Mrv1902 03181922072D          

 25 24  0  0  0  0            999 V2000
   -2.2407   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -1.7634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0973   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -3.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.9384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0503   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    0.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0295    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.9985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -0.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    1.3839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -0.4017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
  4 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002862

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC(C)[C@H](N)C(=O)O[C@@H]1C[C@H](O[C@H]1CO)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O5.2ClH/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21;;/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21);2*1H/t8-,9+,11+,12+;;/m1../s1

> <INCHI_KEY>
KDDUQKQRHQCADM-KRTNAVHJSA-N

> <FORMULA>
C14H24Cl2N4O5

> <MOLECULAR_WEIGHT>
399.27

> <EXACT_MASS>
398.1123753

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21585428596774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate dihydrochloride

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9236241900000005

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.217242117407856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588478954327607

> <JCHEM_PKA_STRONGEST_BASIC>
7.477824003941934

> <JCHEM_POLAR_SURFACE_AREA>
140.47

> <JCHEM_REFRACTIVITY>
79.03479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talotrexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002862

> <NAME>
Valtorcitabine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB06187

> <DRUG_NAME>
Valtorcitabine

> <CAS_NUMBER>
359689-54-6

> <UNII>
5816OWJ81W

$$$$