451
  Mrv0541 02241213112D          

 30 32  0  0  0  0            999 V2000
    2.7918   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    0.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 14  2  0  0  0  0
 15 26  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27  2  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07084

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C2OCCOCCOC3=C(OCCOCCOC2=C1)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

> <INCHI_KEY>
YHKGWOJTUMJPNW-UHFFFAOYSA-N

> <FORMULA>
C22H27NO7

> <MOLECULAR_WEIGHT>
417.4523

> <EXACT_MASS>
417.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.317636314861928e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
45.328216704742545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaen-11-yl}acetamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1165160333333324

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.47865587792885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63951614535986

> <JCHEM_POLAR_SURFACE_AREA>
84.48000000000002

> <JCHEM_REFRACTIVITY>
110.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

$$$$