Mrv1572004221603142D          

 26 28  0  0  0  0            999 V2000
    6.1751    2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    4.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    1.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 15 22  1  6  0  0  0
 22 17  1  0  0  0  0
 13 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  1  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016573

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18?

> <INCHI_KEY>
HGWPFSBHDACWNL-LZYIFBDPSA-N

> <FORMULA>
C17H23NO4

> <MOLECULAR_WEIGHT>
305.374

> <EXACT_MASS>
305.162708225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.623528639152134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.44686583333333263

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65756090862427

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14572649127642

> <JCHEM_PKA_STRONGEST_BASIC>
2.5397366332919655

> <JCHEM_POLAR_SURFACE_AREA>
73.41000000000001

> <JCHEM_REFRACTIVITY>
82.8613

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Atropine N-oxide

> <CAS>
4438-22-6

> <TYPES>
PFAS; Phytotoxin

$$$$