11957417
  -OEChem-10051721033D

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    3.4050    1.8692   -0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    0.4497   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9218   -2.1815    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -3.3282    0.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.8680   -0.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -1.3216    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -1.9177    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    1.2065    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0966   -2.0606    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.8747   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.7271    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.0010   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.3663    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.1761   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    2.2594    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.4628    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.5783   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -0.1378   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    1.7612    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    3.0227    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    2.4388   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -2.7287   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    3.9871    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    3.4031   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    4.1774   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    2.8888    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649    0.3184   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2586   -2.0170    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.1253    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1758    1.8635   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1

> <INCHI_KEY>
UHCHLTQBLNUYRT-GFCCVEGCSA-N

> <FORMULA>
C22H20ClN3O4S

> <MOLECULAR_WEIGHT>
457.93

> <EXACT_MASS>
457.08630454

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03486748075820892

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74533759634129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.342735173666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.937162722179277

> <JCHEM_PKA_STRONGEST_BASIC>
5.557835109910096

> <JCHEM_POLAR_SURFACE_AREA>
88.60000000000001

> <JCHEM_REFRACTIVITY>
128.31609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$