141348660
  -OEChem-06242113323D

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    3.3158    0.2391   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6145   -2.2343    0.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   -1.6559    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678   -0.9751   -1.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0757    0.4696    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.4364    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.0939    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    2.8202    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    0.0866    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    2.9379    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    1.1120   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    2.4539   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -0.1001   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2667   -0.6121    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.0702   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -0.7837   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.9538    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -0.2715   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4095   -1.0300    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -1.1412   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3879   -0.3161   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586   -0.8742   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9085   -2.1114   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.6962    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.9533    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7303   -0.7597    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    0.4684   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -1.3469    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -0.1265   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N7O/c1-29-18-10-7-15(22(30)28-19-4-2-3-11-25-19)12-17(18)27-20(29)13-26-16-8-5-14(6-9-16)21(23)24/h2-12,26H,13H2,1H3,(H3,23,24)(H,25,28,30)

> <INCHI_KEY>
PCUHMXXHLDGABI-UHFFFAOYSA-N

> <FORMULA>
C22H21N7O

> <MOLECULAR_WEIGHT>
399.458

> <EXACT_MASS>
399.180758324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.931977642455045

> <JCHEM_AVERAGE_POLARIZABILITY>
43.794866465044336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9991626701974963

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.15826874847054

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279603214738922

> <JCHEM_PKA_STRONGEST_BASIC>
12.513515555531452

> <JCHEM_POLAR_SURFACE_AREA>
121.71

> <JCHEM_REFRACTIVITY>
129.3612

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 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

$$$$