5483
  -OEChem-01032017343D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.2092    1.8631    0.0564 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.0461    1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.3223    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -0.0848    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -0.3500   -0.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    0.1109   -0.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8661   -0.4894    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.6134    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.8575   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.1448    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    0.0614   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.1496   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -1.1067   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.7523   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.6737   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.5679    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.1950   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.2490   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.9564    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(S)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)

> <INCHI_KEY>
YTGJWQPHMWSCST-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.19

> <EXACT_MASS>
163.030314328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037378848135123

> <JCHEM_AVERAGE_POLARIZABILITY>
15.307082482612708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-sulfanylpropanamido)acetic acid

> <JCHEM_LOGP>
-0.5332992903333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.34778337094707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.86468456685411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159857268852209

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
37.770300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$