25147494
  -OEChem-10051721233D

 45 47  0     1  0  0  0  0  0999 V2000
    0.0971    0.9927    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    3.4250   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    2.1735   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0588   -2.2571   -0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.2514   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.5691    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.0400   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    1.1361    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0257    2.0700   -0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6899   -0.2503    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.8119   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    1.5165    0.2792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8805   -0.3480    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -1.3447   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -0.3008    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785   -1.3303   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212   -1.3881   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.7842    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    0.9916   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -1.7688    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.4026   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -3.2200    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.5820    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    1.9061   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.9925    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.5640   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    0.9445   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    2.6566   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    2.4447    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.4828    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.2758    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -2.3173   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.2346   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    0.6827    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -0.4206    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -2.1797   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -0.4193   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054   -2.3716    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.2717   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    3.5420    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.0568    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.2407   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -3.7416   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -3.3763    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -3.6845    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 40  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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
M  END
> <DATABASE_ID>
DB08596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CN1CCCCC1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
GMOUOGHZJCSNOZ-YNEHKIRRSA-N

> <FORMULA>
C15H23N3O4

> <MOLECULAR_WEIGHT>
309.3608

> <EXACT_MASS>
309.168856239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9773809922099047

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58738345032104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-[(piperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.22581456196198355

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.041631491871122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98247925823977

> <JCHEM_PKA_STRONGEST_BASIC>
8.657616909341451

> <JCHEM_POLAR_SURFACE_AREA>
82.11000000000001

> <JCHEM_REFRACTIVITY>
79.28079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$