TXS
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
    1.4527   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2016   -0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4515    1.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    2.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08661

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@]([H])(O[C@@]1([H])CN1CCCC1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1

> <INCHI_KEY>
XUSBTLVYPZUOAW-WOPDTQHZSA-N

> <FORMULA>
C14H21N3O4

> <MOLECULAR_WEIGHT>
295.3342

> <EXACT_MASS>
295.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9824043406971177

> <JCHEM_AVERAGE_POLARIZABILITY>
30.162803616012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.26312599181953433

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.04163237691382

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.989620383898817

> <JCHEM_PKA_STRONGEST_BASIC>
8.775259601670722

> <JCHEM_POLAR_SURFACE_AREA>
82.11000000000001

> <JCHEM_REFRACTIVITY>
74.67979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

$$$$