70583920
  -OEChem-05142405022D

 50 51  0     0  0  0  0  0  0999 V2000
    4.5981   -4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 25  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70583920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCjBmAQyAIPAAACIAiFSEACCAAAkAAAIiIGIBMgIYDKAlRGUIQhglgCIiYcYiMCOwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[[(2-aminoacetyl)-methyl-amino]methyl]phenyl]-N-isopropyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[[(2-amino-1-oxoethyl)-methylamino]methyl]phenyl]-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-<I>N</I>-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[[2-azanylethanoyl(methyl)amino]methyl]phenyl]-N-propan-2-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[[glycyl(methyl)amino]methyl]phenyl]-N-isopropyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O2/c1-14(2)22-20(25)17-9-7-16(8-10-17)18-6-4-5-15(11-18)13-23(3)19(24)12-21/h4-11,14H,12-13,21H2,1-3H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YZZLAJDRPOSXMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
339.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  17  8
13  17  8
14  18  8
14  19  8
15  18  8
16  19  8
6  10  8
6  12  8
8  10  8
8  13  8
9  15  8
9  16  8

$$$$