N1CC1
0
Drug 357
NC(=O)c1cnccn1
0
Drug 359
O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1
0
Drug 361
C1C[NH2+]CCN1
0
Drug 362
NNC(=O)c1ccncc1
0
Drug 364
O=P1(N(CCCl)CCCl)NCCCO1
1
Drug 365
O=C1CCO1
0
Drug 366
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
0
Drug 368
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
0
Drug 370
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
0
Drug 371
Nc1nc(=S)c2[nH]cnc2[nH]1
1
Drug 374
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
1
Drug 375
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
1
Drug 376
OC[C@H]1O[C@@H](n2cnc3c2NC=[NH+]C[C@H]3O)C[C@@H]1O
0
Drug 377
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1
0
Drug 378
Nc1nc(=O)c2ncn(COCCO)c2[nH]1
0
Drug 380
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
0
Drug 385
C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O
0
Drug 386
C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
0
Drug 387
C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
0
Drug 388
C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1
0
Drug 389
C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1
0
Drug 390
C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1
0
Drug 391
C[C@H]([NH3+])[C@H](O)c1cccc(O)c1
0
Drug 393
C/C(=N\O)[C@@H](C)[NH2+]CC(C)(C)C[NH2+][C@H](C)/C(C)=N/O
0
Drug 394
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]
0
Drug 395
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@H]12
0
Drug 397
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
0
Drug 398
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
0
Drug 399
COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
1
Drug 401
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
0
Drug 402
C[C@H]([NH3+])Cc1ccccc1
0
Drug 404
COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2
0
Drug 405
C[C@@H](CN1CC(=O)NC(=O)C1)[NH+]1CC(=O)NC(=O)C1
0
Drug 406
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
0
Drug 407
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12
0
Drug 408
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
0
Drug 409
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC2OC(O)(CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1)CC(O)C2C(=O)[O-]
0
Drug 410
CC1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)CC(O)C(C(=O)[O-])C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O
0
Drug 411
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
0
Drug 412
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
0
Drug 414
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
0
Drug 415
CC(=O)O[C@H]1C[C@H](OC2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
0
Drug 416
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)[O-]
0
Drug 417
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
0
Drug 419
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC
1
Drug 420
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C
0
Drug 421
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
0
Drug 422
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C
0
Drug 423
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
0
Drug 424
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
0
Drug 426
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-]
0