Mrv0541 02231218142D          

 19 19  0  0  1  0            999 V2000
    0.0000    3.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.8435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    3.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    3.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    6.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    3.0185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9040    3.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9839    2.2339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3165    1.7490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3165    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
 11  4  1  1  0  0  0
 12  5  1  6  0  0  0
 13  6  1  6  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05837

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=NC(=S)N(C=C1)[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5S.ClH/c10-5-1-2-12(8(18)11-5)9(16)7(15)6(14)4(3-13)17-9;/h1-2,4,6-7,13-16H,3H2,(H2,10,11,18);1H/t4-,6-,7+,9-;/m1./s1

> <INCHI_KEY>
RCWYXGAOCMUXHG-ZXBIKLPVSA-N

> <FORMULA>
C9H14ClN3O5S

> <MOLECULAR_WEIGHT>
311.743

> <EXACT_MASS>
311.03426897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7442347635477649

> <JCHEM_AVERAGE_POLARIZABILITY>
25.547164872934964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione hydrochloride

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.4253752927584102

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.529387276297722

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.277328587754626

> <JCHEM_PKA_STRONGEST_BASIC>
7.476172396508691

> <JCHEM_POLAR_SURFACE_AREA>
131.77

> <JCHEM_REFRACTIVITY>
64.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05837

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OSI-7836

$$$$