Mrv0541 07091309162D          

 22 26  0  0  0  0            999 V2000
    4.3419    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0182    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1504    1.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8304    0.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9102   -0.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    3.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  1  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 16 20  1  1  0  0  0
 21 13  1  0  0  0  0
 14 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00424

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1

> <INCHI_KEY>
HLMSIZPQBSYUNL-IPOQPSJVSA-N

> <FORMULA>
C16H17NO4

> <MOLECULAR_WEIGHT>
287.3105

> <EXACT_MASS>
287.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995181530175641

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66249442578524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-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>
0.19

> <JCHEM_LOGP>
0.1012576640440996

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.594491498080634

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207213634821825

> <JCHEM_PKA_STRONGEST_BASIC>
9.420754614609194

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
74.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00424

> <NAME>
noroxymorphone

> <UNII>
9NZ7111A9O

$$$$