46937056
  -OEChem-10051720573D

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    3.5541    1.6430   -0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0191    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9282   -3.8589    0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    2.1627    1.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5945    3.1586   -0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2666    3.4795    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    1.2458    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    2.9853   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    3.4728    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -0.8983    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    2.2510    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.7767   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.8236    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.2701   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -1.4801    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.6342   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    0.4302    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.2913   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2332   -2.1391    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -1.4954   -1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3480   -2.9534    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -4.6220    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -4.2199    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1116    3.1612    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8780   -1.5325    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(Cl)CN=C(NCCC2=NC=CC=C2)[C@]([H])(O)N1CC(=O)NCC1=CSC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1

> <INCHI_KEY>
SOBGXPPOYFFGTK-UGKGYDQZSA-N

> <FORMULA>
C22H23Cl2N5O2S

> <MOLECULAR_WEIGHT>
492.421

> <EXACT_MASS>
491.094951109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8551231552261861

> <JCHEM_AVERAGE_POLARIZABILITY>
49.747359295820004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.726137930666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.740982631176045

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192318410071978

> <JCHEM_PKA_STRONGEST_BASIC>
7.763858710243635

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
125.73619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$