60841541
  -OEChem-04242403082D

 34 34  0     0  0  0  0  0  0999 V2000
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60841541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAjhmAYywILAAgCIAiVSUACCAAAhAgAIiIEIbIgINjLAkZGEcAhm1AHI2AeUwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(hydroxymethyl)phenyl]-4-(methylamino)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(hydroxymethyl)phenyl]-4-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(hydroxymethyl)phenyl]-4-(methylamino)butanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(hydroxymethyl)phenyl]-4-(methylamino)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(hydroxymethyl)phenyl]-4-(methylamino)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(methylamino)-N-(2-methylolphenyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O2/c1-13-8-4-7-12(16)14-11-6-3-2-5-10(11)9-15/h2-3,5-6,13,15H,4,7-9H2,1H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
HKGITZTYFGEBPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
222.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCCC(=O)NC1=CC=CC=C1CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCCC(=O)NC1=CC=CC=C1CO

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
12  15  8
14  15  8
9  10  8
9  11  8

$$$$