
 CHEMBL1086467

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.1010    0.5647   -2.6158 C   0  0  0  0  0
    1.3663    0.5729   -1.2668 C   0  0  0  0  0
    1.6288   -0.7761   -0.5346 C   0  0  0  0  0
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    3.3971    0.2512    0.8206 C   0  0  0  0  0
    3.1427    1.6183    0.1440 C   0  0  0  0  0
    1.7385    1.6805   -0.3374 N   0  0  0  0  0
    1.3248    2.9736   -0.7078 C   0  0  0  0  0
    1.2408    3.2827   -2.0132 N   0  0  0  0  0
    0.8734    4.5272   -2.4358 N   0  0  0  0  0
    0.5817    5.5020   -1.5482 C   0  0  0  0  0
    0.6406    5.2566   -0.1590 C   0  0  0  0  0
    0.3812    6.2336    0.8393 C   0  0  0  0  0
    0.3766    5.9217    2.2001 C   0  0  0  0  0
    0.6489    4.6258    2.6058 C   0  0  0  0  0
    0.9564    3.6580    1.6536 C   0  0  0  0  0
    0.9891    3.9455    0.2641 C   0  0  0  0  0
    0.1976    6.7697   -2.2108 C   0  0  0  0  0
    0.9369    7.2320   -3.3202 C   0  0  0  0  0
    0.5802    8.3966   -4.0073 C   0  0  0  0  0
   -0.5255    9.1284   -3.5911 C   0  0  0  0  0
   -1.2852    8.6931   -2.5091 C   0  0  0  0  0
   -0.9359    7.5143   -1.8374 C   0  0  0  0  0
   -0.9657   10.5656   -4.4263 Cl  0  0  0  0  0
    4.0493   -1.5511   -0.7085 C   0  0  0  0  0
    5.2359   -1.2609   -0.5568 O   0  0  0  0  0
    3.7349   -2.6684   -1.6387 C   0  0  0  0  0
    4.4716   -2.7705   -2.8259 C   0  0  0  0  0
    4.2177   -3.8091   -3.7234 C   0  0  0  0  0
    3.2308   -4.7512   -3.4355 C   0  0  0  0  0
    2.5168   -4.6739   -2.2391 C   0  0  0  0  0
    2.7828   -3.6470   -1.3300 C   0  0  0  0  0
    1.7612    1.3632   -3.2789 H   0  0  0  0  0
    1.9037   -0.3714   -3.1507 H   0  0  0  0  0
    3.1844    0.6639   -2.5097 H   0  0  0  0  0
    0.2866    0.6251   -1.4606 H   0  0  0  0  0
    1.3599   -1.5981   -1.1968 H   0  0  0  0  0
    0.9869   -0.8448    0.3526 H   0  0  0  0  0
    2.7816    0.1670    1.7247 H   0  0  0  0  0
    4.4441    0.1775    1.1323 H   0  0  0  0  0
    3.3532    2.4051    0.8774 H   0  0  0  0  0
    3.8391    1.7624   -0.6905 H   0  0  0  0  0
    0.1781    7.2670    0.5684 H   0  0  0  0  0
    0.1523    6.6905    2.9350 H   0  0  0  0  0
    0.6299    4.3675    3.6625 H   0  0  0  0  0
    1.1628    2.6462    2.0009 H   0  0  0  0  0
    1.7982    6.6634   -3.6715 H   0  0  0  0  0
    1.1647    8.7142   -4.8670 H   0  0  0  0  0
   -2.1598    9.2550   -2.1917 H   0  0  0  0  0
   -1.5788    7.1736   -1.0281 H   0  0  0  0  0
    5.2497   -2.0428   -3.0491 H   0  0  0  0  0
    4.7935   -3.8856   -4.6424 H   0  0  0  0  0
    3.0294   -5.5568   -4.1379 H   0  0  0  0  0
    1.7603   -5.4206   -2.0110 H   0  0  0  0  0
    2.2469   -3.6174   -0.3853 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
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 16 46  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1086467

>  <PubChem CID>
46891199

>  <Formula>
C26H23ClN4O

>  <Molecular Weight>
442.947000

>  <IUPAC Name>
[(3R)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1

>  <InChI Key>
CHNHCRBXHMOZTQ-GOSISDBHSA-N

