Mrv1652310211600402D          

 34 36  0  0  1  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.7728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -2.3439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -5.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -5.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -5.9162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -4.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  6  0  0  0
  4 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12507

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\N=C(/N)C1=CC=C(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)C2=CC(OC(F)F)=CC(Cl)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1

> <INCHI_KEY>
XSNMGLZVFNDDPW-ZWKOTPCHSA-N

> <FORMULA>
C22H23ClF2N4O5

> <MOLECULAR_WEIGHT>
496.9

> <EXACT_MASS>
496.1325039

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.09485482045261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-({4-[(Z)-N'-methoxycarbamimidoyl]phenyl}methyl)azetidine-2-carboxamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.924205247333334

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.789995910901755

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.272861123422295

> <JCHEM_PKA_STRONGEST_BASIC>
6.487943527295689

> <JCHEM_POLAR_SURFACE_AREA>
126.48

> <JCHEM_REFRACTIVITY>
119.1586

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-({4-[(Z)-N'-methoxycarbamimidoyl]phenyl}methyl)azetidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12507

> <SECONDARY_ACCESSION_NUMBERS>
DB05711

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atecegatran metoxil

> <SYNONYMS>
Atecegatran fexenetil; Atecegatran metoxil

$$$$