446386
  -OEChem-10051720083D

 54 57  0     0  0  0  0  0  0999 V2000
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    4.8798   -0.3863    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.4428   -0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818    0.5563    0.8082 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    2.6115   -0.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -1.3967    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0247   -1.8001   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.3514    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.3303    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -1.1998    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.2328    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -1.3738   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.1007   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -3.6681   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    0.8835    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    1.5691    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -4.0335   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -0.5624   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236    1.5236    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.4527   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.0323    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    3.6309   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    0.8659    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    0.1845    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.6582   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010    1.1407    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    2.3269    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.1928    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -1.2852    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -3.2449    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.1342   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.2585   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -2.3878   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.3765   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3839    0.3585    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.7324    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -0.4820    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -5.0629   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -1.5698   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -0.4751   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

> <INCHI_KEY>
VZBQJKIOAOUYJL-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O3

> <MOLECULAR_WEIGHT>
404.4617

> <EXACT_MASS>
404.184840654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848806209332499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88277128062604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)[(pyridin-3-yl)methyl]amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5525814456666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.788321910353408

> <JCHEM_POLAR_SURFACE_AREA>
82.18

> <JCHEM_REFRACTIVITY>
114.23069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$