Mrv1909 01162020352D          

 28 29  0  0  0  0            999 V2000
   15.0826   -9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3679   -9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0758  -10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7904   -9.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601   -9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7904  -10.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3645  -10.7938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.5017   -9.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   -8.3284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9489   -9.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601  -10.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5017  -10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340   -9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5228   -9.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2340  -10.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6472   -9.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3624   -9.5627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9320   -9.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6472  -10.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9320  -10.3885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3624  -10.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2169   -9.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6472  -11.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2169  -10.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0775  -10.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7927   -9.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0775   -9.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0775   -8.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  6  0  0  0
 21 19  1  0  0  0  0
 17 21  1  0  0  0  0
 21 25  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02969

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O8/c16-5-1-2-6(8(17)4(5)3-7(21)20-15(18)19)27-14-11(24)9(22)10(23)12(28-14)13(25)26/h1-2,9-12,14,22-24H,3H2,(H,25,26)(H4,18,19,20,21)/t9-,10-,11+,12-,14?/m1/s1

> <INCHI_KEY>
QGPJARVHDMOHKC-GRJWACCOSA-N

> <FORMULA>
C15H17Cl2N3O8

> <MOLECULAR_WEIGHT>
438.21

> <EXACT_MASS>
437.0392699

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.038101825569982796

> <JCHEM_AVERAGE_POLARIZABILITY>
38.784427835179045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{3-[(carbamimidoylcarbamoyl)methyl]-2,4-dichlorophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-2.1611682924915274

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.536019121312973

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.878749129449802

> <JCHEM_PKA_STRONGEST_BASIC>
8.400824085900387

> <JCHEM_POLAR_SURFACE_AREA>
195.42

> <JCHEM_REFRACTIVITY>
103.62679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-2-(2,6-dichloro-3-hydroxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02969

> <NAME>
Guanfacine 3-glucuronide

$$$$