405012
  -OEChem-10051722533D

 30 31  0     1  0  0  0  0  0999 V2000
    2.1805    0.7602    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    0.9254    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    1.6748   -0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.7428   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.0138   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.7289   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -0.5483   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.5150   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    1.3821   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.9924    0.0592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4619   -1.8638   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    0.3279    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    3.0160   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -2.0662    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -0.9857    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.3129    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.1690   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.6867   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.1658   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -1.5660    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7174   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    1.1647    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    3.1796    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    3.7410   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    3.1057   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -3.0786    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.1659    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -2.6272   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.9841    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    1.6109    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C[C@@H](N)C(O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
ZADWXFSZEAPBJS-SNVBAGLBSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.256

> <EXACT_MASS>
218.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.370317544400997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.8616843853371201

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5847882143776375

> <JCHEM_PKA_STRONGEST_BASIC>
9.393174267259962

> <JCHEM_POLAR_SURFACE_AREA>
68.25

> <JCHEM_REFRACTIVITY>
61.09950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$