69624070
  -OEChem-06242113343D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.5186   -2.1995   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847   -0.2500   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.2208    0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.9784    0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.0811   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -0.5394    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -0.1851   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    0.9530    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    0.0360    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.4261    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.0411    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    1.7738   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    2.5242    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.0399    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -0.2356   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    1.1462   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.0157   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -0.2423    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    0.1139   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -0.2100   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.3394    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.0168   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -0.8508   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -0.3124   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.0131    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.7328    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    2.8464   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.7109    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    2.5329   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    3.3001    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -2.1152    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    0.2467   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    1.7652   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.3478    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.2908   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.5157    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.1222   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4018   -2.6049   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964   -0.6482    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427   -0.6059    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -0.2854   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 38  1  0  0  0  0
  2 23  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  2  0  0  0  0
  7 41  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N5O2/c1-22-14-7-4-11(17(23)24)8-13(14)21-15(22)9-20-12-5-2-10(3-6-12)16(18)19/h2-8,20H,9H2,1H3,(H3,18,19)(H,23,24)

> <INCHI_KEY>
PLWQWQUVUDJPFA-UHFFFAOYSA-N

> <FORMULA>
C17H17N5O2

> <MOLECULAR_WEIGHT>
323.356

> <EXACT_MASS>
323.138224807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000571940537594795

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26446269627545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
-0.31331846050689866

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.158268746905605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8650707759627343

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156598406439

> <JCHEM_POLAR_SURFACE_AREA>
117.01999999999998

> <JCHEM_REFRACTIVITY>
102.9273

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$