6918726
  -OEChem-12031910163D

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   -0.2176   -1.1245   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    3.5280    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.2984   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -2.5294    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.2298    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.4734    0.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -0.6808   -0.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691   -0.3853    0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.1022   -1.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0368    0.7227   -1.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8401   -0.1470    0.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8499    1.4551    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2234    1.0396   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    2.9653    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.1280   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    0.9424    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.0675   -0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9519   -1.4694    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -1.6100    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    0.9598    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -0.5936    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -2.1257    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -0.3592    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    1.3700   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -1.0649    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.2298    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.2416   -3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4062    2.0039   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    3.2684   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    3.3921   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -0.9431   -2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.8570   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.8812    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -2.4683    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    3.1397    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7065   -0.2610    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.2879    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.0446    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.3117    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.8238    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -2.6610    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    0.1138   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -0.3699   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    0.4621    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8771   -1.2629    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1

> <INCHI_KEY>
TVRCRTJYMVTEFS-ICGCPXGVSA-N

> <FORMULA>
C15H24N4O6

> <MOLECULAR_WEIGHT>
356.379

> <EXACT_MASS>
356.169584509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.023482077469744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.543685584666667

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.594093673719328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.593217172359266

> <JCHEM_PKA_STRONGEST_BASIC>
7.477743913894115

> <JCHEM_POLAR_SURFACE_AREA>
160.70000000000002

> <JCHEM_REFRACTIVITY>
85.18369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$