
 CHEMBL598105

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2337    1.3581   -0.4077 C   0  0  0  0  0
    2.5487    0.7416   -0.1374 N   0  0  0  0  0
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    7.0379   -1.0884   -3.0422 C   0  0  0  0  0
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    5.5342   -0.0856   -1.3929 C   0  0  0  0  0
    5.1688    1.1350   -0.5514 C   0  0  0  0  0
    3.6675    1.6406   -0.5583 C   0  0  0  0  0
    3.5607    2.9543    0.2961 C   0  0  0  0  0
    4.8832    3.5223    0.8102 C   0  0  0  0  0
    5.6402    2.4343    1.5423 C   0  0  0  0  0
    6.1980    2.6030    2.8281 C   0  0  0  0  0
    6.9211    1.5343    3.3851 C   0  0  0  0  0
    7.0876    0.3348    2.6945 C   0  0  0  0  0
    6.5290    0.1725    1.4298 C   0  0  0  0  0
    5.7940    1.2088    0.8432 C   0  0  0  0  0
    6.0371    3.8327    3.6170 C   0  0  0  0  0
    7.1213    4.6985    3.8279 C   0  0  0  0  0
    6.9724    5.8621    4.5858 C   0  0  0  0  0
    5.7335    6.1772    5.1431 C   0  0  0  0  0
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    4.7979    4.1559    4.1950 C   0  0  0  0  0
    3.3657    5.6511    5.5124 C   0  0  0  0  0
    2.3310    5.9220    5.9654 N   0  0  0  0  0
    8.0978   -0.9671   -3.8980 O   0  0  0  0  0
    6.8383   -3.6863   -3.8444 Cl  0  0  0  0  0
    1.0937    2.3014    0.1276 H   0  0  0  0  0
    0.4234    0.7069   -0.0585 H   0  0  0  0  0
    1.0855    1.5448   -1.4776 H   0  0  0  0  0
    2.4726   -0.5105   -1.8581 H   0  0  0  0  0
    1.6382   -1.1118   -0.4317 H   0  0  0  0  0
    4.0079   -1.2998    0.6969 H   0  0  0  0  0
    3.3646   -2.5252   -0.3650 H   0  0  0  0  0
    4.7836   -3.3730   -1.9546 H   0  0  0  0  0
    7.1703    0.9479   -2.3649 H   0  0  0  0  0
    5.6892    1.9433   -1.0927 H   0  0  0  0  0
    3.4682    1.9123   -1.6063 H   0  0  0  0  0
    3.0365    3.7226   -0.2862 H   0  0  0  0  0
    2.9458    2.7724    1.1895 H   0  0  0  0  0
    5.4974    3.9028   -0.0149 H   0  0  0  0  0
    4.6664    4.3838    1.4472 H   0  0  0  0  0
    7.3564    1.6308    4.3784 H   0  0  0  0  0
    7.6510   -0.4777    3.1464 H   0  0  0  0  0
    6.6799   -0.7742    0.9181 H   0  0  0  0  0
    8.0936    4.4666    3.3960 H   0  0  0  0  0
    7.8231    6.5218    4.7396 H   0  0  0  0  0
    5.6259    7.0883    5.7287 H   0  0  0  0  0
    3.9494    3.4877    4.0477 H   0  0  0  0  0
    8.4601   -0.0688   -3.8396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
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 21 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL598105

>  <PubChem CID>
46231994

>  <Formula>
C26H23ClN2O

>  <Molecular Weight>
414.933000

>  <IUPAC Name>
3-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]benzonitrile

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC2=CC(=C(C=C2C3C1CCC4=C(C=CC=C34)C5=CC=CC(=C5)C#N)O)Cl

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=C(C=CC=C34)C5=CC=CC(=C5)C#N)O)Cl

>  <InChI Std. ID>
InChI=1S/C26H23ClN2O/c1-29-11-10-18-13-23(27)25(30)14-22(18)26-21-7-3-6-19(20(21)8-9-24(26)29)17-5-2-4-16(12-17)15-28/h2-7,12-14,24,26,30H,8-11H2,1H3/t24-,26+/m0/s1

>  <InChI Key>
ALORGORVZSRMKI-AZGAKELHSA-N

