49846084
  -OEChem-06032018043D

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   -0.0195    1.4231    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0252   -0.0468   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    1.7696   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.9617   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.8547   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3551   -0.5109   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.8629    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -4.2629    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -4.7049    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    2.6621   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    1.3802    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.2795    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    3.2450    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0013   -0.2113   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0146   -0.4148   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8789   -1.2783   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1

> <INCHI_KEY>
XYLIQTKEYHWYGG-XUNGLMTJSA-N

> <FORMULA>
C21H24F2N6O3S

> <MOLECULAR_WEIGHT>
478.52

> <EXACT_MASS>
478.159866157

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9369648083968805

> <JCHEM_AVERAGE_POLARIZABILITY>
46.548620156952786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R)-4-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.3256433843333344

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.127283229377344

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.91640936078418

> <JCHEM_PKA_STRONGEST_BASIC>
1.1087408151672002

> <JCHEM_POLAR_SURFACE_AREA>
129.21

> <JCHEM_REFRACTIVITY>
131.08969999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R)-4-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$