Mrv1909 02032318122D          

 30 32  0  0  0  0            999 V2000
   -6.4299   -1.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7155   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -2.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7155   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -3.7121    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2864   -3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -3.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -5.7747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5720   -6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -5.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -6.1871    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03606

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CC[C@@H](CC1)N1C(O)C(C(=O)NCC(O)=O)C(=O)N(C2CCC[C@@H](O)C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O8/c23-12-6-4-10(5-7-12)21-17(28)15(16(27)20-9-14(25)26)18(29)22(19(21)30)11-2-1-3-13(24)8-11/h10-13,15,17,23-24,28H,1-9H2,(H,20,27)(H,25,26)/t10-,11?,12-,13-,15?,17?/m1/s1

> <INCHI_KEY>
IFGDNAYYQJZSHM-MGJMGWJTSA-N

> <FORMULA>
C19H29N3O8

> <MOLECULAR_WEIGHT>
427.454

> <EXACT_MASS>
427.195464906

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997406423212291

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36598734327589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-hydroxy-1-[(3R)-3-hydroxycyclohexyl]-2,6-dioxo-3-[(1r,4r)-4-hydroxycyclohexyl]-1,3-diazinan-5-yl}formamido)acetic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.7483739006666665

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.399775201307007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4797881275232156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6865908342549716

> <JCHEM_POLAR_SURFACE_AREA>
167.71

> <JCHEM_REFRACTIVITY>
100.98779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03606

> <NAME>
Daprodustat M3 metabolite

$$$$