
 CHEMBL604127

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2497    0.8842    0.1878 C   0  0  0  0  0
    2.6617    0.4524    0.2336 N   0  0  0  0  0
    2.7346   -0.8532   -0.4485 C   0  0  0  0  0
    4.0377   -1.6223   -0.2373 C   0  0  0  0  0
    5.0615   -1.2621   -1.2787 C   0  0  0  0  0
    5.5518   -2.2664   -2.1356 C   0  0  0  0  0
    6.4604   -1.9646   -3.1501 C   0  0  0  0  0
    6.8901   -0.6523   -3.3201 C   0  0  0  0  0
    6.4404    0.3450   -2.4542 C   0  0  0  0  0
    5.5233    0.0557   -1.4178 C   0  0  0  0  0
    5.1108    1.1792   -0.4739 C   0  0  0  0  0
    3.5733    1.4999   -0.3244 C   0  0  0  0  0
    3.4144    2.8132    0.5313 C   0  0  0  0  0
    4.7163    3.4774    0.9947 C   0  0  0  0  0
    5.6045    2.4311    1.6320 C   0  0  0  0  0
    6.2022    2.5817    2.8949 C   0  0  0  0  0
    6.9652    1.5354    3.4262 C   0  0  0  0  0
    7.1616    0.3639    2.6964 C   0  0  0  0  0
    6.6040    0.2261    1.4255 C   0  0  0  0  0
    5.8088    1.2434    0.8860 C   0  0  0  0  0
    6.0511    3.7821    3.6699 C   0  0  0  0  0
    5.9383    4.7543    4.2899 N   0  0  0  0  0
    7.7533   -0.3373   -4.3329 O   0  0  0  0  0
    7.0151   -3.2375   -4.1738 Cl  0  0  0  0  0
    1.0642    1.7984    0.7577 H   0  0  0  0  0
    0.6039    0.1268    0.6481 H   0  0  0  0  0
    0.9086    1.0479   -0.8407 H   0  0  0  0  0
    2.4998   -0.7521   -1.5169 H   0  0  0  0  0
    1.9520   -1.4949   -0.0205 H   0  0  0  0  0
    4.4338   -1.4810    0.7734 H   0  0  0  0  0
    3.8125   -2.6946   -0.3112 H   0  0  0  0  0
    5.2148   -3.2944   -2.0185 H   0  0  0  0  0
    6.8073    1.3615   -2.5777 H   0  0  0  0  0
    5.4999    2.0683   -0.9967 H   0  0  0  0  0
    3.2144    1.7249   -1.3402 H   0  0  0  0  0
    2.8112    3.5386   -0.0287 H   0  0  0  0  0
    2.8577    2.5994    1.4536 H   0  0  0  0  0
    4.4651    4.2844    1.6902 H   0  0  0  0  0
    5.2439    3.9461    0.1552 H   0  0  0  0  0
    7.4115    1.6252    4.4152 H   0  0  0  0  0
    7.7505   -0.4472    3.1190 H   0  0  0  0  0
    6.7874   -0.6964    0.8809 H   0  0  0  0  0
    7.8723    0.6251   -4.3711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 42  1  0  0  0
 21 22  3  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL604127

>  <PubChem CID>
11439190

>  <Formula>
C20H19ClN2O

>  <Molecular Weight>
338.835000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H19ClN2O/c1-23-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-22)14(15)5-6-18(20)23/h2-4,9-10,18,20,24H,5-8H2,1H3/t18-,20+/m0/s1

>  <InChI Key>
CXUYOOFBSRHYSG-AZUAARDMSA-N

