Mrv1652301121721442D          

 43 45  0  0  0  0            999 V2000
   -1.9324    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    4.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    4.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    2.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -2.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -2.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002172

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.COC1=CC=C(C=C1)C(=O)NC1=C(NC(=O)C2=CC=C(C=C2)N2CCCN(C)CC2)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O4.C4H4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20;5-3(6)1-2-4(7)8/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
WHMPMUVISXATBH-BTJKTKAUSA-N

> <FORMULA>
C31H34N4O8

> <MOLECULAR_WEIGHT>
590.633

> <EXACT_MASS>
590.237664071

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.335045750887645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N-[2-hydroxy-6-(4-methoxybenzamido)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
2.9573915869600746

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.910782238350485

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.32298154961804

> <JCHEM_PKA_STRONGEST_BASIC>
8.95300491819883

> <JCHEM_POLAR_SURFACE_AREA>
94.14

> <JCHEM_REFRACTIVITY>
140.91319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darexaban; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002172

> <NAME>
Darexaban Maleate

> <DRUG_DRUGBANK_ID>
DB12289

> <DRUG_NAME>
Darexaban

> <CAS_NUMBER>
365462-24-4

> <UNII>
03RTP2436R

$$$$