IP7
  Mrv0541 02241213472D          

 32 36  0  0  0  0            999 V2000
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    1.5276   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3855   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0287    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7592    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07994

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$