Mrv2104 06072104262D          

 25 27  0  0  1  0            999 V2000
    6.2418    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    3.2138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8911    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    4.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    2.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    3.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16 11  1  0  0  0  0
 11 19  1  0  0  0  0
 16 12  1  0  0  0  0
 13 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000831

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@](CO)(C(=O)OC1([H])CC2([H])CCC([H])(C1)N2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1

> <INCHI_KEY>
RKUNBYITZUJHSG-LGGPCSOHSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.375

> <EXACT_MASS>
289.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9959012221441844

> <JCHEM_AVERAGE_POLARIZABILITY>
31.856337515309253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyoscyamine

> <JCHEM_VEBER_RULE>
0

$$$$