
 BDBM86275

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7050   -1.1745    0.5817 C   0  0  0  0  0
    2.1490   -0.8410    0.3473 C   0  0  0  0  0
    2.6279    0.4540    0.5555 C   0  0  0  0  0
    3.9650    0.7512    0.3096 C   0  0  0  0  0
    4.8280   -0.2405   -0.1596 C   0  0  0  0  0
    4.3753   -1.5520   -0.3940 C   0  0  0  0  0
    3.0273   -1.8338   -0.1171 C   0  0  0  0  0
    5.3737   -2.6050   -0.8834 C   0  0  0  0  0
    6.1051   -2.2666   -2.2199 C   0  0  0  0  0
    5.2746   -2.0850   -3.4226 N   0  0  0  0  0
    4.7187   -3.3600   -3.9005 C   0  0  0  0  0
    3.6351   -3.9183   -2.9778 C   0  0  0  0  0
    4.1613   -4.7200   -1.8025 C   0  0  0  0  0
    3.8610   -6.0979   -1.6460 C   0  0  0  0  0
    4.2820   -6.7841   -0.5015 C   0  0  0  0  0
    4.9925   -6.1273    0.4944 C   0  0  0  0  0
    5.3182   -4.7881    0.3576 C   0  0  0  0  0
    4.9292   -4.0706   -0.7961 C   0  0  0  0  0
    5.3588   -6.8490    1.5981 O   0  0  0  0  0
    4.0047   -8.1149   -0.3167 O   0  0  0  0  0
    2.8968   -7.0896   -2.9641 Br  0  0  0  0  0
    6.0646   -1.4614   -4.4888 C   0  0  0  0  0
    0.1753   -0.3471    1.0659 H   0  0  0  0  0
    0.6169   -2.0507    1.2325 H   0  0  0  0  0
    0.2099   -1.3832   -0.3724 H   0  0  0  0  0
    1.9642    1.2386    0.9100 H   0  0  0  0  0
    4.3370    1.7582    0.4789 H   0  0  0  0  0
    5.8678    0.0244   -0.3376 H   0  0  0  0  0
    2.6310   -2.8355   -0.2647 H   0  0  0  0  0
    6.1880   -2.5276   -0.1431 H   0  0  0  0  0
    6.6549   -1.3312   -2.0492 H   0  0  0  0  0
    6.8769   -3.0265   -2.4102 H   0  0  0  0  0
    5.5056   -4.1035   -4.0846 H   0  0  0  0  0
    4.2312   -3.1743   -4.8673 H   0  0  0  0  0
    2.9874   -3.1133   -2.6128 H   0  0  0  0  0
    2.9646   -4.5157   -3.6000 H   0  0  0  0  0
    5.8792   -4.2853    1.1415 H   0  0  0  0  0
    5.8044   -6.2499    2.2219 H   0  0  0  0  0
    4.3974   -8.3361    0.5511 H   0  0  0  0  0
    6.4387   -0.4818   -4.1702 H   0  0  0  0  0
    5.4446   -1.2794   -5.3742 H   0  0  0  0  0
    6.9194   -2.0799   -4.7858 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 28  1  0  0  0
  6  7  2  0  0  0
  6  8  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>
BDBM86275

>  <PubChem CID>
57340520

>  <Formula>
C18H20BrNO2

>  <Molecular Weight>
362.267000

>  <IUPAC Name>
(5S)-9-bromo-3-methyl-5-(3-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=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Br)C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)[C@@H]2CN(CCC3=C(C(=C(C=C23)O)O)Br)C

>  <InChI Std. ID>
InChI=1S/C18H20BrNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1

>  <InChI Key>
KAWHMWCFXIXOBJ-HNNXBMFYSA-N

