
 CHEMBL208551

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.2198    1.4438    1.9199 C   0  0  0  0  0
    3.9288    0.5768    0.7223 C   0  0  0  0  0
    3.0167    0.9388   -0.2979 C   0  0  0  0  0
    2.8291    0.0252   -1.3571 C   0  0  0  0  0
    3.5254   -1.1876   -1.4285 C   0  0  0  0  0
    4.4470   -1.5158   -0.4438 C   0  0  0  0  0
    4.6361   -0.6395    0.6243 C   0  0  0  0  0
    5.2022   -2.6541   -0.3979 O   0  0  0  0  0
    5.3127   -3.3878   -1.6117 C   0  0  0  0  0
    2.2609    2.2140   -0.3155 C   0  0  0  0  0
    2.9047    3.4489   -0.1471 C   0  0  0  0  0
    2.1703    4.6389   -0.1630 C   0  0  0  0  0
    0.8083    4.6545   -0.3945 C   0  0  0  0  0
    0.1496    3.4391   -0.5909 C   0  0  0  0  0
    0.8689    2.2349   -0.5388 C   0  0  0  0  0
    0.0875    5.9490   -0.4327 C   0  0  0  0  0
   -1.1142    5.9127   -0.6810 O   0  0  0  0  0
    0.8594    7.0982   -0.1761 N   0  0  0  0  0
    2.2196    7.0459    0.0887 N   0  0  0  0  0
    2.8264    5.9063    0.0875 C   0  0  0  0  0
    0.3405    8.4394   -0.1778 C   0  0  0  0  0
   -0.9648    8.7888   -0.5025 C   0  0  0  0  0
   -1.4529   10.0664   -0.5325 N   0  0  0  0  0
   -0.6269   11.0917   -0.2399 C   0  0  0  0  0
    0.6863   10.8280    0.1322 C   0  0  0  0  0
    1.1660    9.5165    0.1568 C   0  0  0  0  0
   -1.1092   12.3843   -0.2846 N   0  0  0  0  0
   -2.4430   12.6397   -0.8291 C   0  0  0  0  0
   -2.3232   14.0006   -1.5247 C   0  0  0  0  0
   -1.1853   14.6930   -0.7750 C   0  0  0  0  0
   -0.2194   13.5147   -0.5402 C   0  0  0  0  0
   -0.6570   15.8294   -1.5383 N   0  0  0  0  0
    0.4656   16.4708   -0.8675 C   0  0  0  0  0
    4.9512    2.2152    1.6592 H   0  0  0  0  0
    4.6405    0.8538    2.7420 H   0  0  0  0  0
    3.3086    1.9098    2.3059 H   0  0  0  0  0
    2.1322    0.2591   -2.1610 H   0  0  0  0  0
    3.3206   -1.8485   -2.2637 H   0  0  0  0  0
    5.3544   -0.9138    1.3957 H   0  0  0  0  0
    6.0523   -4.1793   -1.4568 H   0  0  0  0  0
    5.6713   -2.7519   -2.4284 H   0  0  0  0  0
    4.3627   -3.8656   -1.8708 H   0  0  0  0  0
    3.9823    3.4856   -0.0070 H   0  0  0  0  0
   -0.9226    3.4184   -0.7780 H   0  0  0  0  0
    0.3241    1.3012   -0.6760 H   0  0  0  0  0
    3.9087    5.8958    0.2997 H   0  0  0  0  0
   -1.7155    8.0570   -0.7778 H   0  0  0  0  0
    1.3611   11.6275    0.4135 H   0  0  0  0  0
    2.2010    9.3626    0.4484 H   0  0  0  0  0
   -3.1651   12.6909   -0.0066 H   0  0  0  0  0
   -2.7863   11.8918   -1.5524 H   0  0  0  0  0
   -2.0575   13.8481   -2.5791 H   0  0  0  0  0
   -3.2607   14.5646   -1.4925 H   0  0  0  0  0
   -1.5693   15.0453    0.1926 H   0  0  0  0  0
    0.3908   13.3305   -1.4341 H   0  0  0  0  0
    0.4378   13.7217    0.3113 H   0  0  0  0  0
   -1.4017   16.5123   -1.6777 H   0  0  0  0  0
    1.3263   15.7985   -0.7941 H   0  0  0  0  0
    0.1935   16.8178    0.1343 H   0  0  0  0  0
    0.7871   17.3403   -1.4495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208551

>  <PubChem CID>
11546697

>  <Formula>
C26H27N5O2

>  <Molecular Weight>
441.535000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC)C2=CC3=C(C=C2)C(=O)N(N=C3)C4=CN=C(C=C4)N5CCC(C5)NC

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC)C2=CC3=C(C=C2)C(=O)N(N=C3)C4=CN=C(C=C4)N5CC[C@@H](C5)NC

>  <InChI Std. ID>
InChI=1S/C26H27N5O2/c1-17-12-22(33-3)6-8-23(17)18-4-7-24-19(13-18)14-29-31(26(24)32)21-5-9-25(28-15-21)30-11-10-20(16-30)27-2/h4-9,12-15,20,27H,10-11,16H2,1-3H3/t20-/m0/s1

>  <InChI Key>
HCVLQMDNMILQJN-FQEVSTJZSA-N

