448513
  -OEChem-10051719583D

 21 21  0     0  0  0  0  0  0999 V2000
    3.7426    0.0145   -0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.1718   -0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -1.1638   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.0029    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.0086    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    1.2080    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.2079    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    1.2022    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.2137    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    0.0097    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -0.0151   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.1576    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -2.1531    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.1665    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -2.1744    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    0.8996    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.8684    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    1.1467   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.0930   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.7976   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.9624   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)

> <INCHI_KEY>
WHMKAFNJMLEDSN-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999662644680761

> <JCHEM_AVERAGE_POLARIZABILITY>
15.947111708871073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.12636452299999992

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.966300993399006

> <JCHEM_PKA_STRONGEST_BASIC>
11.472034914505114

> <JCHEM_POLAR_SURFACE_AREA>
70.10000000000001

> <JCHEM_REFRACTIVITY>
54.546400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$