
 CHEMBL604316

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.1308    0.9721    0.0076 C   0  0  0  0  0
    2.5151    0.4693    0.1227 N   0  0  0  0  0
    2.5776   -0.8107   -0.5985 C   0  0  0  0  0
    3.8431   -1.6151   -0.3221 C   0  0  0  0  0
    4.9137   -1.2859   -1.3234 C   0  0  0  0  0
    5.3800   -2.2978   -2.1842 C   0  0  0  0  0
    6.3718   -2.0354   -3.1283 C   0  0  0  0  0
    6.9158   -0.7576   -3.2163 C   0  0  0  0  0
    6.4641    0.2527   -2.3660 C   0  0  0  0  0
    5.4479    0.0084   -1.4137 C   0  0  0  0  0
    5.0380    1.1420   -0.4763 C   0  0  0  0  0
    3.5056    1.4963   -0.3218 C   0  0  0  0  0
    3.3586    2.7297    0.6355 C   0  0  0  0  0
    4.6585    3.4288    1.0421 C   0  0  0  0  0
    5.6273    2.4161    1.6083 C   0  0  0  0  0
    6.3664    2.5907    2.7937 C   0  0  0  0  0
    7.2199    1.5731    3.2411 C   0  0  0  0  0
    7.3612    0.3963    2.5107 C   0  0  0  0  0
    6.6599    0.2264    1.3193 C   0  0  0  0  0
    5.7913    1.2239    0.8545 C   0  0  0  0  0
    6.3054    3.8293    3.6081 C   0  0  0  0  0
    6.8951    3.9387    4.6779 O   0  0  0  0  0
    7.8973   -0.4913   -4.1304 O   0  0  0  0  0
    6.8981   -3.3166   -4.1565 Cl  0  0  0  0  0
    0.9548    1.8578    0.6246 H   0  0  0  0  0
    0.4164    0.2232    0.3699 H   0  0  0  0  0
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    4.9659   -3.3020   -2.1183 H   0  0  0  0  0
    6.9096    1.2428   -2.4299 H   0  0  0  0  0
    5.4207    2.0237   -1.0191 H   0  0  0  0  0
    3.1893    1.8174   -1.3262 H   0  0  0  0  0
    2.6827    3.4637    0.1784 H   0  0  0  0  0
    2.8807    2.4155    1.5752 H   0  0  0  0  0
    5.1174    3.9409    0.1883 H   0  0  0  0  0
    4.3933    4.1998    1.7688 H   0  0  0  0  0
    7.7871    1.6965    4.1625 H   0  0  0  0  0
    8.0293   -0.3852    2.8649 H   0  0  0  0  0
    6.8109   -0.6961    0.7640 H   0  0  0  0  0
    5.7210    4.6738    3.2187 H   0  0  0  0  0
    8.1919    0.4281   -4.0329 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
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  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
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M  END

>  <Chemical Name>
CHEMBL604316

>  <PubChem CID>
46231846

>  <Formula>
C20H20ClNO2

>  <Molecular Weight>
341.835000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H20ClNO2/c1-22-8-7-12-9-17(21)19(24)10-16(12)20-15-4-2-3-13(11-23)14(15)5-6-18(20)22/h2-4,9-11,18,20,24H,5-8H2,1H3/t18-,20+/m0/s1

>  <InChI Key>
DCYQDLXNSVPRHU-AZUAARDMSA-N

