ADD
  Mrv0541 02231216152D          

 29 29  0  0  0  0            999 V2000
   -4.2658   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5513    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8368   -0.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4500   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 25  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 28  1  1  0  0  0
 15 16  1  6  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02506

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CC[C@]([H])(N)[C@]([H])(C)C(O)=O)C[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
SWTFXINHZPXNOX-DZBHQSCQSA-N

> <FORMULA>
C20H33NO3

> <MOLECULAR_WEIGHT>
335.4809

> <EXACT_MASS>
335.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017174484040969108

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68162965295827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.018141333912857

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104902883627586

> <JCHEM_PKA_STRONGEST_BASIC>
10.59137143026552

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
97.36200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02506

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid

$$$$