135413558
  -OEChem-12152013133D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.0481   -1.9226   -0.8027 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.3892   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.5984   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.0386    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.2569   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    0.2069    0.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -0.2192    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6826    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.0003    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.5634    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.6973   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.3308    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.9589    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -1.4228   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    1.1563    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.2253   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    0.0644   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -2.3569    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -1.9354   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.5414    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -0.3413    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.0609    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -2.4443   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.1611    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.0800   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    0.9763   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    2.8454    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    1.2085    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@]1(CSC(=N1)C1=CC=C(O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1

> <INCHI_KEY>
OEUUFNIKLCFNLN-LLVKDONJSA-N

> <FORMULA>
C11H11NO4S

> <MOLECULAR_WEIGHT>
253.27

> <EXACT_MASS>
253.040879012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0062694302496973

> <JCHEM_AVERAGE_POLARIZABILITY>
24.52201854890608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-(2,4-dihydroxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.5020543369999997

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.192662917127052

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.16667737012885

> <JCHEM_PKA_STRONGEST_BASIC>
0.4939131418016721

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
64.072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$