7000164
  -OEChem-02112018153D

 26 27  0     1  0  0  0  0  0999 V2000
    3.4884   -1.0605   -0.1699 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.5667    1.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    1.8752   -0.3944 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.9331   -0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.8328    0.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    0.6376   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.1806   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    0.9306    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1417    0.2984   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.5568   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.8189   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    1.5592   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.3618    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    1.6026    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    0.4075    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1369   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    1.5885   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.4725    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -2.3039   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    2.1227    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    2.7517   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.4639   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.8860   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    2.4753   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    2.5528    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.4229    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04206

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CNC2=NC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
SNLOIIPRZGMRAB-QMMMGPOBSA-N

> <FORMULA>
C10H11N3O2

> <MOLECULAR_WEIGHT>
205.2132

> <EXACT_MASS>
205.085126611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9846445041919076

> <JCHEM_AVERAGE_POLARIZABILITY>
20.361629880801658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.936812666837058

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.372360756133782

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2519455790093583

> <JCHEM_PKA_STRONGEST_BASIC>
9.383577991468098

> <JCHEM_POLAR_SURFACE_AREA>
91.99999999999999

> <JCHEM_REFRACTIVITY>
53.998500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$