17754204
  -OEChem-10051723573D

 28 29  0     1  0  0  0  0  0999 V2000
    0.2002    3.2618    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -0.9779    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -2.1971    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    1.8319    0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    0.0623   -0.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.8971   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    0.7027   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.0847   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.2334    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9846    0.5276    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    2.0647    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.4397   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.1498    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -2.1301   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.1090    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4932    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -0.0243   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.6418   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    0.9698    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    2.5168    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.9523   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    0.3452    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -3.1750   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -2.0484    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.1493    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    0.9402   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    3.8437    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.8485    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03679

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=C(O)NC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
VAUYGGXCASQWHK-QMMMGPOBSA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.044113641822323246

> <JCHEM_AVERAGE_POLARIZABILITY>
22.114125440620445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.299836612892686

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.024779485290585

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.202565154615544

> <JCHEM_PKA_STRONGEST_BASIC>
8.639799311407668

> <JCHEM_POLAR_SURFACE_AREA>
99.34000000000002

> <JCHEM_REFRACTIVITY>
57.43699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$