17182
  -OEChem-10061700303D

 63 66  0     1  0  0  0  0  0999 V2000
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   -0.2769   -0.3786   -1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6768    0.0914   -0.5355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.6774   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -1.3002   -2.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2141    0.0865    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -2.0279   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    0.7488    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.9305    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    1.4653   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9449    1.8803    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -2.1510    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.4782   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -1.7665    2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    3.2447    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -3.1535    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    3.8330   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676    0.4342    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -2.9621    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    4.2165    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855   -0.5354   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0521   -2.1904    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -0.9971    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.5301   -2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.6840   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    0.7019    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -0.8524    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.3264   -4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -2.7900   -3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -2.5306   -3.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    0.9277    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2886    2.2715   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

> <INCHI_KEY>
MSYUMPGNGDNTIQ-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O2S

> <MOLECULAR_WEIGHT>
427.61

> <EXACT_MASS>
427.229348489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06486983076219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.520321184000001

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1212277153809

> <JCHEM_PKA_STRONGEST_BASIC>
7.866312453687412

> <JCHEM_POLAR_SURFACE_AREA>
39.18000000000001

> <JCHEM_REFRACTIVITY>
126.75379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dixyrazine

> <JCHEM_VEBER_RULE>
1

$$$$