19392
  -OEChem-12231912183D

 48 50  0     1  0  0  0  0  0999 V2000
    2.6505    0.8422   -1.4402 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.0062    0.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -0.7216    1.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -0.7218   -1.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.2264    0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7080   -0.4858    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -0.9319   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.9649    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.3885    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.0489    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -2.1683    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.6883   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.8983   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -2.2181    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.3289    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.4790   -3.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    0.7023   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.6398   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    3.2829   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -3.1580    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    3.7043    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.8698   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    4.1817    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.8467    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.0390    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -1.5508    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -0.5328   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.9989   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.0386    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.4031    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.2275    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.4948    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -2.5252    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.7450    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -2.5037    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    2.0276    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -2.5503   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -1.1617   -3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -1.3622   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.1676   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    1.2594   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.8445   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -1.4311   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.6768   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -4.1074    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    4.3981    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -3.5957   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    5.2490   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3

> <INCHI_KEY>
YZQNFFLGIYEXMM-UHFFFAOYSA-N

> <FORMULA>
C19H25N3S

> <MOLECULAR_WEIGHT>
327.49

> <EXACT_MASS>
327.176918991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9809625383715849

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00178347112049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(dimethylamino)-3-(10H-phenothiazin-10-yl)propan-2-yl]dimethylamine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.949407419333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.65231913757292

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
101.77539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 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

$$$$