6541406
  -OEChem-10051719453D

 37 39  0     1  0  0  0  0  0999 V2000
    1.5925   -1.7863    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.8794   -0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -2.9742   -0.8974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    1.2971    1.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    2.8402   -0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -1.5454   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0497   -0.8090   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.6792   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.4174    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -0.6195   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.1685   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.0949    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.0997   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.8784    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.6184    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    1.6109   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    0.6917   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.1734    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    2.6161    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    0.9521   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    0.6936    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.1558   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.2243    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.9581   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.6469   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.1002   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -3.3465    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -3.1034   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -1.2738    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.8266    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    0.8836    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    1.4903   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    0.9016   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.0212    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    3.3555    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    1.3569   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378    0.8966    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

> <INCHI_KEY>
DKDILZBBFKZMRO-OAHLLOKOSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.3244

> <EXACT_MASS>
280.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1836546281065874

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4585073593768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0742233419999998

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.402219810587418

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.745213771563051

> <JCHEM_PKA_STRONGEST_BASIC>
8.01162261983542

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
82.7865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$