3372
  -OEChem-10051719193D

 56 59  0     0  0  0  0  0  0999 V2000
    4.7264   -1.7160    0.3908 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    4.8643    0.6196 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    4.3454   -1.1054 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    4.1006    0.8983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0801    0.5687    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.2513   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -0.2312    0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.9366   -0.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.8789    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    0.5904   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -0.5684    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    0.8997   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.0472   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -0.3403   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417    0.0657    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.6132   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9791    0.3012    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.1393   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.2910   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.0888    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -2.7600    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4761   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.2196   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    2.5354    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.9812    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -4.1026    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    2.2880    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.5518    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -4.9944    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    3.9326    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -1.7967   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.0779    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    1.4766   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.2281   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714    0.2513    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -1.4538    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    1.8157   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    1.1028   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.8987   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    0.8168   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.5037   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -1.1870   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -0.7767    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.9345    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.4266   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.2418   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928    1.1731   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2174   -0.5791   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.7401   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -2.9659   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    0.8066    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903   -4.4685    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.0943    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8601    0.6981    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -5.2412   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -6.0292    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 54  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <FORMULA>
C22H26F3N3OS

> <MOLECULAR_WEIGHT>
437.522

> <EXACT_MASS>
437.174867774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8662797517690142

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91856261417957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097818121176

> <JCHEM_PKA_STRONGEST_BASIC>
7.811428251633431

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.26760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$