2536
  -OEChem-01012010263D

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    8.0836   -0.4047    0.5275 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -0.7424   -1.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4274    1.2515   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    1.5592    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.2197    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.1277   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    1.4354    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5468   -0.6717    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.2614    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -0.2845   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.2103    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.9102    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.4809    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -0.3570    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    0.8624    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -1.5287    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6499   -2.7309    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3632   -0.9874   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -0.5861   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13729

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)

> <INCHI_KEY>
XASIMHXSUQUHLV-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O5

> <MOLECULAR_WEIGHT>
398.4125

> <EXACT_MASS>
398.159019834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9718101129738015

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91956955155112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.510709413666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.543584979653467

> <JCHEM_PKA_STRONGEST_BASIC>
8.53748808272387

> <JCHEM_POLAR_SURFACE_AREA>
134.81

> <JCHEM_REFRACTIVITY>
117.77159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$