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
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
0
0
1
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1
0
1
1
0
0
1
1
0
0
C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)NCC(=O)O
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
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
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl
1
0
1
1
1
1
1
1
1
0
1
1
1
1
1
1
0
0
1
1
1
0
1
1
1
1
1
C1CCC2=C(C1)C=CC=C2NC3=NCCN3
0
0
0
1
0
1
0
1
0
0
1
0
0
0
0
1
0
1
1
1
0
0
0
1
1
0
0
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)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
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
0
1
1
0
0
0
1
1
1
0
1
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
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(=O)C2=CC=C(N2C)CC(=O)[O-]
0
0
1
1
0
1
0
1
0
0
1
0
0
0
1
1
0
1
1
0
1
0
1
1
1
0
1
C[C@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
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
1
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2
1
0
0
0
0
1
0
0
0
0
1
1
0
0
1
1
1
0
0
0
0
0
1
0
1
0
1
CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N
1
0
0
1
1
1
0
0
1
0
1
0
0
1
0
1
0
0
0
1
0
0
0
1
1
1
0
C[C@]12CCC3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
0
0
0
1
0
0
0
1
1
1
1
0
0
0
0
1
0
0
0
1
0
0
0
1
1
0
0
C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl
1
0
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O
1
0
0
1
0
1
0
1
0
0
1
0
0
1
1
1
0
0
1
0
1
0
0
1
1
0
0
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
1
1
1
1
1
1
0
1
1
0
1
0
1
1
1
1
0
1
1
1
1
0
1
1
1
0
1
CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O
0
0
1
1
1
1
0
0
1
1
1
0
0
1
0
1
0
1
1
0
0
0
0
1
1
0
1
CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)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
C1CN1P(=S)(N2CC2)N3CC3
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
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
0
0
1
1
1
0
0
1
1
0
1
C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
1
0
1
0
1
1
0
1
0
0
1
0
0
1
1
1
0
0
0
1
1
0
1
0
1
1
1
C1CC(C2=CC=CC=C2C1)C3=NCCN3
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
1
1
1
0
0
0
1
1
0
0
CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
0
0
0
1
1
1
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
0
1
0
0
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC
1
0
1
1
1
1
1
1
1
0
1
0
1
1
1
1
0
1
1
1
1
0
1
1
1
1
1
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O
1
0
0
1
0
1
0
1
0
1
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
0
1
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N
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
CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
1
0
0
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
1
0
0
1
0
1
0
1
0
0
1
0
0
1
0
1
0
1
0
0
0
0
0
0
1
0
0
CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=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
COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl
1
0
0
1
1
1
0
0
1
0
1
0
0
0
0
1
0
1
1
1
1
0
0
1
1
0
0
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
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
C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
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
1
1
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
0
0
1
1
1
1
0
1
0
0
1
0
0
0
1
1
0
0
0
0
1
0
1
0
1
0
0
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
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
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
0
0
1
0
0
1
0
1
1
0
1
1
0
1
0
1
0
0
0
1
0
0
0
0
1
1
0
CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
0
0
0
1
1
0
0
0
1
1
0
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
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[C@H]([C@@H](CO)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)O.CC(=O)O.CC(=O)O
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
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
1
0
1
1
1
1
1
1
0
0
1
1
0
1
1
1
0
1
0
1
1
0
1
1
1
1
1
C1=CN=C(N=C1)[NH2+]S(=[OH+])(=O)C2=CC=C(C=C2)N.[Ag+]
0
0
0
0
1
1
1
1
0
0
0
0
0
0
1
1
0
1
0
0
1
0
0
0
1
0
1
CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
0
CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)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
CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
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
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
0
0
1
1
1
1
0
0
0
0
1
0
0
1
0
1
0
1
0
1
1
0
1
1
1
1
0
C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
0
1
0
1
0
0
1
1
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO
1
0
0
1
1
1
1
1
1
0
1
1
0
0
1
1
0
1
1
1
1
1
0
0
1
1
1
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
1
0
1
1
1
1
0
1
1
0
1
0
1
1
0
1
0
1
1
1
0
0
1
1
1
1
0
CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
1
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
1
1
0
0
1
0
1
1
1
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
1
0
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
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
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
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
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
1
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
0
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)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
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
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
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
1
0
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
1
0
1
1
0
1
0
0
1
0
1
0
0
1
0
1
0
0
1
1
1
0
1
1
1
0
0
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC
0
0
1
0
1
1
0
1
1
1
1
1
0
1
0
1
0
1
1
1
0
0
0
1
1
1
0
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N
1
0
1
1
1
1
0
0
1
1
1
1
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
0
0
1
1
1
1
1
1
1
0
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
0
1
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
1
0
1
1
1
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
0
1
1
1
0
1
CCNC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=C[C@H](CCC2=CC=CC=C2)O)O)O
1
0
1
1
1
1
0
0
0
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
0
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
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
C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
1
0
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
0
1
0
1
0
0
0
0
0
0
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2
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[N+]1=CC=CC(=C1)OC(=O)N(C)C
0
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
0
CN1CCCN=C1C=CC2=CC=CS2
1
0
0
0
1
1
0
0
0
0
1
0
0
0
0
1
0
0
0
1
0
0
0
0
1
0
0
C1C[N+]2(CCC1[C@@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5
1
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
1
0
0
1
1
0
0
CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13
1
0
1
1
0
1
0
0
1
0
1
1
0
1
1
1
0
0
0
1
1
0
1
1
1
1
1
C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
0
0
1
0
0
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C
0
0
1
0
0
1
0
1
1
0
1
0
0
1
0
1
0
0
0
1
1
0
0
1
1
1
0
CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
1
1
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
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
1
0
1
0
1
1
0
0
0
0
1
0
0
0
1
1
1
0
0
1
0
0
1
0
1
0
0
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC
0
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
0
1
1
1
0
1
1
1
1
0
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
1
0
0
1
1
1
0
1
0
0
1
0
0
0
1
1
0
0
0
0
0
0
1
1
1
1
0
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O
1
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
CCCNC1CCC2=C(C1)SC(=N2)N
1
0
1
1
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
1
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CN=CN6)N)C(=O)O
1
0
0
1
0
1
0
1
0
1
1
0
0
1
0
1
0
1
1
0
1
0
0
1
1
1
0
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
0
0
0
1
1
0
0
0
0
0
1
0
0
1
0
1
0
0
1
0
1
0
0
0
1
0
0
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
0
0
0
1
0
1
0
1
1
1
1
0
0
1
0
1
0
0
0
1
1
0
0
0
1
1
0
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C
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
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
1
0
1
1
1
1
0
0
0
1
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
1
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
1
0
0
1
1
1
0
1
0
0
1
0
0
1
1
1
0
1
1
1
1
0
0
0
1
1
1
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
1
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
CCC1C(COC1=O)CC2=CN=CN2C
1
0
1
1
1
1
1
1
1
0
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
1
1
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
0
0
0
1
1
0
0
1
0
0
1
0
0
1
0
1
0
0
1
0
0
0
0
1
1
0
1
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
1
0
1
0
1
0
0
1
0
1
0
0
C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
1
0
1
1
1
1
0
0
0
1
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
0
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
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
1
CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2
0
0
1
0
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
1
0
0
1
1
1
1
1
0
0
1
0
0
1
1
1
1
0
1
1
1
0
1
1
1
0
1
C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N
0
0
1
0
0
1
0
1
0
0
0
0
0
0
1
1
1
1
0
0
1
0
0
0
1
0
1
C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
1
1
1
0
0
0
1
1
1
1
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3
1
0
1
1
1
1
1
0
0
0
1
0
0
1
0
1
0
1
0
1
1
0
0
1
1
1
1
C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1
1
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
1
1
1
1
1
0
1
0
1
1
1
C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O
1
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
1
CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O
1
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
0
0
1
1
1
1
1
1
1
1
1