176885
  -OEChem-01281811153D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.7656   -0.8926    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    1.0136    1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    2.4076   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -3.2948    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    2.3949    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.1546    0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    0.9414   -0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -0.5531   -0.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.3617    0.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0749    0.9957   -0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0239   -1.0524    0.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1845    0.3728    0.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7842   -2.0557   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.4099   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -1.1468    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    1.2267    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -1.4418   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -0.2913   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.4495   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.7376   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.4747    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.9966    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -1.7376   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -2.2202   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    1.9605    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.7357   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -1.9745    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.9171   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.4542   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    0.4842   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491   -1.4987   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    0.2014   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  3  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFIWEPHGRUDAJN-DYUFWOLASA-N/SDF?record_type=3d

> <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

$$$$