1ZN
  Mrv0541 02241213042D          

 28 28  0  0  0  0            999 V2000
   -1.3959    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.2264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6815   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.4861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1764    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0330    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    2.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06905

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/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/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
HJVCHYDYCYBBQX-HLTLHRPFSA-N

> <FORMULA>
C20H29NO3

> <MOLECULAR_WEIGHT>
331.4492

> <EXACT_MASS>
331.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010505240719904663

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17283938689844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4064528216177834

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007927306128151

> <JCHEM_PKA_STRONGEST_BASIC>
10.009518149716884

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
99.17460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

$$$$