6603430
  -OEChem-04252402512D

 47 49  0     0  0  0  0  0  0999 V2000
    5.2084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    5.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    6.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    8.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    6.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    4.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    7.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    6.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    7.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    8.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584    6.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    8.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8118    6.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    9.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    7.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    7.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    5.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    6.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    6.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980    6.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    8.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    5.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635    9.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    2.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477    5.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4167    6.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759    7.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3220    8.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    9.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    9.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  2  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 39  1  0  0  0  0
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 26 42  1  0  0  0  0
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 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/gAAHgAQAAAADAzBngY39vbIFECoA6ZzZASCiCk3YKAJ2KGvzNiPLrrE/fuHParu0Bva6eeY2bKOIAABAAAIQABAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-benzofuro[3,2-d]pyrimidinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzofuro[3,2-d]pyrimidin-4-yl(homoveratryl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3.ClH/c1-24-16-8-7-13(11-17(16)25-2)9-10-21-20-19-18(22-12-23-20)14-5-3-4-6-15(14)26-19;/h3-8,11-12H,9-10H2,1-2H3,(H,21,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
SNNXKGFHWGONBN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
385.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC2=NC=NC3=C2OC4=CC=CC=C43)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC2=NC=NC3=C2OC4=CC=CC=C43)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  14  8
11  12  8
12  15  8
12  18  8
13  16  8
13  17  8
15  19  8
16  20  8
17  22  8
18  23  8
19  24  8
2  10  8
2  15  8
20  21  8
21  22  8
23  24  8
6  11  8
6  25  8
7  14  8
7  25  8

$$$$