
 CHEMBL211223

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.1534    2.9060   -2.5278 C   0  0  0  0  0
    3.3058    2.1663   -2.0300 N   0  0  0  0  0
    3.2499    1.9915   -0.5749 C   0  0  0  0  0
    4.4488    1.1807   -0.0777 C   0  0  0  0  0
    4.4409    1.4257    1.4322 C   0  0  0  0  0
    3.8100    2.7310    1.5861 N   0  0  0  0  0
    3.3579    3.2603    0.3035 C   0  0  0  0  0
    4.0902    3.5892    2.6207 C   0  0  0  0  0
    3.9178    4.9134    2.4308 N   0  0  0  0  0
    4.1899    5.7694    3.4599 C   0  0  0  0  0
    4.6194    5.3860    4.7253 C   0  0  0  0  0
    4.7629    4.0076    4.9053 C   0  0  0  0  0
    4.5065    3.1164    3.8595 C   0  0  0  0  0
    4.9032    6.2970    5.7992 N   0  0  0  0  0
    5.0287    7.6878    5.6341 C   0  0  0  0  0
    4.9072    8.3151    4.5848 O   0  0  0  0  0
    5.3749    8.4645    6.8453 C   0  0  0  0  0
    5.4996    7.8147    8.0571 C   0  0  0  0  0
    5.8281    8.5022    9.2307 C   0  0  0  0  0
    6.0752    9.8863    9.2049 C   0  0  0  0  0
    5.9577   10.5374    7.9603 C   0  0  0  0  0
    5.6028    9.8408    6.7948 C   0  0  0  0  0
    6.4532   10.6213   10.4358 C   0  0  0  0  0
    7.2696   10.0307   11.4207 C   0  0  0  0  0
    7.6178   10.7149   12.5913 C   0  0  0  0  0
    7.1650   12.0134   12.7930 C   0  0  0  0  0
    6.3658   12.6294   11.8367 C   0  0  0  0  0
    6.0103   11.9365   10.6727 C   0  0  0  0  0
    7.5946   12.8582   14.2277 Cl  0  0  0  0  0
    5.3144    6.3761    8.0732 C   0  0  0  0  0
    5.0530    5.6676    7.0247 N   0  0  0  0  0
    2.2001    2.9552   -3.6201 H   0  0  0  0  0
    2.1351    3.9324   -2.1486 H   0  0  0  0  0
    1.2155    2.4077   -2.2618 H   0  0  0  0  0
    4.1574    2.6696   -2.2804 H   0  0  0  0  0
    2.3359    1.4423   -0.3080 H   0  0  0  0  0
    5.3848    1.5640   -0.5052 H   0  0  0  0  0
    4.3776    0.1163   -0.3227 H   0  0  0  0  0
    3.8439    0.6636    1.9450 H   0  0  0  0  0
    5.4662    1.3948    1.8183 H   0  0  0  0  0
    2.3892    3.7654    0.3844 H   0  0  0  0  0
    4.0975    3.9559   -0.1133 H   0  0  0  0  0
    4.0057    6.8044    3.1949 H   0  0  0  0  0
    5.0918    3.5983    5.8563 H   0  0  0  0  0
    4.6220    2.0538    4.0395 H   0  0  0  0  0
    5.8905    7.9527   10.1676 H   0  0  0  0  0
    6.1598   11.6044    7.8744 H   0  0  0  0  0
    5.5236   10.3776    5.8506 H   0  0  0  0  0
    7.6617    9.0244   11.2867 H   0  0  0  0  0
    8.2441   10.2282   13.3345 H   0  0  0  0  0
    6.0102   13.6451   11.9882 H   0  0  0  0  0
    5.3661   12.4413    9.9552 H   0  0  0  0  0
    5.4158    5.8528    9.0385 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 31  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211223

>  <PubChem CID>
11582825

>  <Formula>
C24H22ClN5O

>  <Molecular Weight>
431.924000

>  <IUPAC Name>
6-(4-chlorophenyl)-2-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyridin-3-yl]phthalazin-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(C=C4)C5=CC=C(C=C5)Cl)C=N3

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(C=C4)C5=CC=C(C=C5)Cl)C=N3

>  <InChI Std. ID>
InChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m1/s1

>  <InChI Key>
DAVBMFYLYDYHHC-HXUWFJFHSA-N

