Mrv0541 05041402062D          

 21 21  0  0  1  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  6  0  0  0
 10 13  1  1  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
  8 17  1  6  0  0  0
 18 11  2  0  0  0  0
 12 19  1  1  0  0  0
  8 20  1  6  0  0  0
 10 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02488

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)[C@@]1(O)N=C(CC(C)C)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1

> <INCHI_KEY>
WOCXRZLDLXIZRL-UBHAPETDSA-N

> <FORMULA>
C12H21N3O4

> <MOLECULAR_WEIGHT>
271.3128

> <EXACT_MASS>
271.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.765129749288905

> <JCHEM_AVERAGE_POLARIZABILITY>
27.608975835142747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.544035348999999

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.827399127057268

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.089408153705971

> <JCHEM_PKA_STRONGEST_BASIC>
7.514969041041198

> <JCHEM_POLAR_SURFACE_AREA>
116.22000000000001

> <JCHEM_REFRACTIVITY>
68.9443

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02488

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly)

$$$$