117761559
  -OEChem-05032211463D

 40 41  0     1  0  0  0  0  0999 V2000
    4.5759   -0.3320   -1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.5978   -1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -1.1164    1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.3208    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -1.7988    0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.0813   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    1.1107    0.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2684   -1.4896   -0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0168   -1.1275    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.2412   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    0.6808   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.7460    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2676   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.7723    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.4683    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -2.7155   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.6100   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -0.0190    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    1.7364   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    1.1072    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    1.9848    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.9029   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -1.2947   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -2.5399    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    0.8626   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -0.5646    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    2.4895    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    2.3244    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.0673    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.1717   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.2883    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -3.0055    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -2.5203   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.5743   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    0.4268   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3660   -0.8513   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    2.8611    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
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 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CO)N1C(=O)NC(N[C@@H](C)C2=CC=CC=C2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3/c1-10(9-19)18-14(20)8-13(17-15(18)21)16-11(2)12-6-4-3-5-7-12/h3-8,10-11,16,19H,9H2,1-2H3,(H,17,21)/t10-,11-/m0/s1

> <INCHI_KEY>
QQOXVNWDVSICFT-QWRGUYRKSA-N

> <FORMULA>
C15H19N3O3

> <MOLECULAR_WEIGHT>
289.335

> <EXACT_MASS>
289.142641484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002105179627405836

> <JCHEM_AVERAGE_POLARIZABILITY>
30.81504250683668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-1-hydroxypropan-2-yl]-6-{[(1S)-1-phenylethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.1672872703333335

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.171489737489884

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.214492278318776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.763218091875408

> <JCHEM_POLAR_SURFACE_AREA>
81.67

> <JCHEM_REFRACTIVITY>
88.3191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-1-hydroxypropan-2-yl]-6-{[(1S)-1-phenylethyl]amino}-1H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$