
 CHEMBL1809038

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.1229    1.9659   -5.0991 C   0  0  0  0  0
    5.5404    2.5101   -4.9832 C   0  0  0  0  0
    6.3816    1.2440   -4.9638 C   0  0  0  0  0
    5.5433    0.2671   -4.2876 N   0  0  0  0  0
    4.1589    0.7160   -4.2276 C   0  0  0  0  0
    6.0633   -0.9460   -3.8857 C   0  0  0  0  0
    7.2414   -1.2331   -4.1154 O   0  0  0  0  0
    5.1549   -1.8724   -3.0604 C   0  0  0  0  0
    5.2598   -1.4178   -1.6062 C   0  0  0  0  0
    4.7346   -2.3307   -0.5791 N   0  0  0  0  0
    4.9054   -3.7944   -0.7777 C   0  0  0  0  0
    3.6066   -4.6420   -0.4813 C   0  0  0  0  0
    3.9002   -6.0920   -0.7344 C   0  0  0  0  0
    3.3822   -7.2717   -0.2530 C   0  0  0  0  0
    4.1027   -8.3084   -0.8174 N   0  0  0  0  0
    5.0674   -7.8146   -1.6753 C   0  0  0  0  0
    6.0442   -8.4159   -2.4811 C   0  0  0  0  0
    6.8934   -7.5669   -3.2138 C   0  0  0  0  0
    6.7701   -6.1731   -3.1615 C   0  0  0  0  0
    5.7864   -5.5891   -2.3626 C   0  0  0  0  0
    4.9455   -6.4358   -1.6244 C   0  0  0  0  0
    5.4759   -4.1560   -2.1735 C   0  0  0  0  0
    5.5654   -3.3033   -3.2059 C   0  0  0  0  0
    3.8776   -9.7126   -0.5273 C   0  0  0  0  0
    4.9780  -10.3187    0.3356 C   0  0  0  0  0
    4.6268  -11.6527    0.6942 O   0  0  0  0  0
    4.6243   -1.9317    0.7754 C   0  0  0  0  0
    4.3108   -2.7325    1.6546 O   0  0  0  0  0
    4.9422   -0.6098    1.0184 N   0  0  0  0  0
    5.0120    0.0649    2.2565 C   0  0  0  0  0
    4.6354   -0.4863    3.4804 C   0  0  0  0  0
    4.7656    0.2572    4.6590 C   0  0  0  0  0
    5.2686    1.5565    4.6227 C   0  0  0  0  0
    5.6411    2.1183    3.4060 C   0  0  0  0  0
    5.5105    1.3766    2.2303 C   0  0  0  0  0
    3.3613    2.6818   -4.7783 H   0  0  0  0  0
    3.9180    1.6906   -6.1408 H   0  0  0  0  0
    5.6529    3.0521   -4.0364 H   0  0  0  0  0
    5.8106    3.1843   -5.8003 H   0  0  0  0  0
    6.5791    0.8771   -5.9772 H   0  0  0  0  0
    7.3333    1.3748   -4.4396 H   0  0  0  0  0
    3.4771   -0.0577   -4.5898 H   0  0  0  0  0
    3.9213    0.9533   -3.1863 H   0  0  0  0  0
    4.1225   -1.8001   -3.4165 H   0  0  0  0  0
    4.7202   -0.4683   -1.5202 H   0  0  0  0  0
    6.3078   -1.2169   -1.3416 H   0  0  0  0  0
    5.6758   -4.0945   -0.0496 H   0  0  0  0  0
    2.7940   -4.3137   -1.1420 H   0  0  0  0  0
    3.2589   -4.5167    0.5471 H   0  0  0  0  0
    2.5823   -7.4636    0.4506 H   0  0  0  0  0
    6.1568   -9.4930   -2.5398 H   0  0  0  0  0
    7.6703   -8.0059   -3.8369 H   0  0  0  0  0
    7.4518   -5.5514   -3.7355 H   0  0  0  0  0
    5.8979   -3.6341   -4.1867 H   0  0  0  0  0
    3.7861  -10.2450   -1.4810 H   0  0  0  0  0
    2.9074   -9.8094   -0.0256 H   0  0  0  0  0
    5.1231   -9.7390    1.2532 H   0  0  0  0  0
    5.9304  -10.3531   -0.2027 H   0  0  0  0  0
    5.3395  -11.9889    1.2659 H   0  0  0  0  0
    5.2984   -0.0726    0.2505 H   0  0  0  0  0
    4.2403   -1.4942    3.5551 H   0  0  0  0  0
    4.4740   -0.1868    5.6084 H   0  0  0  0  0
    5.3716    2.1265    5.5418 H   0  0  0  0  0
    6.0367    3.1297    3.3711 H   0  0  0  0  0
    5.8160    1.8378    1.2947 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 27  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  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 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1809038

>  <PubChem CID>
56680574

>  <Formula>
C28H30N4O3

>  <Molecular Weight>
470.573000

>  <IUPAC Name>
(6aR,9R)-4-(2-hydroxyethyl)-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(C1)C(=O)C2CN(C3CC4=CN(C5=CC=CC(=C45)C3=C2)CCO)C(=O)NC6=CC=CC=C6

>  <Isomeric SMILES>
C1CCN(C1)C(=O)[C@H]2CN([C@@H]3CC4=CN(C5=CC=CC(=C45)C3=C2)CCO)C(=O)NC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C28H30N4O3/c33-14-13-31-17-19-16-25-23(22-9-6-10-24(31)26(19)22)15-20(27(34)30-11-4-5-12-30)18-32(25)28(35)29-21-7-2-1-3-8-21/h1-3,6-10,15,17,20,25,33H,4-5,11-14,16,18H2,(H,29,35)/t20-,25-/m1/s1

>  <InChI Key>
JLYWDONWNIMGQM-CJFMBICVSA-N

