117764188
  -OEChem-05032211453D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.7738    1.4523    1.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.9045   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.6347   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.3599    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.0023   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -0.2494    0.8440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.8307    0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9912    1.2338    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.2482   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -0.6371    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    0.5861    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.6495   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.4617   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -3.1258    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814    2.0040   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    0.4264    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.4542    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.6288   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.5538    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.4708   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.5621   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -1.6850    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    1.9691    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -2.6974   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.1044    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -2.2395   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -3.4259   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -3.0207    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -3.9497    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658    2.7596   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    2.5256   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776    1.3730   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641    1.1024    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587   -0.2008    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.2218   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    0.4615    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.4672   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    2.4000    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.4654   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    2.4705   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 40  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  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 25  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 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3/c1-9(2)18-14(20)8-13(17-15(18)21)16-10(3)11-4-6-12(19)7-5-11/h4-10,16,19H,1-3H3,(H,17,21)/t10-/m0/s1

> <INCHI_KEY>
DTYSXMSIXPIKMV-JTQLQIEISA-N

> <FORMULA>
C15H19N3O3

> <MOLECULAR_WEIGHT>
289.335

> <EXACT_MASS>
289.142641484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036552318706038725

> <JCHEM_AVERAGE_POLARIZABILITY>
31.000584001608278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.9106319153333338

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.725309672273914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.459981261533503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.362429139224922

> <JCHEM_POLAR_SURFACE_AREA>
81.67

> <JCHEM_REFRACTIVITY>
88.7563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1R)-1-(4-hydroxyphenyl)ethyl]amino}-3-isopropyl-1H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$