Mrv1652310201623502D          

 35 38  0  0  0  0            999 V2000
    1.7076    6.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    5.9031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    5.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    4.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    1.6208    0.0000 C   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
M  END
> <DATABASE_ID>
DB12289

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)

> <INCHI_KEY>
IJNIQYINMSGIPS-UHFFFAOYSA-N

> <FORMULA>
C27H30N4O4

> <MOLECULAR_WEIGHT>
474.561

> <EXACT_MASS>
474.226705462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.35726710421517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darexaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12289

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Darexaban

> <SYNONYMS>
Darexaban

> <SALTS>
Darexaban Maleate

$$$$