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