447482
  -OEChem-07102017273D

 44 46  0     0  0  0  0  0  0999 V2000
    4.3281   -0.3664    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.3129    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    1.0799   -0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.5934    0.9739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -1.0310   -0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787    0.8400   -1.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -1.2840   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -0.0164   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    0.4484    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    0.9127    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.4006   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -0.6392    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    0.4920    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    0.0221    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -2.1370   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703   -0.9238   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    0.6005   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.2746    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -1.5431    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -0.3084   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.8533    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -1.3618    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.7445    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -0.1511   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793   -1.8878    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    0.5763    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    0.5707   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    1.8927   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -1.5811   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -2.4610   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -3.0371   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -0.3439   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   -0.3291   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -1.8270   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    1.4285   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0007    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.3645    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.2681    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -2.0809    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8059   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.7647    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2162   -0.9048   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.8159    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    0.7830   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
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  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)COC1=CC=CC(C2=NC3=C(N2)C=CC(=C3)C(N)=[NH2+])=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

> <INCHI_KEY>
HSHVHNIOQTZSOQ-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O2

> <MOLECULAR_WEIGHT>
324.377

> <EXACT_MASS>
324.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9951469260157212

> <JCHEM_AVERAGE_POLARIZABILITY>
36.515351470513195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.604099536035068

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636574705220038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.155354382814682

> <JCHEM_PKA_STRONGEST_BASIC>
10.598513139637141

> <JCHEM_POLAR_SURFACE_AREA>
112.58

> <JCHEM_REFRACTIVITY>
125.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$