Mrv1572001231622532D          

 27 29  0  0  1  0            999 V2000
    3.0892    1.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8767   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -2.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -2.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8524   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -3.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  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  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  9  19  20  21  22  23  24  25  26  27
M  SBL   1  1  21
M  SMT   1 Glu
M  SAP   1  2  19  12  1  26   0  2
M  END
> <DATABASE_ID>
DBMET01413

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C[C@@H](N[C@@H](CCC(O)=O)C=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-20(27)23-17-7-3-1-5-13(17)11-16(15-6-2-4-8-18(15)23)22-14(12-24)9-10-19(25)26/h1-8,12,14,16,22H,9-11H2,(H2,21,27)(H,25,26)/t14-,16+/m0/s1

> <INCHI_KEY>
NRSIPYUVLOFFHV-GOEBONIOSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.405

> <EXACT_MASS>
367.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21591291473919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R)-10-(α-glutamyl)-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8717548178909236

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95946035177251

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7155020177432037

> <JCHEM_PKA_STRONGEST_BASIC>
7.533611245553117

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
99.1625

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10-(α-glutamyl)-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01413

> <NAME>
Eslicarbazepine-O-glucuronide

$$$$