Mrv1909 10301920492D          

 34 36  0  0  0  0            999 V2000
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   -3.6971   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -0.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2682   -1.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0186   -0.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8155   -0.6159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5074   -0.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -1.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0290   -1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1260   -2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1247    2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5896    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13816

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1

> <INCHI_KEY>
BHELIUBJHYAEDK-OAIUPTLZSA-N

> <FORMULA>
C21H27N5O7S

> <MOLECULAR_WEIGHT>
493.54

> <EXACT_MASS>
493.163119403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.376189293666336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-[(2R)-2-amino-3-(methylcarbamoyl)propanamido]-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-4.067552559276732

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.474106662866012

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178765852508745

> <JCHEM_PKA_STRONGEST_BASIC>
7.043679202447018

> <JCHEM_POLAR_SURFACE_AREA>
191.15999999999997

> <JCHEM_REFRACTIVITY>
119.5561

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspoxicillin

> <SYNONYMS>
Aspoxicillin

$$$$