
 CHEMBL394777

 42 45  0  0  0  0  0  0  0  0999 V2000
    4.3330    2.8465    3.5061 C   0  0  0  0  0
    3.0940    3.2595    2.9408 O   0  0  0  0  0
    3.1675    3.8850    1.7223 C   0  0  0  0  0
    2.0518    3.7885    0.8783 C   0  0  0  0  0
    2.0510    4.4028   -0.3772 C   0  0  0  0  0
    3.1609    5.1421   -0.8038 C   0  0  0  0  0
    3.1762    5.7406   -2.1942 C   0  0  0  0  0
    4.4366    6.5589   -2.5384 C   0  0  0  0  0
    5.5989    6.0190   -1.8410 N   0  0  0  0  0
    6.8940    6.3363   -2.4138 C   0  0  0  0  0
    7.4284    7.7526   -2.2292 C   0  0  0  0  0
    7.7259    8.0840   -0.7711 C   0  0  0  0  0
    6.4798    8.4848   -0.0232 C   0  0  0  0  0
    6.4051    9.7966    0.4852 C   0  0  0  0  0
    5.2691   10.2460    1.1505 C   0  0  0  0  0
    4.1907    9.3908    1.3153 C   0  0  0  0  0
    4.2529    8.0857    0.8213 C   0  0  0  0  0
    5.3946    7.5956    0.1484 C   0  0  0  0  0
    5.4643    6.1449   -0.3784 C   0  0  0  0  0
    4.2766    5.2716    0.0487 C   0  0  0  0  0
    4.2680    4.6436    1.3091 C   0  0  0  0  0
    0.6482    2.8891    1.3405 Cl  0  0  0  0  0
    4.1125    2.1414    4.3134 H   0  0  0  0  0
    4.8630    3.6981    3.9435 H   0  0  0  0  0
    4.9594    2.3274    2.7724 H   0  0  0  0  0
    1.1880    4.2953   -1.0301 H   0  0  0  0  0
    2.2910    6.3731   -2.3301 H   0  0  0  0  0
    3.1036    4.9071   -2.9054 H   0  0  0  0  0
    4.2778    7.6173   -2.2992 H   0  0  0  0  0
    4.5737    6.5145   -3.6263 H   0  0  0  0  0
    6.8690    6.1158   -3.4890 H   0  0  0  0  0
    7.6305    5.6292   -2.0092 H   0  0  0  0  0
    6.7445    8.4862   -2.6738 H   0  0  0  0  0
    8.3683    7.8233   -2.7917 H   0  0  0  0  0
    8.2159    7.2486   -0.2564 H   0  0  0  0  0
    8.4479    8.9102   -0.7507 H   0  0  0  0  0
    7.2375   10.4853    0.3540 H   0  0  0  0  0
    5.2251   11.2622    1.5321 H   0  0  0  0  0
    3.2958    9.7334    1.8285 H   0  0  0  0  0
    3.3769    7.4599    0.9759 H   0  0  0  0  0
    6.3476    5.6793    0.0819 H   0  0  0  0  0
    5.1244    4.7832    1.9622 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394777

>  <PubChem CID>
17756110

>  <Formula>
C19H20ClNO

>  <Molecular Weight>
313.825000

>  <IUPAC Name>
3-chloro-2-methoxy-5,6,8,9,10,14b-hexahydroisoquinolino[1,2-a][2]benzazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=C(C=C2CCN3CCCC4=CC=CC=C4C3C2=C1)Cl

>  <Isomeric SMILES>
COC1=C(C=C2CCN3CCCC4=CC=CC=C4C3C2=C1)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClNO/c1-22-18-12-16-14(11-17(18)20)8-10-21-9-4-6-13-5-2-3-7-15(13)19(16)21/h2-3,5,7,11-12,19H,4,6,8-10H2,1H3

>  <InChI Key>
CSMHWQDLHDNUCX-UHFFFAOYSA-N

