18104
  -OEChem-10051719283D

 61 64  0     0  0  0  0  0  0999 V2000
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    6.3179   -2.0361    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -0.5268    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01038

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3

> <INCHI_KEY>
XZSMZRXAEFNJCU-UHFFFAOYSA-N

> <FORMULA>
C24H31N3O2S

> <MOLECULAR_WEIGHT>
425.59

> <EXACT_MASS>
425.213698424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.224111231309145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)propan-1-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.3461564986666668

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.680092498664305

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.556012646634006

> <JCHEM_PKA_STRONGEST_BASIC>
7.666166146203319

> <JCHEM_POLAR_SURFACE_AREA>
47.019999999999996

> <JCHEM_REFRACTIVITY>
126.3236

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carphenazine

> <JCHEM_VEBER_RULE>
0

$$$$