Mrv1652306031607222D          

 19 20  0  0  1  0            999 V2000
    5.7394    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    2.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8663    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    2.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1485    3.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    2.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  6  0  0  0
 15 13  1  0  0  0  0
 15 14  1  1  0  0  0
 13 16  1  6  0  0  0
 17 14  2  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043859

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1

> <INCHI_KEY>
BTKAMSWFNMGLGM-DZGCQCFKSA-N

> <FORMULA>
C15H19NO2

> <MOLECULAR_WEIGHT>
245.322

> <EXACT_MASS>
245.141578856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.046518663674803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5389697283333335

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.58645615334738

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
72.0952

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bisnortilidin

> <CAS>
53948-51-9

$$$$