65624
  -OEChem-10061700203D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.4191    1.7829    1.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.0979    0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.6935   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.8157   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.9753    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.0003   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.4245   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -0.9199   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    2.0314    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.7088   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.2371    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -1.3088   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.1635   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.3831    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    3.5117   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    4.1205    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500   -1.7959   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.4477    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -2.0101    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -1.1633   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -2.5693    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -1.7226    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.4256    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.9940    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.6299    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.1126   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -1.2240   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -0.0499   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -1.5215   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.7324   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    3.8780    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    4.0872   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    5.1696    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -2.5134   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -2.0978   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.8039   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -0.3830    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.7096    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -2.0180    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.1681    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.6188   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -3.1221    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -1.6111   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -2.8625    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
LCAAMXMULMCKLJ-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.397

> <EXACT_MASS>
307.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.342223334993236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.9116945093333344

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.054877348923917

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
93.63400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talastine

> <JCHEM_VEBER_RULE>
1

$$$$