2726
  -OEChem-10051719163D

 40 42  0     0  0  0  0  0  0999 V2000
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   -0.0573   -0.0750   -0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -2.2659    0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.3541   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -2.5090   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -2.3789    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.1236   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.8901   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.1264    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.9689    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.6413   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.8396   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.3244    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.9282    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -3.4755   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -2.0201    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837   -0.4370   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    1.7983   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.5448    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    2.8421   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -1.5192   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -1.4315   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -3.4516   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8416   -3.2449    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.4981    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.4085   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2848    2.0910    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9768   -3.4257   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.3848    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0891    0.7186    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    3.5901   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  2  0  0  0  0
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 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <FORMULA>
C17H19ClN2S

> <MOLECULAR_WEIGHT>
318.864

> <EXACT_MASS>
318.095747015

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650560137

> <JCHEM_AVERAGE_POLARIZABILITY>
35.100711144079824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.535000242333334

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976785801306

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.75630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$