
 CHEMBL1193219

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.7083   -1.0991    0.3654 C   0  0  0  0  0
    2.1695   -0.7909    0.2186 C   0  0  0  0  0
    2.6704    0.4756    0.5279 C   0  0  0  0  0
    4.0276    0.7452    0.3776 C   0  0  0  0  0
    4.8910   -0.2473   -0.0891 C   0  0  0  0  0
    4.4190   -1.5329   -0.4128 C   0  0  0  0  0
    3.0491   -1.7869   -0.2372 C   0  0  0  0  0
    5.4188   -2.5879   -0.8918 C   0  0  0  0  0
    6.1682   -2.2397   -2.2113 C   0  0  0  0  0
    5.3723   -2.0853   -3.4307 N   0  0  0  0  0
    4.8622   -3.3631   -3.9255 C   0  0  0  0  0
    3.7472   -3.9376   -3.0555 C   0  0  0  0  0
    4.2298   -4.7094   -1.8405 C   0  0  0  0  0
    3.9079   -6.0814   -1.6738 C   0  0  0  0  0
    4.2803   -6.7576   -0.5075 C   0  0  0  0  0
    4.9608   -6.0941    0.5043 C   0  0  0  0  0
    5.3018   -4.7585    0.3622 C   0  0  0  0  0
    4.9632   -4.0507   -0.8141 C   0  0  0  0  0
    5.2809   -6.8038    1.6295 O   0  0  0  0  0
    3.9811   -8.0835   -0.3188 O   0  0  0  0  0
    3.0551   -6.9770   -2.8931 Cl  0  0  0  0  0
    0.1444   -0.2224    0.7002 H   0  0  0  0  0
    0.5627   -1.8958    1.1016 H   0  0  0  0  0
    0.2925   -1.4161   -0.5966 H   0  0  0  0  0
    2.0080    1.2596    0.8862 H   0  0  0  0  0
    4.4150    1.7308    0.6218 H   0  0  0  0  0
    5.9466   -0.0062   -0.1923 H   0  0  0  0  0
    2.6367   -2.7689   -0.4552 H   0  0  0  0  0
    6.2245   -2.5203   -0.1414 H   0  0  0  0  0
    6.6876   -1.2844   -2.0642 H   0  0  0  0  0
    6.9647   -2.9759   -2.3861 H   0  0  0  0  0
    5.9621   -1.6730   -4.1539 H   0  0  0  0  0
    5.6730   -4.0863   -4.0772 H   0  0  0  0  0
    4.4371   -3.1640   -4.9171 H   0  0  0  0  0
    3.0594   -3.1466   -2.7353 H   0  0  0  0  0
    3.1327   -4.5647   -3.7072 H   0  0  0  0  0
    5.8356   -4.2501    1.1616 H   0  0  0  0  0
    5.7091   -6.2019    2.2623 H   0  0  0  0  0
    4.3385   -8.3004    0.5649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  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 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1193219

>  <PubChem CID>
10357641

>  <Formula>
C17H18ClNO2

>  <Molecular Weight>
303.786000

>  <IUPAC Name>
9-chloro-5-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2CNCCC3=C(C(=C(C=C23)O)O)Cl

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2CNCCC3=C(C(=C(C=C23)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C17H18ClNO2/c1-10-3-2-4-11(7-10)14-9-19-6-5-12-13(14)8-15(20)17(21)16(12)18/h2-4,7-8,14,19-21H,5-6,9H2,1H3

>  <InChI Key>
QCRYFTXYPJTHHB-UHFFFAOYSA-N

