Mrv0541 05041401462D          

 26 27  0  0  1  0            999 V2000
   -2.7812   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -4.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3359   -3.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -3.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -3.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -2.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -3.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -1.0894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -5.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 12 17  1  1  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24  1  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 12 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03391

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)CCSC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1

> <INCHI_KEY>
NRAOUAPLRQEFMH-OEMOTLHWSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08879149597416487

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32909088375921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-1.5474814393171166

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.256764551012294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4822730327107823

> <JCHEM_PKA_STRONGEST_BASIC>
8.040402600751884

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
93.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03391

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chromophore (Met-Tyr-Gly)

$$$$