3015898
  -OEChem-04282423522D

 35 34  0     0  0  0  0  0  0999 V2000
    4.4030    6.4030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.4030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    7.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    5.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    3.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    4.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    7.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3015898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADI7BmCQywILAAACIAqRSQACCAAAkBQAAiIGIRsgIIDKBl7GEIQBgkACIyYcYiYCeCAAAIACAABAQAABAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-3,5-dichlorophenyl)-2-(<I>tert</I>-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-azanyl-3,5-bis(chloranyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,16H,6,15H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
VCMBTLCRANMPCO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
310.040646

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17Cl3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
311.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NCC(=O)C1=CC(=C(C(=C1)Cl)N)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NCC(=O)C1=CC(=C(C(=C1)Cl)N)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.040646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  16  8
16  18  8
17  18  8

$$$$
