4284
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.4315    1.1430   -0.0226 O   0  0  0  0  0  0  0  0  0  1
    4.7100    1.4260    0.0031 N   0  0  0  0  0  0  0  0  0  2
    4.3175    2.8949   -0.0376 C   0  0  0  0  0  0  0  0  0  3
    6.1192    0.8254    0.0489 C   0  0  0  0  0  0  0  0  0  4
    3.5192    0.5591    0.0007 C   0  0  0  0  0  0  0  0  0  5
    3.4477   -0.9717    0.0044 C   0  0  0  0  0  0  0  0  0  6
    5.3435    4.0566    0.0550 C   0  0  0  0  0  0  0  0  0  7
    7.4175    1.6688   -0.0615 C   0  0  0  0  0  0  0  0  0  8
    2.1019   -1.5694    0.0013 C   0  0  0  0  0  0  0  0  0  9
    1.9424   -2.8926    0.0005 C   0  0  0  0  0  0  0  0  0 10
    4.5009   -1.7927    0.0051 C   0  0  0  0  0  0  0  0  0 11
    3.1068   -3.7707    0.0019 C   0  0  0  0  0  0  0  0  0 12
    4.3283   -3.2458    0.0042 C   0  0  0  0  0  0  0  0  0 13
    0.5621   -3.4813   -0.0017 C   0  0  0  0  0  0  0  0  0 14
    6.1869    0.2991    1.0011 H   0  0  0  0  0  0  0  0  0 15
    6.1621    0.1056   -0.7685 H   0  0  0  0  0  0  0  0  0 16
    3.7906    3.0368   -0.9811 H   0  0  0  0  0  0  0  0  0 17
    3.6252    3.0417    0.7914 H   0  0  0  0  0  0  0  0  0 18
    8.2847    1.0112   -0.0018 H   0  0  0  0  0  0  0  0  0 19
    7.4528    2.3908    0.7543 H   0  0  0  0  0  0  0  0  0 20
    7.4280    2.1974   -1.0148 H   0  0  0  0  0  0  0  0  0 21
    4.8186    5.0105    0.0034 H   0  0  0  0  0  0  0  0  0 22
    6.0492    3.9855   -0.7727 H   0  0  0  0  0  0  0  0  0 23
    5.8838    3.9904    0.9993 H   0  0  0  0  0  0  0  0  0 24
    1.2253   -0.9216   -0.0004 H   0  0  0  0  0  0  0  0  0 25
    5.5069   -1.3731    0.0063 H   0  0  0  0  0  0  0  0  0 26
    2.9761   -4.8528    0.0012 H   0  0  0  0  0  0  0  0  0 27
    5.2015   -3.8981    0.0054 H   0  0  0  0  0  0  0  0  0 28
    0.6305   -4.5691   -0.0021 H   0  0  0  0  0  0  0  0  0 29
    0.0271   -3.1510   -0.8922 H   0  0  0  0  0  0  0  0  0 30
    0.0247   -3.1518    0.8876 H   0  0  0  0  0  0  0  0  0 31
  1  5  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  6  9  1  0  0  0
  6 11  2  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADADBmAQyAIMAAACIAiFSEACCAAAkAAAIiAEIBMgIIDKAlRGEIQhghgCIiYcYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-3-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-3-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-3-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diethyl-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMOXZBCLCQITDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
191.131

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
191.269

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1=CC(=CC=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)C1=CC(=CC=C1)C

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  12  8
11  13  8
12  13  8
6  11  8
6  9  8
9  10  8

$$$$
