
 CHEMBL3323076

 70 76  0  0  0  0  0  0  0  0999 V2000
   10.1906    3.4471    3.5648 C   0  0  0  0  0
   10.0502    4.7021    2.7240 C   0  0  0  0  0
    8.9794    4.5303    1.7850 O   0  0  0  0  0
    7.7518    4.9210    2.2065 C   0  0  0  0  0
    7.4811    5.4289    3.2800 O   0  0  0  0  0
    6.7443    4.6600    1.1556 C   0  0  0  0  0
    5.4890    5.2766    1.2326 C   0  0  0  0  0
    4.5044    5.0171    0.2623 C   0  0  0  0  0
    4.8800    4.1510   -0.7736 C   0  0  0  0  0
    6.0844    3.5375   -0.8753 N   0  0  0  0  0
    6.9865    3.7979    0.0985 C   0  0  0  0  0
    3.0961    5.6310    0.2820 C   0  0  0  0  0
    2.8439    6.6107    1.4053 C   0  0  0  0  0
    2.7559    7.9860    1.2949 C   0  0  0  0  0
    2.8528    8.6585   -0.0286 C   0  0  0  0  0
    3.4498    7.6758   -1.0763 C   0  0  0  0  0
    2.8528    6.3174   -1.0118 N   0  0  0  0  0
    3.2297    8.2286   -2.4580 C   0  0  0  0  0
    2.0745    8.5214   -3.0216 N   0  0  0  0  0
    2.3864    8.9864   -4.2739 C   0  0  0  0  0
    3.7517    8.9879   -4.4939 C   0  0  0  0  0
    4.2663    8.4894   -3.3178 N   0  0  0  0  0
    4.5585    9.4036   -5.6395 C   0  0  0  0  0
    4.0717   10.3706   -6.5341 C   0  0  0  0  0
    4.8372   10.7806   -7.6294 C   0  0  0  0  0
    6.0916   10.2234   -7.8354 C   0  0  0  0  0
    6.5942    9.2619   -6.9689 C   0  0  0  0  0
    5.8285    8.8512   -5.8739 C   0  0  0  0  0
    6.8261   10.6158   -8.8840 F   0  0  0  0  0
    2.5565    8.5238    2.5921 C   0  0  0  0  0
    2.4034    9.8256    3.1066 C   0  0  0  0  0
    2.2367   10.0028    4.4846 C   0  0  0  0  0
    2.2191    8.9070    5.3446 C   0  0  0  0  0
    2.3573    7.6044    4.8564 C   0  0  0  0  0
    2.5202    7.4431    3.4753 C   0  0  0  0  0
    2.6587    6.2931    2.7285 N   0  0  0  0  0
    2.1323    4.4531    0.3914 C   0  0  0  0  0
    0.8454    4.3285   -0.1183 C   0  0  0  0  0
    0.3821    3.1025    0.2562 N   0  0  0  0  0
    1.2475    2.4180    1.0197 N   0  0  0  0  0
    2.3052    3.2268    1.0966 C   0  0  0  0  0
   -0.8889    2.5144   -0.0905 C   0  0  0  0  0
   11.0371    3.5312    4.2521 H   0  0  0  0  0
   10.3399    2.5723    2.9246 H   0  0  0  0  0
    9.2818    3.2644    4.1468 H   0  0  0  0  0
   10.9650    4.8634    2.1436 H   0  0  0  0  0
    9.9032    5.5899    3.3494 H   0  0  0  0  0
    5.3007    5.9629    2.0560 H   0  0  0  0  0
    4.1866    3.9082   -1.5784 H   0  0  0  0  0
    7.9274    3.2668   -0.0091 H   0  0  0  0  0
    1.8466    8.9837   -0.3245 H   0  0  0  0  0
    3.4794    9.5563    0.0394 H   0  0  0  0  0
    4.5315    7.5920   -0.9047 H   0  0  0  0  0
    1.8483    6.4640   -1.1097 H   0  0  0  0  0
    1.6058    9.2931   -4.9577 H   0  0  0  0  0
    5.2446    8.3498   -3.1111 H   0  0  0  0  0
    3.0948   10.8246   -6.3830 H   0  0  0  0  0
    4.4616   11.5300   -8.3189 H   0  0  0  0  0
    7.5738    8.8327   -7.1534 H   0  0  0  0  0
    6.2340    8.0801   -5.2245 H   0  0  0  0  0
    2.4167   10.6861    2.4442 H   0  0  0  0  0
    2.1209   11.0064    4.8861 H   0  0  0  0  0
    2.0925    9.0659    6.4134 H   0  0  0  0  0
    2.3383    6.7535    5.5297 H   0  0  0  0  0
    2.6424    5.3580    3.1144 H   0  0  0  0  0
    0.2391    4.9965   -0.7137 H   0  0  0  0  0
    3.1655    2.8905    1.6629 H   0  0  0  0  0
   -1.5622    3.2958   -0.4516 H   0  0  0  0  0
   -1.3132    2.0426    0.7986 H   0  0  0  0  0
   -0.7168    1.7727   -0.8747 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 11 50  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 41 67  1  0  0  0
 42 68  1  0  0  0
 42 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3323076

>  <PubChem CID>
118710527

>  <Formula>
C32H28FN7O2

>  <Molecular Weight>
561.621000

>  <IUPAC Name>
ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC(=CN=C1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=CN=C1)[C@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C

>  <InChI Std. ID>
InChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-21(15-34-14-20)32(22-16-36-40(2)18-22)29-25(24-6-4-5-7-26(24)37-29)13-27(39-32)30-35-17-28(38-30)19-8-10-23(33)11-9-19/h4-12,14-18,27,37,39H,3,13H2,1-2H3,(H,35,38)/t27-,32-/m1/s1

>  <InChI Key>
LCZYYOYHXREMSJ-WXGMZPBLSA-N

