5288604
  -OEChem-10051720043D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.3608    0.5552    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.3775   -1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.7195    0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -2.9226   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -0.4060    0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.1495   -0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.0760    0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3009   -0.0806    0.5591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2197    0.9914   -0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8810    1.7413   -0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7174    0.8518   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -2.2247   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.9164    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.0582    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.0401   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.2869   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.1100    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -1.3828   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.0141    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -0.2324   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.4912    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -0.6299    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    1.7105   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    2.2566   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -2.9325   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.8926   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -1.8952    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.1510    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.1124   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    3.3486    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -3.2694    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -2.2026   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.0923    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -2.3529   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    1.9097    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -0.3069   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)N2C=C(N=C2[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1

> <INCHI_KEY>
DLVNFMROYKHANV-FVCCEPFGSA-N

> <FORMULA>
C14H16N2O4

> <MOLECULAR_WEIGHT>
276.2878

> <EXACT_MASS>
276.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001573085681302721

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66479051866623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4332292506666669

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.423130461158983

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.291989100837844

> <JCHEM_PKA_STRONGEST_BASIC>
4.199000054263236

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
70.48039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$