118873253
  -OEChem-12152013033D

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    3.3253    0.2510   -2.1806 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1644    3.7158   -0.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7891    0.1277    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1839    2.5911   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    3.6652   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9275    0.4425    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9223   -1.7072    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.7436   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6280    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.4855    2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1292   -1.9027    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(N)CCN(CC1)C1=CC=CN=C1NC(=O)C1=C(N)N=CC(=N1)C1=C(C=CC=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)

> <INCHI_KEY>
XXJXHXJWQSCNPX-UHFFFAOYSA-N

> <FORMULA>
C22H23F3N8O

> <MOLECULAR_WEIGHT>
472.476

> <EXACT_MASS>
472.194691882

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996078852249344

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8598887759232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.4868531633333344

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.448426825473344

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.225093468693856

> <JCHEM_PKA_STRONGEST_BASIC>
10.269432851680476

> <JCHEM_POLAR_SURFACE_AREA>
135.94

> <JCHEM_REFRACTIVITY>
122.7338

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$