Mrv0541 09131211502D          

 24 28  0  0  0  0            999 V2000
    5.3413    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1004    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    2.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2253    1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8980    0.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0154   -0.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    3.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  1  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  2  0  0  0  0
 17 20  1  1  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  6  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00342

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
RIKMCJUNPCRFMW-ISWURRPUSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.3371

> <EXACT_MASS>
301.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972655251999647

> <JCHEM_AVERAGE_POLARIZABILITY>
30.747082728229323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-17-hydroxy-10-methoxy-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>
0.64

> <JCHEM_LOGP>
0.6518174553333338

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.934412671904834

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576038915915275

> <JCHEM_PKA_STRONGEST_BASIC>
9.561979214414377

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
78.7471

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00342

> <NAME>
noroxycodone

> <UNII>
95Q949779D

$$$$