Mrv1909 06132017082D          

 24 28  0  0  0  0            999 V2000
   -1.7869    0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1923   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9068   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2364   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0453    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -1.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 16  1  0  0  0  0
  8 23  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00179

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1CC[C@@]23C4=C5C[C@]1([H])[C@]2([H])CCC(=O)[C@]3([H])OC4=C(O)C=C5

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

> <INCHI_KEY>
SWIRXSKBBSJXGY-UIHHKEIPSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978832150221328

> <JCHEM_AVERAGE_POLARIZABILITY>
27.823926083360238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-hydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8148099530461311

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.375230326436352

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75088875744565

> <JCHEM_PKA_STRONGEST_BASIC>
10.461672593811066

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
72.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00179

> <NAME>
Norhydromorphone

$$$$