Mrv1652301121721422D          

 38 40  0  0  1  0            999 V2000
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   -2.0724   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8349   -2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -4.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -5.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8349   -1.5327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0122   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -0.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4260   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2996   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    2.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5121    2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3371    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4603    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
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 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002121

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.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.H2O4S/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;1-5(2,3)4/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32);(H2,1,2,3,4)/t21-,22+,23-,24-;/m0./s1

> <INCHI_KEY>
QNFFAKFVKCGLPK-WTKDUOFSSA-N

> <FORMULA>
C26H41N3O8S

> <MOLECULAR_WEIGHT>
555.69

> <EXACT_MASS>
555.261436466

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
52.15621875989058

> <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; sulfuric acid

> <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>
0

> <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; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002121

> <NAME>
Axelopran Sulfate

> <DRUG_DRUGBANK_ID>
DB12013

> <DRUG_NAME>
Axelopran

> <CAS_NUMBER>
949904-50-1

> <UNII>
8OJM0A31U9

$$$$