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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(CNCCNCCNCCN)N	1	0	0	1	1	1	0	0	0	0	1	0	0	0	0	1	0	0	1	1	0	0	1	1	1	0	1
Cl[Tl]	0	0	1	1	0	1	0	1	0	0	1	0	0	1	0	1	0	1	1	0	0	0	0	0	1	0	0
C[N+](C)(C)CC(CC(=O)O)O	1	0	1	1	1	1	0	1	0	0	1	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1	0
C(CC(=O)O)CN	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
C(CC(=O)O)C(=O)CN	0	0	1	1	0	1	0	0	0	1	1	0	0	1	1	1	0	1	1	1	0	0	0	1	1	1	1
CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O	1	0	0	1	0	0	0	1	0	0	1	0	0	1	0	0	0	1	0	1	1	0	0	0	1	0	0
CC(=O)[O-]	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0
CC(=O)OCC[N+](C)(C)C	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0
N	1	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0
C(CC(C(=O)O)N)CN=C(N)N	1	0	0	1	0	1	0	1	0	0	1	0	1	1	0	1	1	0	1	0	1	0	0	1	1	0	0
C[N+](C)(C)CC(=O)[O-]	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0
I	0	0	1	1	1	1	0	1	1	1	1	1	0	1	1	1	1	1	1	1	0	0	0	1	1	1	0
[Ca+2]	1	0	0	0	0	1	0	1	0	0	1	0	1	1	0	1	0	1	0	1	0	0	0	1	1	0	0
C	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0
C[N+](C)(C)CCO	0	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
C(C(=O)O)C(CC(=O)O)(C(=O)O)O	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	0	0	0	1	1	1
[Cl-]	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0
C(C(C(C(C(CO)O)O)O)O)O	1	0	1	1	1	1	0	1	0	0	1	0	0	1	0	1	0	1	1	1	1	0	1	1	1	1	0
C(CCC(=O)O)CCN	0	0	1	1	1	1	0	1	0	0	1	0	0	1	1	1	0	0	1	1	1	0	1	1	1	1	0
CC(=O)NC(CS)C(=O)O	0	0	1	1	0	1	1	1	0	0	1	0	0	1	0	1	0	1	1	1	0	0	1	1	1	0	0
C(CS(=O)(=O)O)S	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
CC(C(=O)O)O	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0
CS(=O)C	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0
C(CO)N	0	0	1	1	0	1	0	1	0	0	1	0	0	1	1	0	0	1	1	0	1	0	0	0	1	1	0
C(CC(=O)N)C(C(=O)O)N	1	0	0	1	1	1	0	1	1	0	1	0	0	1	0	1	0	1	0	1	1	0	0	0	1	0	1
C(C(=O)O)N	1	0	1	0	1	1	0	1	0	0	1	0	0	1	0	1	0	1	1	0	1	0	1	1	1	1	0
C(C(CO)O)O	0	0	1	0	0	0	0	1	0	0	1	0	0	1	0	1	0	1	1	0	0	0	0	1	1	0	0
C(=O)(O)O	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	1	0	0
[K+]	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	1	0	1	1	1	0	1	0	1	1	1	0
C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl	1	0	0	1	1	1	0	1	0	1	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	1
[Mg+2]	1	0	0	1	0	0	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	1	1	0
[Na+]	1	0	1	1	0	1	0	1	0	0	1	0	0	1	1	1	0	1	1	1	1	0	0	1	1	1	0
N(=O)[O-]	1	0	1	0	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	1	1	0	0
N#[N+][O-]	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	1	0	1	0	1	1	1	0
CC(=O)[O-].[Na+]	1	0	0	1	1	1	0	0	0	0	1	0	0	1	0	0	0	1	1	1	0	0	0	1	1	1	0
[OH-]	1	0	0	1	0	0	0	0	0	0	1	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0
FS(F)(F)(F)(F)F	0	0	1	1	1	1	0	1	0	0	1	0	0	1	0	1	0	1	1	1	0	0	0	1	1	0	0
OP(=O)(O)[O-]	1	0	0	1	1	1	0	1	0	0	1	0	0	1	0	1	0	0	1	1	1	0	0	1	1	1	0
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC	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
C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O	1	0	1	1	1	1	0	1	0	1	1	0	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1
C(C(F)(F)F)(OC(F)F)F	1	0	1	1	1	1	0	0	0	0	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	1
C(C(C(=O)O)S)(C(=O)O)S	1	0	0	1	1	1	0	1	0	0	1	0	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+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
[H-].[H-].[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	0	0
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)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	1	1	0	1	1	1	1	0	1	1	1	1	1
C(CC(C(F)F)(C(=O)O)N)CN	1	0	0	0	0	1	0	0	0	1	1	0	0	1	0	1	0	1	0	0	0	0	1	0	1	0	0
[H-].[H-].[Sr+2]	0	0	0	1	0	0	0	0	0	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0
[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	0	0	1	1	1	1	0	1	0	0	1	0	1	1	0	1	0	1	1	1	1	0	1	1	1	1	0
C(C=O)C(C=O)O	1	1	0	1	1	1	0	1	0	0	1	0	0	1	1	1	1	1	1	1	0	0	0	1	1	1	0
CC(=O)NO	1	0	0	0	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	1	0	0	1	1	1	0
CCCCCCCCCCCCCCCCCCCCCCO	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0
[As]	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
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	1	0	1	1	1	1	1	1	0	1	1	0	0	1	1	1	1	1	1	0	1	0	1	0	1	1	0
C(CN)CNCCSP(=O)(O)O	1	0	0	1	0	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	1	0	0	1	1	1	0
C(CC(=O)O)CO	1	0	1	1	1	1	1	1	1	0	1	0	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
C(CCCC(=O)O)CCCC(=O)O	0	0	1	0	0	0	0	1	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	0	1	0	0
COC(=O)CCC(=O)CN.Cl	0	0	1	0	0	1	0	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	0	0
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0
CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0
CCCCCCOC(=O)CCC(=O)CN.Cl	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0
CC(C[N+](C)(C)C)OC(=O)N	0	0	1	0	0	1	0	0	0	0	1	0	0	1	0	1	0	0	1	0	1	0	0	1	1	1	0
CS(=O)(=O)OCCCCOS(=O)(=O)C	1	0	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1
CC(C[N+](C)(C)C)OC(=O)C	0	0	0	0	0	1	0	1	0	0	1	0	0	1	0	1	1	0	1	0	0	1	0	1	1	1	0
C[N+](C)(C)CCOC(=O)N	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	1	1	0	0
CCCC(C)(COC(=O)N)COC(=O)NC(C)C	0	0	0	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	1	1	0	0	1	1	1	1	0
C(CCl)NC(=O)N(CCCl)N=O	1	0	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	0	0	1	1	1	1
[CH2]CC=O	0	0	1	0	0	0	0	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0
C(O)(P(=O)(O)O)P(=O)(O)O	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
[Se]	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
[NH2-].[NH2-].Cl[Pt+2]Cl	1	0	1	1	1	1	0	1	1	1	1	1	0	1	1	1	1	1	1	1	1	0	1	1	1	1	1
[Li+].[Li+].C(=O)([O-])[O-]	1	0	1	1	1	1	0	1	1	0	1	1	0	1	1	1	1	1	1	1	1	0	1	1	1	1	0
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	0	0	1	1	1	1	1	1	0	0	1	0	0	1	1	1	1	1	1	1	1	0	1	1	1	1	1
CC(C)C[C@H](CC(=O)O)CN	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
C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O	0	0	0	0	0	1	0	1	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	0
C(C(CS)S)O	0	0	1	1	1	1	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	1	0	0
CCN(CC)C(=S)SSC(=S)N(CC)CC	0	0	1	0	0	1	0	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	1
CCCC(CCC)C(=O)O	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
COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCOP(=O)(C)O)NC(=O)OCCOC	1	0	1	1	1	1	0	1	0	0	1	0	0	1	0	1	0	1	1	0	1	0	1	0	1	1	0
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0
C(C(OC(F)F)(F)F)(F)Cl	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	1	1	1	1
CCC(CO)NCCNC(CC)CO	1	0	1	1	1	1	0	1	0	0	1	0	0	0	1	1	1	1	1	1	1	0	0	1	1	1	1
CC(O)(P(=O)(O)O)P(=O)(O)O	0	0	0	0	1	1	0	1	0	1	1	1	0	0	1	1	0	1	1	1	0	0	0	0	1	1	0
C(=O)([O-])P(=O)([O-])[O-]	1	0	1	1	1	1	0	0	0	1	1	1	0	1	1	1	1	1	1	1	1	0	0	1	1	1	0
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	1	0	1	1	1	1	0	1	1	1	1	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1	1
C(=O)(N)NO	1	0	1	1	1	1	0	1	1	1	1	0	0	1	1	1	0	1	1	1	1	0	0	0	1	1	1
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe]	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(C(F)(F)F)(OC(F)F)Cl	1	0	0	1	1	1	0	0	0	0	1	0	0	1	0	1	0	0	1	1	0	0	0	1	0	1	1
[NH+](=O)[O-].[Na+]	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	1	1	0	0
[Li+]	1	0	1	1	1	1	0	0	1	0	1	1	0	1	1	1	0	1	0	1	1	0	1	1	1	1	0
[Ra]	1	0	0	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0
[Li+].[OH-]	1	0	1	1	1	1	0	0	1	0	1	1	0	1	1	1	0	1	0	1	1	0	1	1	1	1	0
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0
CN(CCCl)CCCl	1	0	0	1	0	1	0	1	1	1	0	0	0	1	1	1	1	1	0	1	1	0	1	0	0	1	1
CCCC(C)(COC(=O)N)COC(=O)N	0	0	0	1	0	1	0	1	0	0	1	0	0	1	1	1	0	0	1	1	1	0	1	1	1	0	0
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]	0	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	0
CN(C)C(=N)N=C(N)N	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
O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]	0	0	1	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	1	1	0	1	0	1	0	0
CCOCCP(CCOCC)CCP(CCOCC)CCOCC	0	0	1	1	0	1	0	1	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	1	1	0	0
C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[In]	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0
COC(=O)C=CC(=O)O	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0

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122 kB

Number of rows:

1,427