Mrv1652304062013032D          

 25 26  0  0  1  0            999 V2000
    1.6261   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7272    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6658    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096120

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(CC)NC1=C(C=CC(=C1)C(O)=O)N1C(=O)CC[C@@]1(CN)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

> <INCHI_KEY>
ZEZFFRWWHKSMEB-GOSISDBHSA-N

> <FORMULA>
C18H27N3O4

> <MOLECULAR_WEIGHT>
349.4247

> <EXACT_MASS>
349.200156367

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06676867371703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.5161384023972506

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.701095498728336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.939634144592443

> <JCHEM_PKA_STRONGEST_BASIC>
8.682735991017744

> <JCHEM_POLAR_SURFACE_AREA>
115.89

> <JCHEM_REFRACTIVITY>
96.39949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096120

> <GENERIC_NAME>
Coutaric acid

$$$$