447360
  -OEChem-10051721213D

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    7.5261   -1.4633   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.2905    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.1189    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.4558   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    2.0020    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.2504   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.1597    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.3308    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    0.3083   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.2231    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.5076    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724   -0.0233   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -1.1215    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -1.0264   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -0.9206   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

> <INCHI_KEY>
PLWVUIRWJVKSSD-XBXARRHUSA-N

> <FORMULA>
C18H17ClN4O3S2

> <MOLECULAR_WEIGHT>
436.936

> <EXACT_MASS>
436.043059517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9551685142804223

> <JCHEM_AVERAGE_POLARIZABILITY>
43.410894738897845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-({1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)piperazin-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.402943165666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.021566882572117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899626764596713

> <JCHEM_PKA_STRONGEST_BASIC>
8.328498144393603

> <JCHEM_POLAR_SURFACE_AREA>
86.37

> <JCHEM_REFRACTIVITY>
107.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$