11633167
  -OEChem-10051721123D

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    4.1575   -0.5391   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6425    2.7639    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7682   -0.5392   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1506    1.0876   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5112    0.8150   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    2.9294    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658    1.7483   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4300   -1.3169   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6761   -2.8928   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.0979   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

> <INCHI_KEY>
KMBPJSHPAXOXBT-UHFFFAOYSA-N

> <FORMULA>
C26H23N5O

> <MOLECULAR_WEIGHT>
421.4937

> <EXACT_MASS>
421.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9276138976379845

> <JCHEM_AVERAGE_POLARIZABILITY>
47.194005017202954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[5-(1H-indol-6-yl)-2-[(pyridin-2-yl)methoxy]phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8949448796666672

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.296070087586386

> <JCHEM_PKA_STRONGEST_BASIC>
7.104052302269503

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
128.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$