71195
  -OEChem-10061700313D

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   -2.4365   -3.4821    0.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    0.1379   -0.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9975   -0.9331    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.2040   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    1.4599   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.1219   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    1.0973    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -2.2079    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    2.4396    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.7024   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.6951   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.0916    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.6213    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.6989   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.8732   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.2020    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    3.8391   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -4.5219    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -3.8778   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -1.5282   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -1.8795    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2199   -2.2993   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(SC3=CC=CC=C3C2(O)CCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3

> <INCHI_KEY>
LAYVFLWAVIGDLK-UHFFFAOYSA-N

> <FORMULA>
C19H23NO2S

> <MOLECULAR_WEIGHT>
329.46

> <EXACT_MASS>
329.144950159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61631724654636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[3-(dimethylamino)propyl]-2-methoxy-9H-thioxanthen-9-ol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.4289846586666664

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07905921985153

> <JCHEM_PKA_STRONGEST_BASIC>
9.48487055699024

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
97.86570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meprotixol

> <JCHEM_VEBER_RULE>
1

$$$$