10250490
  -OEChem-10051721153D

 43 45  0     0  0  0  0  0  0999 V2000
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    4.4200   -1.8741    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5240   -0.1190   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    2.7415   -0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    1.3362   -0.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5295    2.7588   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.3141    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.1464    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.5808    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.6183    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    1.6629   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.2022    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    2.0790    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2358    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    0.5692   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    0.7637   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -0.7211   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -1.6445    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    0.2038   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.9419   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -1.4920    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.8685    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012   -3.0387   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2726    0.7461   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040   -1.2267   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(S1)C(=O)NCCNC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

> <INCHI_KEY>
UCKHUNHXYMAFQM-UHFFFAOYSA-N

> <FORMULA>
C19H16ClN3O3S

> <MOLECULAR_WEIGHT>
401.867

> <EXACT_MASS>
401.06008979

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5531683990330887e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56807162010097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(5-chlorothiophen-2-yl)formamido]ethyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.531772029333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817057176746589

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.591799464377349

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7700014442166918

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
105.61339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$