4744
  -OEChem-10051722513D

 49 52  0     0  0  0  0  0  0999 V2000
    4.5311    0.3128   -0.2560 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.5596    0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    0.3205   -0.5248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.0533    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.6616   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.8081    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.4706    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.5694   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -0.8996    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.3048    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.2281    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    0.2298   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.2730    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -1.2254    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.5630   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -1.1828   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    2.3533    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.4742    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    2.8791   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -2.3467   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    3.6587    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -3.6269   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    3.9225   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -3.5637   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.8105   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.5497    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -0.0171    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -1.7559    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.3601    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.3915    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.5170   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288   -0.2216   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -1.7849   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -1.0385    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.5915   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.1278   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.1235    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    0.5854    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9929    0.0894   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890   -0.5978   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2008    1.1601   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    2.2369    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.6098    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    3.1058   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -2.3170   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    4.4668    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -4.5724   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    4.9354   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -4.4568   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
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 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3

> <INCHI_KEY>
WEYVCQFUGFRXOM-UHFFFAOYSA-N

> <FORMULA>
C20H25N3S

> <MOLECULAR_WEIGHT>
339.5

> <EXACT_MASS>
339.176918991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53374118104756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.778075145

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.405447802391311

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
105.00159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perazine

> <JCHEM_VEBER_RULE>
1

$$$$