9817372
  -OEChem-10051721173D

 38 39  0     1  0  0  0  0  0999 V2000
    0.9803   -1.5697   -1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -2.4485    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -0.5209    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    1.1662   -0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    0.9100   -1.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.0221    0.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9338    0.2948    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    0.3182    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.0382   -0.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9623    0.5387    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.4705   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -0.5389    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.8116    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.3503    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    0.9469   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    2.0173   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.3194    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606   -1.4208    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    1.1355   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -1.2153   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    0.0603   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.6142   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    1.3421    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -0.3079    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.4645    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    1.2279    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.0031   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -1.5317    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    2.6541    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    3.0229   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.7617   -2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    1.8874   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -2.4265    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    2.1239   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -2.0519   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -2.5043   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8145    0.2196   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337   -0.3600    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1

> <INCHI_KEY>
YDWIUFASTTZKNI-UONOGXRCSA-N

> <FORMULA>
C16H17NO4

> <MOLECULAR_WEIGHT>
287.3105

> <EXACT_MASS>
287.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991421524500438

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0004882894951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-amino-4-[(naphthalen-2-yl)methyl]pentanedioic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.14405649042966323

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.583595041181056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.188320730429349

> <JCHEM_PKA_STRONGEST_BASIC>
9.527787380588494

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
77.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$