6914614
  -OEChem-10051720583D

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    6.7861   -1.3096   -0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8257   -0.7376    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.0933   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -3.4965    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    2.1559    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9337    0.4290   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.5693   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    1.8077    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.1626   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.6361   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.5360   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    0.0200   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.0548   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1

> <INCHI_KEY>
DQIXTEDFNFZMCM-SFHVURJKSA-N

> <FORMULA>
C24H21N5O

> <MOLECULAR_WEIGHT>
395.4564

> <EXACT_MASS>
395.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958685393000654

> <JCHEM_AVERAGE_POLARIZABILITY>
43.626893267447095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-3-{[2-(pyridin-4-yl)-1,7-naphthyridin-5-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9456396160000002

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.107720192516574

> <JCHEM_PKA_STRONGEST_BASIC>
9.235372552183447

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
114.967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$