T3S
  Mrv0541 02241214122D          

 25 27  0  0  0  0            999 V2000
   -1.0390    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0621    0.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.9823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2874   -1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -3.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 25  1  6  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08596

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-deoxy-5'-piperidin-1-ylthymidine

$$$$