83997
  -OEChem-03112011243D

 31 31  0     1  0  0  0  0  0999 V2000
    2.1339    1.2925   -1.4326 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.1666   -0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -1.2980   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -1.6523   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.0157    2.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    0.3530    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.0462    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0709    1.2837    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    1.0109   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.5727    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -0.1084   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.9126    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.3279   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.6929    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.2205    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -0.7052    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070   -0.5776    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.2231    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.1202    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    1.4716   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.8201   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    2.7963    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -1.2163   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    2.4039    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.8632    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    0.7603    2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    1.0548    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.6101    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636   -1.4026    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.3677    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -2.9033   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(SC[C@H](N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
ZOZXXYPCOKGXOE-JTQLQIEISA-N

> <FORMULA>
C11H14N2O3S

> <MOLECULAR_WEIGHT>
254.305

> <EXACT_MASS>
254.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008128270126272596

> <JCHEM_AVERAGE_POLARIZABILITY>
26.15707199369264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.7900249427830122

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.387071062411668

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9297086659424654

> <JCHEM_PKA_STRONGEST_BASIC>
9.086004307778353

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
67.6628

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$