
 Cl-Apb

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9426   -0.3410   -1.4596 C   0  0  0  0  0
    1.8615    0.2227   -0.6620 C   0  0  0  0  0
    3.0705    0.9624   -1.1568 C   0  0  0  0  0
    4.3373    0.4155   -0.6284 N   0  0  0  0  0
    4.5608   -0.9545   -1.1358 C   0  0  0  0  0
    5.7902   -1.6612   -0.5530 C   0  0  0  0  0
    7.0436   -1.3311   -1.3334 C   0  0  0  0  0
    7.6804   -2.2829   -2.1634 C   0  0  0  0  0
    8.8091   -1.9200   -2.9024 C   0  0  0  0  0
    9.3143   -0.6266   -2.8285 C   0  0  0  0  0
    8.7046    0.3254   -2.0244 C   0  0  0  0  0
    7.5595   -0.0115   -1.2731 C   0  0  0  0  0
    6.8814    1.0852   -0.4416 C   0  0  0  0  0
    5.4346    1.3512   -0.9740 C   0  0  0  0  0
    7.0960    0.9677    1.0706 C   0  0  0  0  0
    8.3860    0.7145    1.5765 C   0  0  0  0  0
    8.6254    0.6375    2.9515 C   0  0  0  0  0
    7.5821    0.8224    3.8517 C   0  0  0  0  0
    6.3025    1.0900    3.3764 C   0  0  0  0  0
    6.0642    1.1696    2.0006 C   0  0  0  0  0
   10.4158   -0.3317   -3.5857 O   0  0  0  0  0
    9.4412   -2.8129   -3.7293 O   0  0  0  0  0
    7.0736   -3.9001   -2.3251 Cl  0  0  0  0  0
    0.0910   -0.8677   -1.0396 H   0  0  0  0  0
    1.0243   -0.3006   -2.5404 H   0  0  0  0  0
    1.7428    0.1530    0.4174 H   0  0  0  0  0
    2.9522    1.9974   -0.8117 H   0  0  0  0  0
    3.0903    0.9951   -2.2534 H   0  0  0  0  0
    4.5896   -0.9655   -2.2336 H   0  0  0  0  0
    3.7064   -1.5736   -0.8381 H   0  0  0  0  0
    5.9258   -1.4278    0.5082 H   0  0  0  0  0
    5.5937   -2.7371   -0.5534 H   0  0  0  0  0
    9.1019    1.3359   -1.9803 H   0  0  0  0  0
    7.4077    2.0228   -0.6851 H   0  0  0  0  0
    5.1525    2.3398   -0.5845 H   0  0  0  0  0
    5.4827    1.4630   -2.0671 H   0  0  0  0  0
    9.2265    0.5697    0.9019 H   0  0  0  0  0
    9.6282    0.4315    3.3167 H   0  0  0  0  0
    7.7652    0.7591    4.9210 H   0  0  0  0  0
    5.4832    1.2365    4.0752 H   0  0  0  0  0
    5.0486    1.3830    1.6776 H   0  0  0  0  0
   10.6498    0.6014   -3.4419 H   0  0  0  0  0
   10.1807   -2.3121   -4.1266 H   0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
Cl-Apb

>  <PubChem CID>
1225

>  <Formula>
C19H20ClNO2

>  <Molecular Weight>
329.824000

>  <IUPAC Name>
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl

>  <Isomeric SMILES>
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2

>  <InChI Key>
HJWHHQIVUHOBQN-UHFFFAOYSA-N

