46936829
  -OEChem-10051720253D

 63 65  0     1  0  0  0  0  0999 V2000
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    3.8088    3.0658    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.6646    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.6522   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    1.9849   -0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.2410   -1.5668 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.0361   -1.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -0.9790   -0.7763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.6158    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -4.2899   -1.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    2.7461    0.0606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0378    4.2518    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    2.4415   -0.4964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1085    4.8573   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    4.5303    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -2.0267    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4490   -0.9699    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4172   -1.7968    2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -2.2426    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -3.4105    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    0.4224   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.3810   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -1.9169   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -0.3500    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.3354   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -3.5582   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    0.2421    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685    0.0338   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7009    1.0098   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    1.6020    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1461    4.1115    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    4.8192   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    5.9160   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    4.3613   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.8785    2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.6823    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.6296    3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -2.4925    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -1.3331    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -3.0562    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -3.3532    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -3.7145   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -4.1998    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.7484    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03925

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@@H](NC(=O)CN1C(=O)C(N)=CN=C1C1=CC=CC=C1)[C@@H](O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1

> <INCHI_KEY>
HMPQTEPEMQZWQH-QZTJIDSGSA-N

> <FORMULA>
C23H30N6O4

> <MOLECULAR_WEIGHT>
454.5221

> <EXACT_MASS>
454.232853478

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001044355272751046

> <JCHEM_AVERAGE_POLARIZABILITY>
46.772526315598626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-amino-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1070830256666655

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.827007999527165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.104907763803935

> <JCHEM_PKA_STRONGEST_BASIC>
3.0504517312183763

> <JCHEM_POLAR_SURFACE_AREA>
146.94

> <JCHEM_REFRACTIVITY>
123.80560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$