24747095
  -OEChem-04182404072D

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    9.6728    8.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    9.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    4.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    9.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067   10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   11.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    4.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1528    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    9.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173   10.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    7.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    7.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   11.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   11.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   12.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 53  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
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  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADAbhmCYyBoPABACAAiBCAACCCAAgJUAIiIAOj4gPJiOF8xuHOCrk0BGaqAew0BIOIAABIQAASABAAAJCAACQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-allyloxy-3-chloro-5-methoxy-phenyl)methyl]-3-morpholino-propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(4-morpholinyl)-1-propanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-chloranyl-5-methoxy-4-prop-2-enoxy-phenyl)methyl]-3-morpholin-4-yl-propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-allyloxy-3-chloro-5-methoxy-benzyl)-(3-morpholinopropyl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27ClN2O3.ClH/c1-3-9-24-18-16(19)12-15(13-17(18)22-2)14-20-5-4-6-21-7-10-23-11-8-21;/h3,12-13,20H,1,4-11,14H2,2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GNJMGDIKNOAOLD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
390.1476981

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)CNCCCN2CCOCC2)Cl)OCC=C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)CNCCCN2CCOCC2)Cl)OCC=C.Cl

> <PUBCHEM_CACTVS_TPSA>
43

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.1476981

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$