099
  Mrv0541 02241213012D          

 30 32  0  0  0  0            999 V2000
    2.8281   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9455   -0.6894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7670   -1.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    3.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 15  1  6  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 29  1  1  0  0  0
 20 22  1  6  0  0  0
 20 30  1  1  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06837

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(=O)NO)(CC1=CC(O)=CC=C1)C(=O)N[C@@]1([H])C2=C(C[C@@]1([H])O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1

> <INCHI_KEY>
VXDKQRWTOJFQKH-BJZITVGISA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.3991

> <EXACT_MASS>
370.152871824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019225373608462607

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08422429012896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.2197134896666668

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.568195091555689

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794527773053664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3698265085064618

> <JCHEM_POLAR_SURFACE_AREA>
118.88999999999999

> <JCHEM_REFRACTIVITY>
98.64899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

$$$$