
 BDBM86264

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.1138    0.5385    1.2126 C   0  0  0  0  0
    2.5085    0.2862    0.7234 C   0  0  0  0  0
    3.1358    1.2108   -0.1141 C   0  0  0  0  0
    4.4305    0.9767   -0.5883 C   0  0  0  0  0
    5.1351   -0.1920   -0.2489 C   0  0  0  0  0
    4.4955   -1.1058    0.6040 C   0  0  0  0  0
    3.1965   -0.8773    1.0728 C   0  0  0  0  0
    6.5756   -0.3782   -0.7386 C   0  0  0  0  0
    6.8374   -0.0838   -2.2502 C   0  0  0  0  0
    6.0415   -0.8401   -3.2338 N   0  0  0  0  0
    6.4350   -2.2576   -3.2927 C   0  0  0  0  0
    6.0777   -3.0398   -2.0271 C   0  0  0  0  0
    7.1034   -2.9159   -0.9166 C   0  0  0  0  0
    7.8550   -4.0273   -0.4598 C   0  0  0  0  0
    8.7336   -3.8836    0.6197 C   0  0  0  0  0
    8.8789   -2.6569    1.2550 C   0  0  0  0  0
    8.1740   -1.5490    0.8139 C   0  0  0  0  0
    7.2928   -1.6561   -0.2838 C   0  0  0  0  0
    9.7406   -2.5865    2.3162 O   0  0  0  0  0
    9.4720   -4.9388    1.0919 O   0  0  0  0  0
    7.7334   -5.7469   -1.2815 Br  0  0  0  0  0
    6.1785   -0.2359   -4.5630 C   0  0  0  0  0
    1.0475    1.5290    1.6742 H   0  0  0  0  0
    0.8140   -0.1976    1.9656 H   0  0  0  0  0
    0.4073    0.4817    0.3790 H   0  0  0  0  0
    2.6210    2.1242   -0.4037 H   0  0  0  0  0
    4.8825    1.7314   -1.2271 H   0  0  0  0  0
    4.9889   -2.0217    0.9190 H   0  0  0  0  0
    2.7307   -1.6196    1.7177 H   0  0  0  0  0
    7.1093    0.4417   -0.2306 H   0  0  0  0  0
    6.6331    0.9845   -2.4039 H   0  0  0  0  0
    7.9097   -0.2044   -2.4639 H   0  0  0  0  0
    7.4999   -2.3697   -3.5375 H   0  0  0  0  0
    5.8740   -2.7268   -4.1120 H   0  0  0  0  0
    5.0910   -2.7437   -1.6521 H   0  0  0  0  0
    5.9319   -4.0821   -2.3209 H   0  0  0  0  0
    8.2992   -0.5915    1.3146 H   0  0  0  0  0
    9.7057   -1.6854    2.6813 H   0  0  0  0  0
    9.9847   -4.5731    1.8399 H   0  0  0  0  0
    5.8298    0.8026   -4.5524 H   0  0  0  0  0
    5.5541   -0.7623   -5.2934 H   0  0  0  0  0
    7.2149   -0.2507   -4.9185 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 22  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
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
BDBM86264

>  <PubChem CID>
57340511

>  <Formula>
C18H20BrNO2

>  <Molecular Weight>
362.267000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C18H20BrNO2/c1-11-3-5-12(6-4-11)15-10-20(2)8-7-13-14(15)9-16(21)18(22)17(13)19/h3-6,9,15,21-22H,7-8,10H2,1-2H3

>  <InChI Key>
LBIPTTYQIBCFPG-UHFFFAOYSA-N

