
 CHEMBL555369

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.5963   -0.0921    1.0365 C   0  0  0  0  0
    2.4884    0.0510    0.0041 C   0  0  0  0  0
    2.7815   -0.6618   -1.3261 C   0  0  0  0  0
    3.0513   -2.0980   -1.1668 N   0  0  0  0  0
    3.2451   -2.8019   -2.4479 C   0  0  0  0  0
    3.3804   -4.3038   -2.1599 C   0  0  0  0  0
    3.4682   -5.1014   -3.4604 C   0  0  0  0  0
    4.4578   -4.5377   -4.4490 C   0  0  0  0  0
    4.8894   -5.3404   -5.5198 C   0  0  0  0  0
    5.7758   -4.8223   -6.4578 C   0  0  0  0  0
    6.2314   -3.5137   -6.3459 C   0  0  0  0  0
    5.8110   -2.7051   -5.3022 C   0  0  0  0  0
    4.9093   -3.2067   -4.3497 C   0  0  0  0  0
    4.4988   -2.3158   -3.2025 C   0  0  0  0  0
    7.1029   -3.0121   -7.2686 O   0  0  0  0  0
    6.2299   -5.5654   -7.5124 O   0  0  0  0  0
    0.8110   -0.6255    0.7671 Br  0  0  0  0  0
    3.3671    0.4860    1.9389 H   0  0  0  0  0
    4.5457    0.2798    0.6367 H   0  0  0  0  0
    3.7434   -1.1330    1.3455 H   0  0  0  0  0
    2.3006    1.1123   -0.1887 H   0  0  0  0  0
    3.6523   -0.1710   -1.7744 H   0  0  0  0  0
    1.9341   -0.5183   -2.0078 H   0  0  0  0  0
    2.2662   -2.5193   -0.6647 H   0  0  0  0  0
    2.3570   -2.6535   -3.0779 H   0  0  0  0  0
    2.5239   -4.6691   -1.5797 H   0  0  0  0  0
    4.2775   -4.4893   -1.5539 H   0  0  0  0  0
    2.4818   -5.1203   -3.9410 H   0  0  0  0  0
    3.7361   -6.1368   -3.2174 H   0  0  0  0  0
    4.5271   -6.3606   -5.6052 H   0  0  0  0  0
    6.1866   -1.6882   -5.2315 H   0  0  0  0  0
    5.3491   -2.2539   -2.5101 H   0  0  0  0  0
    4.3154   -1.3076   -3.5942 H   0  0  0  0  0
    7.2507   -3.7526   -7.8905 H   0  0  0  0  0
    5.8378   -6.4526   -7.4458 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555369

>  <PubChem CID>
13897473

>  <Formula>
C13H18BrNO2

>  <Molecular Weight>
300.196000

>  <IUPAC Name>
6-(2-bromopropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CNC1CCC2=CC(=C(C=C2C1)O)O)Br

>  <Isomeric SMILES>
CC(CNC1CCC2=CC(=C(C=C2C1)O)O)Br

>  <InChI Std. ID>
InChI=1S/C13H18BrNO2/c1-8(14)7-15-11-3-2-9-5-12(16)13(17)6-10(9)4-11/h5-6,8,11,15-17H,2-4,7H2,1H3

>  <InChI Key>
BVJKNDDMZSNCSZ-UHFFFAOYSA-N

