42216585
  -OEChem-04262407032D

 56 58  0     0  0  0  0  0  0999 V2000
    5.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    2.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    3.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    4.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862   -4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0062   -3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 53  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42216585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADwjhmAYyyIPABACIAiXSWACCAAAhAgAIiAEIZIgIIDLAkZGGIAhklADIyAe8yAAPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-acetamidophenyl)methyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(4-acetamidophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acetamidobenzyl)-4-(cyclopropylmethyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N2O3/c1-3-26-20(25)21(14-17-4-5-17)10-12-23(13-11-21)15-18-6-8-19(9-7-18)22-16(2)24/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MEXRLKSFZPBPBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
358.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3CC3

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$