3457
  -OEChem-10051721093D

 50 51  0     0  0  0  0  0  0999 V2000
    1.6092    2.9131   -0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.0368    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    1.1017    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.7292    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.9581    1.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -0.1609   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.4385   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -2.4931   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.3807   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.1865   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.8990    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -2.9666   -2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -3.6574   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    0.3549    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.0944    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.4319    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    0.6269   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.6118    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    0.4471   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.1722    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.2739    2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    0.9176   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    4.2643   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    5.0839   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -2.1080   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.1146   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.4319   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.6117   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -2.1213   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -3.5570   -3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -3.3105    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -4.2929   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -4.3107   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.4659    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.1587    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.2517    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -0.7869    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    1.1079   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.3116    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -1.6319    3.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -2.1442    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.5697    3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    0.1177   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300    1.2232   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    1.7870   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    4.3195   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    4.6594    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    6.1320   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    5.0291   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    4.6943   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

> <INCHI_KEY>
NVGVZWUORYLPAL-UHFFFAOYSA-N

> <FORMULA>
C19H26N2O3

> <MOLECULAR_WEIGHT>
330.4213

> <EXACT_MASS>
330.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005850674453044632

> <JCHEM_AVERAGE_POLARIZABILITY>
37.215721916679655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8006985613333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539888487366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8589792572373454

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
95.4948

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$