Mrv1652310201623112D          

 33 36  0  0  1  0            999 V2000
   -0.2861   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -3.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   -4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -3.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1866   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6248    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    0.6193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8992   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    2.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    5.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    5.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    1.7855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5359    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  3  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  1  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12013

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=CC(=C1)[C@@H]1C[C@@H]2CC[C@H](C1)N2CCN(CC1CCCCC1)C(=O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21-,22+,23-,24-/m0/s1

> <INCHI_KEY>
ATLYLVPZNWDJBW-KIHHCIJBSA-N

> <FORMULA>
C26H39N3O4

> <MOLECULAR_WEIGHT>
457.615

> <EXACT_MASS>
457.294056748

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.103818270174976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,3R,5S)-8-{2-[(2S)-N-(cyclohexylmethyl)-2,3-dihydroxypropanamido]ethyl}-8-azabicyclo[3.2.1]octan-3-yl]benzamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.901758925333335

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.523187669562553

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.402219093444693

> <JCHEM_PKA_STRONGEST_BASIC>
8.75119038216513

> <JCHEM_POLAR_SURFACE_AREA>
107.10000000000002

> <JCHEM_REFRACTIVITY>
128.50859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R,5S)-8-{2-[(2S)-N-(cyclohexylmethyl)-2,3-dihydroxypropanamido]ethyl}-8-azabicyclo[3.2.1]octan-3-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12013

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Axelopran

> <SYNONYMS>
Axelopran

> <SALTS>
Axelopran Sulfate

$$$$