
 SKF 83822

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.5174   -2.6015   -0.3469 C   0  0  0  0  0
    0.6593   -2.3432   -1.2406 C   0  0  0  0  0
    0.5250   -1.5672   -2.3925 C   0  0  0  0  0
    1.6340   -1.3138   -3.1954 C   0  0  0  0  0
    2.8872   -1.8269   -2.8512 C   0  0  0  0  0
    3.0598   -2.6127   -1.7031 C   0  0  0  0  0
    1.9242   -2.8472   -0.8997 C   0  0  0  0  0
    4.4292   -3.1377   -1.2561 C   0  0  0  0  0
    5.6710   -2.8368   -2.1578 C   0  0  0  0  0
    5.6711   -3.2997   -3.5656 N   0  0  0  0  0
    5.6496   -4.7713   -3.6727 C   0  0  0  0  0
    4.3433   -5.4047   -3.1768 C   0  0  0  0  0
    4.3756   -5.6870   -1.6907 C   0  0  0  0  0
    4.3839   -7.0076   -1.1824 C   0  0  0  0  0
    4.4330   -7.2257    0.1976 C   0  0  0  0  0
    4.4801   -6.1516    1.0794 C   0  0  0  0  0
    4.4793   -4.8491    0.6049 C   0  0  0  0  0
    4.4262   -4.5979   -0.7835 C   0  0  0  0  0
    4.5310   -6.4318    2.4181 O   0  0  0  0  0
    4.4432   -8.4932    0.7233 O   0  0  0  0  0
    4.3599   -8.3894   -2.2317 Cl  0  0  0  0  0
    6.8461   -2.7376   -4.2579 C   0  0  0  0  0
    6.7810   -2.9246   -5.7472 C   0  0  0  0  0
    7.7507   -3.4858   -6.4827 C   0  0  0  0  0
   -1.4607   -2.3621   -0.8495 H   0  0  0  0  0
   -0.4429   -1.9882    0.5568 H   0  0  0  0  0
   -0.5567   -3.6580   -0.0619 H   0  0  0  0  0
   -0.4408   -1.1545   -2.6728 H   0  0  0  0  0
    1.5264   -0.7109   -4.0935 H   0  0  0  0  0
    3.7223   -1.5959   -3.5079 H   0  0  0  0  0
    2.0165   -3.4316    0.0130 H   0  0  0  0  0
    4.6350   -2.5302   -0.3595 H   0  0  0  0  0
    5.7699   -1.7415   -2.1711 H   0  0  0  0  0
    6.5728   -3.2115   -1.6523 H   0  0  0  0  0
    6.5211   -5.2173   -3.1742 H   0  0  0  0  0
    5.7223   -5.0471   -4.7311 H   0  0  0  0  0
    3.4752   -4.7842   -3.4245 H   0  0  0  0  0
    4.1802   -6.3200   -3.7534 H   0  0  0  0  0
    4.5158   -4.0171    1.3028 H   0  0  0  0  0
    4.5625   -5.5924    2.9086 H   0  0  0  0  0
    4.4745   -8.3656    1.6918 H   0  0  0  0  0
    7.7758   -3.1477   -3.8455 H   0  0  0  0  0
    6.8767   -1.6529   -4.0955 H   0  0  0  0  0
    5.8766   -2.5737   -6.2409 H   0  0  0  0  0
    8.6686   -3.8523   -6.0330 H   0  0  0  0  0
    7.6388   -3.5967   -7.5571 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  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 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
SKF 83822

>  <PubChem CID>
10020353

>  <Formula>
C20H22ClNO2

>  <Molecular Weight>
343.851000

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

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C

>  <InChI Std. ID>
InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3

>  <InChI Key>
HLNOXCRCYMOMLA-UHFFFAOYSA-N

