5566
  -OEChem-10051719243D

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    4.7939    0.6130   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0732    0.8131    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.4707    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3484   -1.4628   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -3.7207   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -0.5259   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.7074    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -3.7602    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    1.4426    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9729    0.0183   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
ZEWQUBUPAILYHI-UHFFFAOYSA-N

> <FORMULA>
C21H24F3N3S

> <MOLECULAR_WEIGHT>
407.496

> <EXACT_MASS>
407.164303088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9070181386560996

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94441396407669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.655923626666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.989157008062279

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
110.97530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$