
 BDBM86281

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.7553   -0.7411    0.7782 C   0  0  0  0  0
    2.2062   -0.6779    0.4070 C   0  0  0  0  0
    2.5869   -0.3467   -0.8948 C   0  0  0  0  0
    3.9379   -0.3144   -1.2577 C   0  0  0  0  0
    4.9477   -0.6402   -0.3405 C   0  0  0  0  0
    4.5490   -0.9693    0.9684 C   0  0  0  0  0
    3.1991   -0.9977    1.3348 C   0  0  0  0  0
    6.4383   -0.5825   -0.6932 C   0  0  0  0  0
    6.8487   -0.2264   -2.1593 C   0  0  0  0  0
    6.3160   -1.0469   -3.2720 N   0  0  0  0  0
    6.7714   -2.4495   -3.2191 C   0  0  0  0  0
    6.2919   -3.2371   -1.9928 C   0  0  0  0  0
    7.2025   -3.0498   -0.7975 C   0  0  0  0  0
    8.0186   -4.0905   -0.2922 C   0  0  0  0  0
    8.8560   -3.8527    0.8027 C   0  0  0  0  0
    8.8999   -2.5985    1.4009 C   0  0  0  0  0
    8.1156   -1.5618    0.9210 C   0  0  0  0  0
    7.2613   -1.7720   -0.1821 C   0  0  0  0  0
    9.7461   -2.4294    2.4634 O   0  0  0  0  0
    9.6648   -4.8346    1.3164 O   0  0  0  0  0
    8.0488   -5.8306   -1.0763 Br  0  0  0  0  0
    6.6923   -0.4689   -4.5765 C   0  0  0  0  0
    6.0103    0.8445   -4.8397 C   0  0  0  0  0
    6.6487    1.9891   -5.1188 C   0  0  0  0  0
    0.2018    0.0803    0.3110 H   0  0  0  0  0
    0.6194   -0.6504    1.8609 H   0  0  0  0  0
    0.3256   -1.6926    0.4502 H   0  0  0  0  0
    1.8339   -0.1092   -1.6430 H   0  0  0  0  0
    4.1757   -0.0392   -2.2813 H   0  0  0  0  0
    5.2890   -1.2156    1.7262 H   0  0  0  0  0
    2.9321   -1.2714    2.3530 H   0  0  0  0  0
    6.7837    0.2960   -0.1241 H   0  0  0  0  0
    6.5119    0.8081   -2.3050 H   0  0  0  0  0
    7.9462   -0.1949   -2.2233 H   0  0  0  0  0
    7.8635   -2.5123   -3.3181 H   0  0  0  0  0
    6.3476   -2.9660   -4.0909 H   0  0  0  0  0
    5.2607   -2.9787   -1.7280 H   0  0  0  0  0
    6.2219   -4.2888   -2.2815 H   0  0  0  0  0
    8.1597   -0.5832    1.3917 H   0  0  0  0  0
    9.6754   -1.5088    2.7702 H   0  0  0  0  0
   10.1343   -4.4107    2.0618 H   0  0  0  0  0
    6.3681   -1.1410   -5.3817 H   0  0  0  0  0
    7.7827   -0.3755   -4.6625 H   0  0  0  0  0
    4.9233    0.8391   -4.8014 H   0  0  0  0  0
    7.7317    2.0410   -5.1687 H   0  0  0  0  0
    6.0928    2.9043   -5.2973 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  8  1  0  0  0
  6  7  2  0  0  0
  6 30  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>
BDBM86281

>  <PubChem CID>
57340524

>  <Formula>
C20H22BrNO2

>  <Molecular Weight>
388.305000

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

>  <XlogP>
4.7

>  <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)CC=C

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

>  <InChI Std. ID>
InChI=1S/C20H22BrNO2/c1-3-9-22-10-8-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-13(2)5-7-14/h3-7,11,17,23-24H,1,8-10,12H2,2H3

>  <InChI Key>
MOEBYVAWAFLVIS-UHFFFAOYSA-N

