ANM
  Mrv0541 02241213232D          

 22 23  0  0  0  0            999 V2000
   -1.3709   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032    0.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5483   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7233   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  6  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 21  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07374

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1

> <INCHI_KEY>
YKJYKKNCCRKFSL-RDBSUJKOSA-N

> <FORMULA>
C14H19NO4

> <MOLECULAR_WEIGHT>
265.305

> <EXACT_MASS>
265.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940191342162531

> <JCHEM_AVERAGE_POLARIZABILITY>
28.188885542868764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7312822379999993

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.766854111930687

> <JCHEM_PKA_STRONGEST_BASIC>
9.220643194596148

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
69.30189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Anisomycin

$$$$