
 HMS3266K12

 62 64  0  0  0  0  0  0  0  0999 V2000
    9.6838    7.5375    1.8718 C   0  0  0  0  0
    8.3746    7.1655    2.5589 C   0  0  0  0  0
    7.1652    7.0690    1.6133 C   0  0  0  0  0
    6.8438    8.4143    0.9355 C   0  0  0  0  0
    5.6551    8.3002    0.1535 O   0  0  0  0  0
    7.3687    6.0176    0.6196 N   0  0  0  0  0
    7.0519    4.6988    0.8594 C   0  0  0  0  0
    6.6510    4.3040    1.9548 O   0  0  0  0  0
    7.3372    3.7160   -0.2858 C   0  0  0  0  0
    8.7577    3.1675   -0.0701 C   0  0  0  0  0
    9.1984    2.3152   -1.1902 N   0  0  0  0  0
    9.2556    3.0857   -2.4675 C   0  0  0  0  0
    9.3569    2.0854   -3.6854 C   0  0  0  0  0
    9.2089    2.8098   -4.9803 C   0  0  0  0  0
    9.5811    2.5238   -6.2730 C   0  0  0  0  0
    9.1675    3.5741   -7.0657 N   0  0  0  0  0
    8.5382    4.5333   -6.3014 C   0  0  0  0  0
    7.9607    5.7638   -6.6226 C   0  0  0  0  0
    7.3883    6.4914   -5.5654 C   0  0  0  0  0
    7.3851    6.0069   -4.2490 C   0  0  0  0  0
    7.9657    4.7706   -3.9464 C   0  0  0  0  0
    8.5463    4.0558   -5.0022 C   0  0  0  0  0
    8.0787    4.0992   -2.6319 C   0  0  0  0  0
    7.1816    4.3296   -1.6554 C   0  0  0  0  0
   10.4913    1.7088   -0.8620 C   0  0  0  0  0
    0.2859   -0.8184   -0.0287 C   0  0  0  0  0
   -0.6514    0.1388   -0.0193 C   0  0  0  0  0
   -1.6170    0.1726    1.0792 C   0  0  0  0  0
   -1.7055   -0.6226    1.9967 O   0  0  0  0  0
   -2.4280    1.2317    0.9587 O   0  0  0  0  0
    1.2476   -0.8558   -1.1402 C   0  0  0  0  0
    1.1907   -0.1364   -2.1230 O   0  0  0  0  0
    2.2024   -1.7865   -0.9558 O   0  0  0  0  0
   10.5005    7.5398    2.6008 H   0  0  0  0  0
    9.6357    8.5362    1.4286 H   0  0  0  0  0
    9.9415    6.8214    1.0852 H   0  0  0  0  0
    8.1643    7.9052    3.3406 H   0  0  0  0  0
    8.5156    6.2037    3.0669 H   0  0  0  0  0
    6.2898    6.7777    2.2081 H   0  0  0  0  0
    7.6470    8.7293    0.2625 H   0  0  0  0  0
    6.6839    9.1917    1.6901 H   0  0  0  0  0
    5.4176    9.1950   -0.1437 H   0  0  0  0  0
    7.6758    6.2917   -0.3048 H   0  0  0  0  0
    6.5996    2.9067   -0.2052 H   0  0  0  0  0
    8.7534    2.5801    0.8581 H   0  0  0  0  0
    9.4715    3.9891    0.0882 H   0  0  0  0  0
   10.1672    3.7046   -2.4615 H   0  0  0  0  0
    8.5651    1.3287   -3.6121 H   0  0  0  0  0
   10.3206    1.5650   -3.6761 H   0  0  0  0  0
   10.0917    1.6738   -6.7053 H   0  0  0  0  0
    9.2996    3.6329   -8.0656 H   0  0  0  0  0
    7.9510    6.1457   -7.6375 H   0  0  0  0  0
    6.9327    7.4571   -5.7758 H   0  0  0  0  0
    6.9341    6.6101   -3.4666 H   0  0  0  0  0
    6.3141    4.9640   -1.8166 H   0  0  0  0  0
   10.4248    1.1495    0.0785 H   0  0  0  0  0
   11.2840    2.4583   -0.7564 H   0  0  0  0  0
   10.7987    0.9818   -1.6191 H   0  0  0  0  0
    0.3441   -1.5639    0.7542 H   0  0  0  0  0
   -0.7314    0.8975   -0.7903 H   0  0  0  0  0
   -3.0239    1.1750    1.7344 H   0  0  0  0  0
    2.1671   -2.2710   -0.1110 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  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
HMS3266K12

>  <PubChem CID>
71296969

>  <Formula>
C24H29N3O6

>  <Molecular Weight>
455.511000

>  <IUPAC Name>
but-2-enedioic acid;N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)

>  <InChI Key>
NOFOWWRHEPHDCY-UHFFFAOYSA-N

