17754134
  -OEChem-10051719393D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.3286   -0.8679   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -2.4246   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    0.1050    0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -0.5629    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -1.6613    0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.4749    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.9930    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    0.5209    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.8623   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.0768   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7559   -0.3790    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    0.0640   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.3168    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.7524   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.2896   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.3936   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.8560   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -1.2526   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -2.1714    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -2.5203    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -0.3183    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    1.2657    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    0.7052   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    3.0016    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    3.7924   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    3.3204   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.7414   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -0.5518   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -0.8352   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091    0.1937    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -2.8956    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -3.5344    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.6334   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=C2C=CC3=C(N=CC=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1

> <INCHI_KEY>
LODBCIBKOKOGNL-LBPRGKRZSA-N

> <FORMULA>
C15H13N3O2

> <MOLECULAR_WEIGHT>
267.2826

> <EXACT_MASS>
267.100776675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0022221934548253323

> <JCHEM_AVERAGE_POLARIZABILITY>
27.503981570353524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.8426888327193647

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.142228575890844

> <JCHEM_PKA_STRONGEST_BASIC>
9.275202205277013

> <JCHEM_POLAR_SURFACE_AREA>
89.1

> <JCHEM_REFRACTIVITY>
72.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$