Mrv0541 07091309162D          

 24 28  0  0  0  0            999 V2000
    2.1926   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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  0  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
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 11 20  1  6  0  0  0
 18 21  1  1  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 16 23  1  6  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00428

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CC3=C4C(O[C@H]5[C@@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16-,17-,18+/m0/s1

> <INCHI_KEY>
LHTAJTFGGUDLRH-FHHXKLHRSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.988149596406511

> <JCHEM_AVERAGE_POLARIZABILITY>
33.58362012629837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13R,14S,17S)-10-methoxy-4-methyl-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>
1.15

> <JCHEM_LOGP>
0.623526904666666

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.260510492758256

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477325283296503

> <JCHEM_PKA_STRONGEST_BASIC>
8.921101332222891

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
84.9392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00428

> <NAME>
alpha-oxycodol

$$$$