Mrv0541 07091309162D          

 23 27  0  0  0  0            999 V2000
    5.3357    3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.4469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2218    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.1808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0972    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    2.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2230    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8960    0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0133   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.5565    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
 10 19  1  6  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
 15 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00425

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/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/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12+,15-,16-,17+/m0/s1

> <INCHI_KEY>
KFWOOLJUSYSBAD-NZQXGWJPSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974437465520231

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4147025003429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.24047896733333343

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.262141096933862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.483201900651009

> <JCHEM_PKA_STRONGEST_BASIC>
9.591349862649366

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
79.64450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00425

> <NAME>
alpha-noroxycodol

$$$$