Datasets:
HR-machine
/
SIDER

Dataset card Data Studio Files
xet
 Community
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
CC(C)(C)NCC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O
1
1
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
C1C(C1N)C2=CC=CC=C2
1
0
1
1
1
1
0
0
1
0
1
1
0
1
1
1
0
0
0
1
1
0
1
1
1
0
1
CCN(CC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.[Cl-]
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
1
0
0
1
1
1
0
0
1
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
0
1
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
1
0
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
CC[C@@H]1C=C(C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)C)O)C)OC)OC)C)C
1
0
1
1
1
1
0
1
1
1
1
0
0
1
0
1
0
1
1
0
0
0
1
0
1
1
0
CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O
0
0
1
1
0
0
0
1
0
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O
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
0
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
1
0
1
1
1
1
0
1
0
1
1
1
0
1
1
1
0
1
0
1
0
0
1
1
1
1
0
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)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
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
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
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
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
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C
1
0
0
1
1
1
0
1
0
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN
1
0
0
1
1
1
0
0
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
1
1
0
1
C1[C@H](CN2[C@@H]1C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O
1
0
0
1
1
1
0
0
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
1
1
0
1
C1=CC(=CC=C1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O
1
0
0
1
1
1
0
0
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
C1=CC(=C(C=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)C(=O)O)O
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
1
1
1
1
0
1
1
1
0
1
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
0
0
1
0
0
1
0
1
0
0
1
0
0
0
0
1
0
1
0
0
1
0
1
0
0
1
0
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
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
CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)[O-]
0
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
1
CC(=O)C[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])C2=C(OC3=CC=CC=C3C2=O)[O-]
1
0
0
1
0
1
0
1
1
1
1
0
0
1
1
1
1
0
0
0
1
0
0
0
0
0
1
C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl
1
0
1
1
1
1
0
1
1
0
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
0
1
1
1
0
0
1
1
1
1
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
1
0
1
1
1
1
0
1
1
0
1
1
0
1
0
1
0
1
1
1
0
0
1
0
1
1
0
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F
0
0
1
1
1
1
0
1
1
0
1
0
0
0
0
1
0
1
1
1
0
0
0
1
1
0
0
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]
0
0
0
1
1
1
1
1
0
0
1
0
0
1
1
1
0
0
1
1
0
0
1
1
1
1
1
CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC.Cl
0
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
1
1
1
1
0
0
1
1
1
1
0
CC1OC2=C(O1)C=C(C=C2)C(C)(C)C
1
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
1
0
1
1
0
1
0
0
0
0
1
0
1
0
1
1
0
0
0
1
0
0
0
0
1
0
0
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
1
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
0
1
1
1
0
1
1
0
1
1
1
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
1
0
1
1
1
1
1
1
1
1
1
1
0
1
1
1
0
1
1
1
1
1
1
1
1
1
1
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O
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
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
0
1
1
1
0
1
1
1
0
1
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O
1
0
0
1
0
1
0
0
0
0
1
0
0
1
1
1
0
0
1
0
0
0
0
1
1
0
0
C1=NC2=C(N1)C(=S)N=C(N2)N
1
0
0
1
0
1
0
0
0
0
1
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
1
C1=NC2=C(N1)C(=S)N=CN2
1
0
0
1
1
1
0
1
1
1
1
0
0
0
1
1
0
1
0
0
1
0
0
0
0
0
1
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
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
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3]
0
0
1
1
0
1
1
1
1
0
1
0
0
1
0
1
0
1
1
1
1
1
1
1
1
1
0
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N
1
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O
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
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
0
1
0
0
1
1
0
0
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C
0
0
1
0
0
1
0
1
1
0
1
0
0
0
0
1
0
0
0
1
1
0
0
1
1
0
0
CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O
0
0
1
1
0
1
0
0
0
0
1
0
1
1
0
1
1
1
1
1
1
0
0
1
1
1
0
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
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
0
C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F
1
0
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
1
1
1
1
0
0
0
1
1
1
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
1
0
1
1
1
1
0
1
1
0
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3
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
C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O
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
CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
0
0
1
0
1
1
0
0
0
0
1
1
0
1
0
1
0
1
0
0
0
0
0
0
1
0
0
C[C@@H]1C2C(C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@H](C)O.O.O.O
1
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O
0
0
0
1
0
1
0
1
0
0
1
0
0
1
1
1
0
1
1
0
0
0
0
0
1
1
1
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)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
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
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
CC1OCC2C(O1)C(C(C(O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O
1
0
1
1
1
1
0
0
0
1
1
0
0
1
1
1
0
1
1
0
0
0
0
1
1
1
1
CCN1C(=O)C(NC1=O)C2=CC=CC=C2
0
0
1
1
1
1
0
0
0
1
1
0
0
0
1
1
0
0
0
1
0
0
0
0
1
0
0
CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2
0
0
1
1
1
1
0
1
0
1
1
0
0
0
1
1
0
1
1
1
1
0
0
0
1
1
1
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O
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
C1=NC(=O)NC(=C1F)N
1
0
0
1
0
1
0
1
0
0
1
0
0
1
1
1
0
0
1
1
1
0
1
1
1
1
1
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
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
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
1
0
0
1
1
1
0
1
1
0
1
0
0
0
1
1
0
1
1
0
0
0
0
0
1
0
1
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
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
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
0
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
0
1
1
1
0
0
0
0
1
0
0
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)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
CC1=C2[C@@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC
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
0
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O
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
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl
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
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O
1
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
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
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
1
0
0
1
0
1
0
1
0
0
1
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
0
0
1
0
1
1
1
0
0
0
1
0
0
1
0
1
0
0
1
1
1
0
0
1
1
1
1
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C
1
0
1
1
1
1
0
1
1
1
1
1
0
1
1
1
1
0
1
1
1
0
1
1
1
0
1
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O
1
0
1
1
1
1
0
1
1
1
1
0
1
1
1
1
0
0
1
1
1
0
1
1
1
0
1
C1CNP(=O)(OC1)N(CCCl)CCCl
1
0
1
1
1
1
0
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
C1CN(P(=O)(OC1)NCCCl)CCCl
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
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]
0
0
0
0
1
1
0
1
0
1
1
0
0
1
0
1
0
1
1
1
0
0
0
1
1
0
0
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co]
1
0
1
1
0
1
0
1
1
1
1
0
0
1
0
1
0
1
1
1
1
0
0
1
1
0
0
CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl
1
0
1
1
1
0
0
1
0
0
1
1
0
1
0
1
0
1
0
0
1
0
0
0
0
1
0
CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C
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
1
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
1
0
1
0
1
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl
1
0
1
1
0
1
0
1
1
0
1
0
0
1
1
1
0
1
0
1
1
0
0
1
1
1
0
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
1
0
1
1
0
1
1
1
1
1
1
1
0
1
1
1
0
1
1
1
1
1
0
1
1
1
1
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
1
0
0
1
0
1
0
0
1
1
1
1
0
1
0
1
0
1
1
1
1
0
0
1
1
0
0
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-]
1
0
0
1
1
1
1
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N
1
0
0
1
1
1
1
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C
1
0
1
1
1
1
1
1
1
1
1
0
0
1
0
1
1
1
1
1
0
0
1
1
1
1
1
CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC
1
0
1
1
1
1
1
0
1
1
1
1
1
1
1
1
0
1
1
1
1
0
1
1
1
1
1
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
0
0
0
0
0
1
0
1
0
0
1
0
0
0
0
1
0
1
0
0
1
0
1
0
1
1
0
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
0
0
0
0
1
1
0
1
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
1
1
0
C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CNC(=O)OCCOC)O)C(=O)O)O)O)NC(=O)C
1
0
0
1
1
0
0
1
0
0
1
0
0
0
1
1
0
0
1
0
0
0
0
0
1
1
0
C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O
1
0
0
1
0
1
0
1
0
0
1
0
0
1
0
1
0
1
1
0
0
0
0
1
0
0
0
C1C(C(C(C(N1CCO)CO)O)O)O
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
1
0
1
1
1
1
0
0
1
1
1
0
0
1
1
0
1
0
0
1
0
0
1
0
1
1
0
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O
1
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O
1
0
0
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
0
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl
0
0
1
1
1
1
0
1
0
0
1
0
1
1
0
1
0
1
1
1
0
0
0
1
1
0
0