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train · 1.14k rows

smiles stringlengths 1 1.34k	Hepatobiliary disorders int64 0 1	Metabolism and nutrition disorders int64 0 1	Product issues int64 0 1	Eye disorders int64 0 1	Investigations int64 0 1	Musculoskeletal and connective tissue disorders int64 0 1	Gastrointestinal disorders int64 0 1	Social circumstances int64 0 1	Immune system disorders int64 0 1	Reproductive system and breast disorders int64 0 1	Neoplasms benign, malignant and unspecified (incl cysts and polyps) int64 0 1	General disorders and administration site conditions int64 0 1	Endocrine disorders int64 0 1	Surgical and medical procedures int64 0 1	Vascular disorders int64 0 1	Blood and lymphatic system disorders int64 0 1	Skin and subcutaneous tissue disorders int64 0 1	Congenital, familial and genetic disorders int64 0 1	Infections and infestations int64 0 1	Respiratory, thoracic and mediastinal disorders int64 0 1	Psychiatric disorders int64 0 1	Renal and urinary disorders int64 0 1	Pregnancy, puerperium and perinatal conditions int64 0 1	Ear and labyrinth disorders int64 0 1	Cardiac disorders int64 0 1	Nervous system disorders int64 0 1	Injury, poisoning and procedural complications int64 0 1
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	1	0	1	1	0	1	1	1	1	0	1	0	1	1	1	1	1	1	1	1	1	0	1	1	1	1	0
C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	1	0	1	1	1	1	0	1	0	1	1	1	0	1	1	1	0	1	1	1	1	0	0	1	1	1	1
CC(C)(CO)C(C(=O)NCCCO)O	0	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	1	0	0
C(=O)([O-])[O-].[Na+].[Na+]	1	0	0	1	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0
CC(C)(C(C(=O)O)N)S	1	0	0	1	1	1	0	1	1	1	1	1	0	1	1	1	0	0	1	1	1	0	1	0	1	1	1
CC(C(=O)[O-])O.[NH4+]	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3]	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	1	0
COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC	1	0	1	1	1	1	0	1	0	0	1	0	0	1	0	1	1	1	1	1	1	0	1	1	1	1	0
C(OC(C(F)(F)F)C(F)(F)F)F	1	0	1	1	1	1	0	1	0	0	1	0	0	1	1	1	0	1	1	1	1	0	0	1	1	1	1
[Na+].[I-]	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0
CCCCCCCCCCCCCCOS(=O)(=O)O	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	1	0
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	1	0	0	1	1	1	0	1	0	0	1	0	0	1	0	1	1	0	1	0	1	0	0	1	1	1	0
CC(C(=O)NCC(=O)O)S	1	0	0	1	1	1	0	0	0	1	1	0	0	1	1	1	0	1	1	0	1	0	0	0	1	0	1
C(CNCCNCCN)N	1	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0
CC(=O)NCCCS(=O)(=O)O	1	0	1	1	1	1	1	1	1	1	1	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Na+].[Na+].[Fe+3]	0	0	1	1	1	1	0	0	0	0	1	1	0	1	0	1	0	0	0	1	0	0	1	1	1	0	0
C=CC(CCC(=O)O)N	1	0	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1	0	0	1	0	1	1	1
Cl[Zn]Cl	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0
[N]=O	0	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	1	1	0
C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]	1	0	1	1	1	1	0	1	0	0	1	0	0	1	1	1	0	1	1	1	1	0	0	0	1	1	1
C(=NC(=N)N)(N)N	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
[O-][99Tc](=O)(=O)=O.[Na+]	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	1	0	1	1	1	1	0	0	0	0	1	0	0	1	1	1	0	0	1	0	1	0	0	0	1	0	0
C(CS)N	1	0	1	1	1	1	1	1	0	1	1	0	0	1	1	1	0	1	0	1	1	0	0	0	1	1	1
CC(=O)[O-].CC(=O)[O-].[Ca+2]	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O	1	0	0	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0
[O-2].[O-2].[O-2].[249Cf].[249Cf]	1	0	1	0	1	1	0	1	0	0	1	0	0	1	0	0	0	1	1	1	0	0	1	1	1	0	0
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]	1	0	1	1	1	1	0	1	1	0	1	0	1	1	0	1	0	1	1	1	1	0	1	1	1	1	1
C(C(F)(F)F)(C(F)(F)F)(F)F	0	0	1	1	1	1	0	1	1	0	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0
CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC	0	0	0	1	0	1	0	0	0	1	1	0	0	1	1	1	0	0	1	0	1	0	0	0	1	0	1
C(C(CO)(CO)N)O	1	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	1
[O-]S(=O)(=S)[O-]	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	1	1	0
O[Fe]=O.O[Fe]=O.[Fe]	1	0	1	1	1	1	0	1	1	0	1	0	1	1	1	1	0	0	1	0	1	0	0	1	1	1	1
[O-2].[O-2].[O-2].[As+3].[As+3]	1	0	1	1	1	1	0	1	1	0	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N	1	0	0	1	0	1	0	0	0	0	1	0	0	0	1	1	1	1	0	0	0	0	0	1	1	0	0
F	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Na+].[Fe+3]	1	0	1	1	1	1	0	1	0	1	1	0	1	1	1	1	0	1	1	1	0	0	1	1	1	1	0
[Ga+3]	1	0	1	1	0	1	0	1	0	1	1	0	0	0	1	1	0	0	1	1	1	0	1	1	1	1	0
C(=N)(N)N	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	1	1	1	1	0	0	1	1	0	0
OP(=O)([O-])[O-].[K+].[K+]	1	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	1	1	1	0	0	1	1	1	0
[Fe]	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0
[La]	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0
[Sm]	0	0	0	1	1	1	0	1	0	1	1	0	1	1	1	1	0	1	1	0	1	0	0	1	1	0	0
[Ag]	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	1	0	0
[Tc]	0	0	0	1	1	1	0	1	1	0	1	0	0	1	1	1	0	1	1	0	0	0	0	1	1	1	0
[Cr]	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1
[Cu]	0	0	0	1	1	0	0	0	1	1	1	0	0	1	1	1	0	1	0	0	0	1	0	0	0	0	0
[Gd]	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0
[Y]	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
[Zn]	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
S=[Se]=S	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
C(P(=O)(O)O)P(=O)(O)O	0	0	0	1	0	1	0	1	0	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0
[O-]S(=O)(=O)[O-].[Ba+2]	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0
[O-]S(=O)(=O)[O-].[Zn+2]	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
C1=CC=C(C=C1)CO	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	1	0
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	0	0	1	1	0	1	0	1	0	1	1	0	0	1	1	1	0	1	1	1	1	0	0	1	1	0	0
C1=CC=C(C(=C1)C(=O)O)O	1	0	0	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	1	1	0	0	1	0	1	1	1
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC	1	0	1	1	1	1	1	1	1	1	1	0	0	1	1	1	1	1	1	1	1	0	1	1	1	1	1
CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	1	0	1	1	1	1	0	0	0	0	0	0	1	1	0	1	1	0	1	1	0	0	1	1	1	1	0
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1
[H+].[H+].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	1	0	1	1	1	1	0	1	0	0	1	0	1	1	1	1	0	1	1	1	1	0	1	1	1	1	1
C1=CC(=C(C=C1CCN)O)O	0	0	0	1	0	1	0	0	1	0	1	0	0	1	0	1	0	1	1	1	1	0	0	1	1	0	0
C1=CC(=CC=C1O)O	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
CNCC(C1=CC(=C(C=C1)O)O)O	1	0	1	1	0	1	0	0	0	0	1	0	0	1	0	1	0	1	1	1	1	0	0	1	1	1	0
C1=CC(=C(C=C1C(CN)O)O)O	1	0	1	1	0	1	0	0	0	0	1	0	0	1	0	1	0	1	1	1	0	0	0	1	1	0	0
CC(CC1=CC=CC=C1)NC	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	1	1	0	0
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl	0	0	1	1	1	1	0	1	0	1	1	0	0	1	1	1	1	1	1	1	0	0	0	1	1	1	1
C[C@@H](C(=O)O)N.CC(=O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1
CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	1	0	1	1	1	1	0	0	1	0	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	0	0
CC(=O)NC1=CC=C(C=C1)O	1	0	1	1	1	1	0	1	1	0	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	1
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	1	0	1	1	1	1	1	1	1	0	1	0	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I	0	0	1	1	1	1	0	1	0	0	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0
C1=CC(=CC=C1C(=O)NCC(=O)O)N	0	0	0	0	1	1	0	1	0	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0
CC(=O)OC1=CC=CC=C1C(=O)O	1	0	0	1	1	1	1	1	0	0	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	1	0	1	1	1	1	0	0	1	0	1	0	0	1	1	1	1	0	1	1	1	0	1	1	1	1	1
C1=CC(=CC=C1C(CC(=O)O)CN)Cl	1	0	1	1	1	1	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0	1	1	1	1	1
CCOC(=O)C1=CC=C(C=C1)N	0	0	0	0	0	1	0	1	0	0	1	0	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0
CCC(C1=CC(=CC=C1)O)C(C)CN(C)C	1	0	1	1	1	1	1	1	1	0	1	0	0	1	0	1	0	1	1	1	1	0	1	1	1	1	0
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	1	0	1	1	1	1	0	1	1	0	1	0	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	1	0	1	1	0	1	1	0	0	0	1	0	0	1	0	1	0	1	1	1	1	0	0	1	1	1	0
CC[N+](C)(C)CC1=CC=CC=C1Br	0	0	0	1	0	1	0	0	0	0	1	0	0	1	0	1	0	1	1	1	0	0	1	1	1	0	0
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	0	0	1	1	1	1	0	0	0	0	1	0	0	1	0	1	0	1	1	0	0	0	0	1	1	1	0
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0	1	1	1	1	0	0	1	1	1	0
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C	1	0	1	1	0	1	0	0	1	0	1	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	0
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	1	1	0	0	0	0	0	0	0	1	1	1
CCN(C1=CC=CC=C1C)C(=O)C=CC	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
CC(CC1=CC=CC=C1)N	1	0	1	1	1	1	1	1	1	0	1	0	0	1	0	1	1	1	1	1	1	0	0	1	1	1	0
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	1	0	0	1	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	1	0	1
CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	0	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0
CC(CC1=CC=C(C=C1)O)(C(=O)O)N	0	0	0	1	1	1	0	1	1	0	1	0	0	0	1	1	0	0	1	1	1	0	0	0	1	0	0
C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O	0	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	1	0	1	0	0	0	1	1	0	0
CC[N+](C)(C)C1=CC(=CC=C1)O	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	1	0	0	1	1	1	0	0	1	1	1	0
CC(C)[C@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N	1	0	1	1	1	1	0	1	0	1	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl	1	0	1	1	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	1	1	1
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	1	0	0	1	0	1	0	0	1	1	1	0	0	1	1	1	0	1	1	1	1	0	0	0	1	1	1
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
C1=CC(=CC(=C1)I)CN=C(N)N	0	0	0	0	0	0	0	1	0	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0
C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	1	1	1	1	1	1	1	1	1	0	1	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0