71823
  -OEChem-12231912213D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.4787    1.5924    1.3914 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.2268   -0.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.8696    0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -1.6146    0.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1588   -1.2533   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -2.6368   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    1.0630   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.5848   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.1205    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.9874    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.1761    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.4944   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    2.7703   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -1.6892   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    3.2682    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.6302    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -3.9053    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    3.6570    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -0.1792    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    3.1755   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -2.0349   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -1.2811   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    2.8420   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -0.6927    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.9398   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.2080   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -2.2875   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -3.5804   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.3775    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -2.3374    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -3.0359    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.8489   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -2.2922   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    3.9781    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -1.8394    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.9325    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -1.1255   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055   -4.8442   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -4.1207    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -3.6156   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    4.6509    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523    0.4014    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.6852   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    4.2523   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -2.8853   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -1.5446   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    3.3552    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    3.1528   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    1.7658   -0.0433 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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  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
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC2=C(SC3=CC=CC=C3N2CC(C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3

> <INCHI_KEY>
USKHCLAXJXCWMO-UHFFFAOYSA-N

> <FORMULA>
C20H26N2S

> <MOLECULAR_WEIGHT>
326.5

> <EXACT_MASS>
326.181670019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996224375003975

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63164901665739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-ethyl-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.368269179666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368309427491

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
103.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-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

$$$$