
 CHEMBL335950

 65 71  0  0  0  0  0  0  0  0999 V2000
    6.0348    1.2670   -6.6452 C   0  0  0  0  0
    4.8147    1.5997   -6.0597 C   0  0  0  0  0
    4.3061    0.8263   -5.0148 C   0  0  0  0  0
    5.0137   -0.2896   -4.5486 C   0  0  0  0  0
    6.2434   -0.6109   -5.1387 C   0  0  0  0  0
    6.7491    0.1626   -6.1846 C   0  0  0  0  0
    4.4801   -1.1129   -3.4027 C   0  0  0  0  0
    4.9525   -0.5643   -2.0541 C   0  0  0  0  0
    4.3655   -1.3301   -0.8689 C   0  0  0  0  0
    4.7830   -2.7176   -0.7978 N   0  0  0  0  0
    3.9649   -3.8234   -0.8399 C   0  0  0  0  0
    4.8182   -4.8787   -0.7132 C   0  0  0  0  0
    6.1049   -4.3361   -0.5883 C   0  0  0  0  0
    6.1000   -3.0115   -0.6468 N   0  0  0  0  0
    7.2752   -5.0957   -0.4071 N   0  0  0  0  0
    7.0914   -6.3859   -0.3983 C   0  0  0  0  0
    5.8424   -7.0166   -0.5633 N   0  0  0  0  0
    4.6762   -6.3237   -0.6786 C   0  0  0  0  0
    3.6563   -7.1395   -0.7038 N   0  0  0  0  0
    4.2750   -8.3790   -0.6265 C   0  0  0  0  0
    5.6227   -8.3475   -0.5791 N   0  0  0  0  0
    3.4976   -9.6530   -0.5735 C   0  0  0  0  0
    2.1257   -9.7519   -0.4302 C   0  0  0  0  0
    1.8133  -11.1322   -0.4074 C   0  0  0  0  0
    3.0084  -11.7948   -0.5561 C   0  0  0  0  0
    4.0355  -10.9107   -0.6395 O   0  0  0  0  0
    8.0839   -7.3296   -0.2177 N   0  0  0  0  0
    9.3922   -7.1816    0.1865 C   0  0  0  0  0
   10.1791   -8.1120    0.0093 O   0  0  0  0  0
    9.8094   -5.9093    0.9150 C   0  0  0  0  0
    9.2635   -5.8155    2.3363 C   0  0  0  0  0
    9.2288   -6.9936    3.1129 C   0  0  0  0  0
    8.7875   -6.9793    4.4307 C   0  0  0  0  0
    8.4011   -5.7808    5.0159 C   0  0  0  0  0
    8.4525   -4.5811    4.2950 C   0  0  0  0  0
    8.0880   -3.3829    4.9316 C   0  0  0  0  0
    8.1346   -2.1679    4.2550 C   0  0  0  0  0
    8.5390   -2.1397    2.9287 C   0  0  0  0  0
    8.9043   -3.3255    2.2815 C   0  0  0  0  0
    8.8810   -4.5781    2.9387 C   0  0  0  0  0
    6.4307    1.8698   -7.4581 H   0  0  0  0  0
    4.2599    2.4636   -6.4159 H   0  0  0  0  0
    3.3551    1.1021   -4.5657 H   0  0  0  0  0
    6.8166   -1.4650   -4.7838 H   0  0  0  0  0
    7.7030   -0.0953   -6.6375 H   0  0  0  0  0
    4.7983   -2.1547   -3.5311 H   0  0  0  0  0
    3.3835   -1.1243   -3.4442 H   0  0  0  0  0
    4.6563    0.4885   -1.9621 H   0  0  0  0  0
    6.0490   -0.5813   -2.0091 H   0  0  0  0  0
    3.2705   -1.3079   -0.9002 H   0  0  0  0  0
    4.6802   -0.8650    0.0726 H   0  0  0  0  0
    2.8911   -3.7495   -0.9523 H   0  0  0  0  0
    1.4418   -8.9192   -0.3319 H   0  0  0  0  0
    0.8391  -11.5883   -0.2973 H   0  0  0  0  0
    3.2856  -12.8383   -0.6103 H   0  0  0  0  0
    7.8454   -8.2890   -0.4607 H   0  0  0  0  0
    9.5587   -5.0541    0.2889 H   0  0  0  0  0
   10.9053   -5.9096    0.9825 H   0  0  0  0  0
    9.5616   -7.9448    2.6993 H   0  0  0  0  0
    8.7616   -7.9005    5.0068 H   0  0  0  0  0
    8.0723   -5.7885    6.0531 H   0  0  0  0  0
    7.7689   -3.3870    5.9719 H   0  0  0  0  0
    7.8560   -1.2486    4.7628 H   0  0  0  0  0
    8.5707   -1.1982    2.3867 H   0  0  0  0  0
    9.2013   -3.2416    1.2392 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 37 38  2  0  0  0
 37 63  1  0  0  0
 38 39  1  0  0  0
 38 64  1  0  0  0
 39 40  2  0  0  0
 39 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335950

>  <PubChem CID>
10007115

>  <Formula>
C31H25N7O2

>  <Molecular Weight>
527.588000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)NC(=O)CC6=CC=CC7=CC=CC=C76

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCN2C=C3C(=N2)N=C(N4C3=NC(=N4)C5=CC=CO5)NC(=O)CC6=CC=CC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39)

>  <InChI Key>
OOTVLKSCGYKBDY-UHFFFAOYSA-N

