10453764
  -OEChem-05132413502D

 51 54  0     0  0  0  0  0  0999 V2000
    9.7225    2.3932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    4.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    4.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10453764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgIAAAAACArBliQ38JcMEACoASdzdACCgC03F6AJ2AGodsiIaCrB27HUIIhohyLIyGcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-[4-(2-chlorophenyl)piperazino]ethyl]-1,3-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NIDVDYQCGWISJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
402.1571017

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.1571017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  21  8
16  22  8
17  18  8
17  20  8
21  24  8
22  25  8
24  28  8
25  28  8
6  17  8
6  19  8
7  18  8
7  23  8
8  18  8
8  19  8
9  20  8
9  23  8

$$$$