4940
  -OEChem-10051719233D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.7019    2.6083    1.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    1.6091   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -0.1400   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -3.5875    0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.1644    0.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6219   -1.5645   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.7373    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.2597   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -2.0191    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    2.0207    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    1.4959    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.3864   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -0.5361   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -3.7685   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -4.3121    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    1.2561    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    2.8901    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.8910   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    2.5083    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -0.1363   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726    1.0771   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.8462   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797   -0.5436   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.8138   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -1.6900    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.6652   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.1338   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -2.2277    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -2.6589    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -0.9892    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.5761   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.4624   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -3.1203   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -3.6264   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -4.7962   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -5.3825    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -4.0825   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -4.2511    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    3.8769    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    2.8406    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131    3.2053    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -0.7690   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    1.3932   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.3026   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.6242   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -0.7562   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -1.8123   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -0.0817   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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 10  2  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 13 20  1  0  0  0  0
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 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00777

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

> <INCHI_KEY>
UVOIBTBFPOZKGP-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880565443507904

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61994442817261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.762646410391067

> <JCHEM_PKA_STRONGEST_BASIC>
8.917651797989683

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$