Mrv1718001281811152D          

 19 20  0  0  0  0            999 V2000
   -0.5787    1.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5345   -0.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -1.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5454   -1.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8002   -0.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7644   -2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    3.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 12  8  1  0  0  0  0
  8  3  1  1  0  0  0
  5  6  1  0  0  0  0
 10 13  1  1  0  0  0
 13 14  1  0  0  0  0
  2  7  2  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
 12 16  1  6  0  0  0
  1  2  1  0  0  0  0
 11 17  1  1  0  0  0
  1  6  2  0  0  0  0
 11 18  1  0  0  0  0
  2  3  1  0  0  0  0
 17 19  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06656

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1

> <INCHI_KEY>
JFIWEPHGRUDAJN-DYUFWOLASA-N

> <FORMULA>
C11H13N3O5

> <MOLECULAR_WEIGHT>
267.241

> <EXACT_MASS>
267.085520531

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.684636871875583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.6456655246666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08509286332118

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.212079552715474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.692242167303218

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
62.014599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06656

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAS-106

> <SYNONYMS>
3'-C-Ethynylcytidine; 4-Amino-1-((2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)pyrimidin-2-one

$$$$