
 CHEMBL466923

 67 71  0  0  0  0  0  0  0  0999 V2000
   -1.8266   11.3737   -1.7382 C   0  0  0  0  0
   -2.6474   12.4135   -2.1671 C   0  0  0  0  0
   -4.0185   12.2170   -2.3507 C   0  0  0  0  0
   -4.5318   10.9410   -2.0876 C   0  0  0  0  0
   -3.7396    9.8748   -1.6619 C   0  0  0  0  0
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   -4.5975    8.7322   -1.4904 C   0  0  0  0  0
   -5.8924    9.1504   -1.8078 C   0  0  0  0  0
   -5.8200   10.4746   -2.1698 N   0  0  0  0  0
   -7.0054    8.3079   -1.7401 C   0  0  0  0  0
   -6.7900    6.9933   -1.3329 C   0  0  0  0  0
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   -3.1032    6.9936   -0.8071 O   0  0  0  0  0
   -2.9239    5.6911   -0.2419 C   0  0  0  0  0
   -1.4409    5.4208    0.0514 C   0  0  0  0  0
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    0.8687    5.4010   -0.8188 N   0  0  0  0  0
    1.7281    5.6329   -1.9885 C   0  0  0  0  0
    3.2156    5.4511   -1.6430 C   0  0  0  0  0
    4.1428    5.5631   -2.8357 C   0  0  0  0  0
    3.9463    6.5066   -3.8515 C   0  0  0  0  0
    4.8119    6.5707   -4.9493 C   0  0  0  0  0
    5.8962    5.6964   -5.0548 C   0  0  0  0  0
    6.1304    4.7945   -4.0174 C   0  0  0  0  0
    5.2666    4.7319   -2.9169 C   0  0  0  0  0
    6.6948    5.7883   -6.2152 N   0  0  0  0  0
    7.6600    4.8815   -6.6308 C   0  0  0  0  0
    7.9199    3.8215   -6.0666 O   0  0  0  0  0
    8.3072    5.2798   -7.9480 C   0  0  0  0  0
    9.7211    4.7846   -8.1110 C   0  0  0  0  0
   10.0098    3.4207   -8.1446 C   0  0  0  0  0
   11.3301    3.0111   -8.3033 C   0  0  0  0  0
   12.3257    3.9680   -8.4431 C   0  0  0  0  0
   11.9559    5.3016   -8.4202 C   0  0  0  0  0
   10.6830    5.7300   -8.2632 N   0  0  0  0  0
   -0.9830    6.2473    1.1297 O   0  0  0  0  0
   -0.7636   11.5479   -1.5929 H   0  0  0  0  0
   -2.2178   13.3945   -2.3567 H   0  0  0  0  0
   -4.6573   13.0301   -2.6796 H   0  0  0  0  0
   -1.7130    9.2998   -1.1394 H   0  0  0  0  0
   -6.6118   11.0340   -2.4490 H   0  0  0  0  0
   -8.0018    8.6583   -1.9890 H   0  0  0  0  0
   -7.6336    6.3100   -1.2639 H   0  0  0  0  0
   -5.4156    5.5024   -0.7080 H   0  0  0  0  0
   -3.2724    4.9342   -0.9550 H   0  0  0  0  0
   -3.4892    5.6208    0.6951 H   0  0  0  0  0
   -1.3400    4.3829    0.3911 H   0  0  0  0  0
   -0.6358    6.6925   -1.5089 H   0  0  0  0  0
   -0.8569    4.9918   -1.9965 H   0  0  0  0  0
    0.9735    4.4300   -0.5185 H   0  0  0  0  0
    1.5605    6.6538   -2.3490 H   0  0  0  0  0
    1.4520    4.9414   -2.7947 H   0  0  0  0  0
    3.3455    4.4602   -1.1868 H   0  0  0  0  0
    3.5231    6.1913   -0.8940 H   0  0  0  0  0
    3.1142    7.2046   -3.8144 H   0  0  0  0  0
    4.6059    7.3013   -5.7269 H   0  0  0  0  0
    6.9876    4.1280   -4.0237 H   0  0  0  0  0
    5.4836    4.0163   -2.1259 H   0  0  0  0  0
    6.4733    6.5490   -6.8461 H   0  0  0  0  0
    8.3037    6.3732   -8.0364 H   0  0  0  0  0
    7.6887    4.8874   -8.7638 H   0  0  0  0  0
    9.2233    2.6811   -8.0238 H   0  0  0  0  0
   11.5760    1.9532   -8.3085 H   0  0  0  0  0
   13.3638    3.6816   -8.5642 H   0  0  0  0  0
   12.6975    6.0875   -8.5296 H   0  0  0  0  0
   -0.0186    6.3354    0.9862 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
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 28 29  2  0  0  0
 30 31  1  0  0  0
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 30 62  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL466923

>  <PubChem CID>
44574720

>  <Formula>
C30H30N4O3

>  <Molecular Weight>
494.595000

>  <IUPAC Name>
N-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OCC(CNCCC4=CC=C(C=C4)NC(=O)CC5=CC=CC=N5)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OC[C@H](CNCCC4=CC=C(C=C4)NC(=O)CC5=CC=CC=N5)O

>  <InChI Std. ID>
InChI=1S/C30H30N4O3/c35-24(20-37-28-10-5-9-27-30(28)25-7-1-2-8-26(25)34-27)19-31-17-15-21-11-13-22(14-12-21)33-29(36)18-23-6-3-4-16-32-23/h1-14,16,24,31,34-35H,15,17-20H2,(H,33,36)/t24-/m0/s1

>  <InChI Key>
AGRJTCRVGVQVTB-DEOSSOPVSA-N

