444885
  -OEChem-04081918383D

 40 40  0     1  0  0  0  0  0999 V2000
    0.2172    1.1819   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -1.8783   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.6437   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.6210   -1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.5142    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    2.7203    0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    2.0088   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    2.3013    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.7948   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.2280    0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -1.1501   -0.1510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1975    0.0867    0.0905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1640   -0.7997    0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5221    0.4357   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.1820   -0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5596    1.5931   -0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5513    1.0541   -0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7872    2.2298    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    0.7967   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -3.4604    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -4.4064    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -1.4981   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    0.3611    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.6308    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.7179   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.1749   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.9888    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    1.8716   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -2.0649    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.0555   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    0.0494    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    0.4631   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.0734   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    3.4204   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    0.7987    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -5.2918    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.7117    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -3.9212    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.1401    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    1.8162   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-YRMXFSIDSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19107319495126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10700253474434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9966581465692994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430861642982177

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
63.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$