
 CHEMBL556703

 61 67  0  0  0  0  0  0  0  0999 V2000
    6.2323    5.2929    0.1570 C   0  0  0  0  0
    6.7188    4.0758   -0.4709 N   0  0  0  0  0
    5.7975    3.0892   -0.8509 C   0  0  0  0  0
    4.5772    3.2325   -0.7514 O   0  0  0  0  0
    6.3632    1.7357   -1.2834 C   0  0  0  0  0
    7.6062    1.9026   -2.1229 C   0  0  0  0  0
    8.5389    0.6884   -2.2495 C   0  0  0  0  0
    9.9499    1.2093   -2.3038 N   0  0  0  0  0
    9.8454    2.4282   -1.5794 C   0  0  0  0  0
   10.8405    3.2270   -1.0507 C   0  0  0  0  0
   10.4718    4.3704   -0.3228 C   0  0  0  0  0
    9.1172    4.7007   -0.1150 C   0  0  0  0  0
    8.1152    3.8956   -0.6506 C   0  0  0  0  0
    8.5234    2.8169   -1.4062 C   0  0  0  0  0
   10.9997    0.3016   -1.7730 C   0  0  0  0  0
   11.1467   -0.9714   -2.6169 C   0  0  0  0  0
   11.5234   -2.0228   -2.1079 O   0  0  0  0  0
   10.8700   -0.7501   -3.9550 N   0  0  0  0  0
   10.9004   -1.6746   -5.0145 C   0  0  0  0  0
   10.5025   -1.2122   -6.2770 C   0  0  0  0  0
   10.5080   -2.0928   -7.3501 C   0  0  0  0  0
   10.8959   -3.4208   -7.1874 C   0  0  0  0  0
   10.7749   -4.1939   -8.4655 C   0  0  0  0  0
   10.5996   -3.0680   -9.5067 C   0  0  0  0  0
   10.0782   -1.8202   -8.7610 C   0  0  0  0  0
   11.8490   -2.8043  -10.3123 C   0  0  0  0  0
   11.5944   -3.0545  -11.6531 C   0  0  0  0  0
   10.2870   -3.4599  -11.8141 N   0  0  0  0  0
    9.6111   -3.4986  -10.6086 C   0  0  0  0  0
    8.4423   -3.8176  -10.4632 O   0  0  0  0  0
   12.4708   -2.9264  -12.6498 N   0  0  0  0  0
   13.7014   -2.5138  -12.2638 C   0  0  0  0  0
   14.0621   -2.2354  -10.9431 C   0  0  0  0  0
   13.1100   -2.3840   -9.9355 C   0  0  0  0  0
   11.2882   -3.8970   -5.9489 C   0  0  0  0  0
   11.2928   -3.0150   -4.8630 C   0  0  0  0  0
    5.1407    5.3513    0.1368 H   0  0  0  0  0
    6.6299    6.1639   -0.3727 H   0  0  0  0  0
    6.5538    5.3083    1.2032 H   0  0  0  0  0
    5.6005    1.1978   -1.8574 H   0  0  0  0  0
    6.5595    1.1616   -0.3693 H   0  0  0  0  0
    7.3752    2.3273   -3.1084 H   0  0  0  0  0
    8.3065    0.1171   -3.1549 H   0  0  0  0  0
    8.4240    0.0125   -1.3908 H   0  0  0  0  0
   11.8908    2.9953   -1.1869 H   0  0  0  0  0
   11.2469    5.0057    0.1016 H   0  0  0  0  0
    8.8846    5.5768    0.4822 H   0  0  0  0  0
   10.7641    0.0078   -0.7429 H   0  0  0  0  0
   11.9807    0.7895   -1.7913 H   0  0  0  0  0
   10.5528    0.1964   -4.1556 H   0  0  0  0  0
   10.1823   -0.1852   -6.4236 H   0  0  0  0  0
    9.8991   -4.8503   -8.4089 H   0  0  0  0  0
   11.6683   -4.8027   -8.6431 H   0  0  0  0  0
    8.9861   -1.7410   -8.7958 H   0  0  0  0  0
   10.5181   -0.8888   -9.1325 H   0  0  0  0  0
    9.8876   -3.6937  -12.7084 H   0  0  0  0  0
   14.4241   -2.4068  -13.0690 H   0  0  0  0  0
   15.0707   -1.9087  -10.7102 H   0  0  0  0  0
   13.3577   -2.1776   -8.8991 H   0  0  0  0  0
   11.5795   -4.9345   -5.8109 H   0  0  0  0  0
   11.6029   -3.4088   -3.8999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 36  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 35  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 29  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 35 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL556703

>  <PubChem CID>
45273525

>  <Formula>
C28H25N5O3

>  <Molecular Weight>
479.540000

>  <IUPAC Name>


>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=O)CC2CN(C3=CC=CC1=C23)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4

>  <Isomeric SMILES>
CN1C(=O)C[C@@H]2CN(C3=CC=CC1=C23)CC(=O)NC4=CC5=C(C[C@]6(C5)C7=C(NC6=O)N=CC=C7)C=C4

>  <InChI Std. ID>
InChI=1S/C28H25N5O3/c1-32-21-5-2-6-22-25(21)18(11-24(32)35)14-33(22)15-23(34)30-19-8-7-16-12-28(13-17(16)10-19)20-4-3-9-29-26(20)31-27(28)36/h2-10,18H,11-15H2,1H3,(H,30,34)(H,29,31,36)/t18-,28+/m1/s1

>  <InChI Key>
BXLDLKVUVUTHPO-WRHNGFHOSA-N

