11295
  -OEChem-10051720243D

 50 52  0     0  0  0  0  0  0999 V2000
    5.0269   -1.6807    0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -2.4830    0.0374 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.7483   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.1100   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.0474    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    2.2203   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.0743    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403   -1.7224    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -0.1639    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.1875   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.5325    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -1.4941    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.7629    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.7866   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.2431    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -2.3056    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.8674   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    2.8910    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    4.2485   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    4.2720    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -1.4215    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -2.5816   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -3.9633    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505   -1.9228    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    4.9507   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.0716    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0343   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.6025   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.9761    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.9848    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -1.0055   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    0.2315    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -3.3764    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    2.3308   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    2.3729    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    4.7770   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    4.8189    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.3624    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -2.0257    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -1.6721    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -3.2569   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -2.0207   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -3.2141   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -4.4212    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -4.2847   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -4.2680    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836   -2.7340    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -1.3190    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -1.3375   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    6.0261   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1

> <INCHI_KEY>
VFCNQNZNPKRXIT-UHFFFAOYSA-N

> <FORMULA>
C23H25N2

> <MOLECULAR_WEIGHT>
329.458

> <EXACT_MASS>
329.20177381

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0032759682993642

> <JCHEM_AVERAGE_POLARIZABILITY>
39.526241329206414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.2874672701949212

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.516764761036301

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
131.5753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$