19371515
  -OEChem-10051721273D

 44 47  0     0  0  0  0  0  0999 V2000
    5.2295    1.8915    0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    2.4256    0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    0.3763    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    1.2950   -1.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.6452   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    2.1261   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    0.1448   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.1526   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    2.8984    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.9929    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.6149   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    0.5026   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -0.3695    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.8658    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -2.3790    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    3.2096    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    1.0936   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -2.2858   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -3.7671    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    1.6533   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -3.6554   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -4.3974    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.2326    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    2.5681   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.3378   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.1898   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.8503    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    2.8089    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    3.9608   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    0.6634    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.8143    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.0165    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.1719    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.3576    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -2.2019    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    2.8911    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    4.2700    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    3.1162    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.7937   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -4.3736    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    2.3001   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -4.1428   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -5.4659    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.6932    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3

> <INCHI_KEY>
MWTBKTRZPHJQLH-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.3895

> <EXACT_MASS>
307.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.853079827334069

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68058975775902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.1713893323333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.760764803885107

> <JCHEM_POLAR_SURFACE_AREA>
38.13

> <JCHEM_REFRACTIVITY>
102.87719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$