65750
  -OEChem-10061700203D

 46 48  0     0  0  0  0  0  0999 V2000
   -5.0454   -2.2629   -0.8542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    2.1742    1.3892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    0.0248   -0.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.6163    0.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -2.3187   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.1765   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.9991    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.0372   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.1754   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.6988   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -1.2606    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8969    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    2.2298    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -1.0063   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.3369   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -2.2974   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.1414    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    0.8352    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    3.3721    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.0599   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    2.4764   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1403    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    3.4935   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -3.2218   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.6078    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -1.4765   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -1.0602   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.8750    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -1.2034    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.6197    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -2.9376   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -2.1242    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.8809    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.7373   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.6247   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -1.3172   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.2842    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -3.0247   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6951    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.4740    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.2508    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    1.5493    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    4.1817    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    2.5703   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399   -0.1661    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    4.3811   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
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  9 15  2  0  0  0  0
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 11 17  1  0  0  0  0
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 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13382

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

> <INCHI_KEY>
DBOUGBAQLIXZLV-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2S

> <MOLECULAR_WEIGHT>
346.92

> <EXACT_MASS>
346.1270476

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.475220010847664

> <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]diethylamine

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.248616151666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.73760955062837

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
103.25349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorproethazine

> <JCHEM_VEBER_RULE>
1

$$$$