6603603
  -OEChem-04252401222D

 58 61  0     0  0  0  0  0  0999 V2000
    5.9877    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7632    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    6.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584    8.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098    8.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    5.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    4.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    9.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361    7.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8118    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    8.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    9.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    7.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    8.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    8.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835   10.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    6.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    6.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    5.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4276    9.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    9.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    7.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    7.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9541    9.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932   10.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8406    7.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267    7.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    6.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898    9.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    6.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    9.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753    9.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5682   10.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916   10.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    7.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    4.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    3.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    4.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    7.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    4.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    2.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
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 26 28  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 53  1  0  0  0  0
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 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAFgB/gAAHgAQAAAADAzBnwQz9vfIFECoA6dydASCiCknYqAJmCG/bNiObvrE/fuXPaju1hvY6eeY2aKOAACAAAAIAAAAAQAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-[(2-ethyl-4-benzofuro[3,2-d]pyrimidinyl)amino]phenyl]-1-piperazinyl]ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazin-1-yl]ethanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]phenyl]piperazino]ethanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O2.ClH/c1-3-21-26-22-19-6-4-5-7-20(19)31-23(22)24(27-21)25-17-8-10-18(11-9-17)29-14-12-28(13-15-29)16(2)30;/h4-11H,3,12-15H2,1-2H3,(H,25,26,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
QAKDTHNABCJCEC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
451.1775028

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC=C52.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=C(C(=N1)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C)OC5=CC=CC=C52.Cl

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1775028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
13  16  8
15  18  8
16  19  8
17  18  8
17  19  8
21  22  8
22  23  8
23  24  8
24  25  8
24  27  8
25  29  8
27  30  8
29  31  8
3  22  8
3  25  8
30  31  8
7  21  8
7  26  8
8  23  8
8  26  8

$$$$