6762
  -OEChem-10061700253D

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   -8.1835    0.8582    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2091   -0.7530   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3656   -2.1107    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    3.5668   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -0.6175   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7682   -1.9609    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4369   -3.3574    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -0.6245    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.9686    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488   -1.6728   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3

> <INCHI_KEY>
AIUHRQHVWSUTGJ-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN3O2S

> <MOLECULAR_WEIGHT>
446.01

> <EXACT_MASS>
445.159076

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23231156821052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.133143219666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.501661538298876

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
125.25019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiopropazate

> <JCHEM_VEBER_RULE>
1

$$$$