4068248
  -OEChem-09272320542D

 41 42  0     0  0  0  0  0  0999 V2000
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4068248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAQAAAADCjhmAYyyILABACIAiTSSACCAAAlAgAIiIEIfMgIZjLAtZmWMQhk0AHI6Ye82SOeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-amino-4-(cyclohexylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-4-(cyclohexylamino)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-amino-4-(cyclohexylamino)benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-amino-4-(cyclohexylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-azanyl-4-(cyclohexylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-4-(cyclohexylamino)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UJHBVMHOBZBWMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
262.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)N

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$