10275777
  -OEChem-10051722453D

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    6.2431    0.1976    0.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -1.5902   -0.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    0.7026   -1.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9223    0.6068    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    2.0131   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    1.1326   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.4778   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.9139   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    0.7811    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    2.9123   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.6680   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    2.0218    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    2.4665   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.2221   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.6569   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    3.0882   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691   -0.7014    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -0.1994    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.1525    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.9230   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -3.4300    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7194    3.4867   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -4.7380    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -4.8589   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -5.4729   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0991    3.7894   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1436   -0.0623   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4523   -0.8245   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    4.0772   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -1.2614   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794   -0.4661    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2856    0.6222    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145   -1.0702    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5688   -0.3365    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHOLNRLADUSQLD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)

> <INCHI_KEY>
XHOLNRLADUSQLD-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN5O3

> <MOLECULAR_WEIGHT>
451.91

> <EXACT_MASS>
451.1411173

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.615095848414754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.028056961251335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.353612903741531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626963274283048

> <JCHEM_PKA_STRONGEST_BASIC>
10.910994095932043

> <JCHEM_POLAR_SURFACE_AREA>
107.41000000000001

> <JCHEM_REFRACTIVITY>
138.29139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betrixaban

> <JCHEM_VEBER_RULE>
0

$$$$