24352
  -OEChem-12231912243D

 48 50  0     0  0  0  0  0  0999 V2000
    2.2975   -2.8710    0.1291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -2.5050   -0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.0504    0.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    4.4057   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.1765    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    2.1768    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.0931    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.0736    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    3.5147    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -2.4112    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2905   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.8587    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -1.8842   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.1114    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -3.4402   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -3.1770   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659   -1.3074   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    1.0891   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    3.7484   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    5.6481    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.1217   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -1.5982   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.1630    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -0.0256    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.9617    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.6313    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.6987   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090    2.3807   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    3.9910    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    3.3222    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.1345    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    2.0961    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -4.4607   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -3.9960   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -2.2476   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    2.0206   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    4.4750   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    3.2867   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    3.0014   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    6.1540    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    5.4739    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    6.3449   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.1447   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    0.1552    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    0.4937   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -0.6564    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047    1.0122    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.3254   -0.9535 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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3

> <INCHI_KEY>
ZQTVCQIJTREKSP-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.49

> <EXACT_MASS>
340.160934575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922881067456499

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49644876277482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.189138931666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.76287943792935

> <JCHEM_PKA_STRONGEST_BASIC>
9.109476776635578

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.98120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$