
 CHEMBL3230447

 59 60  0  0  0  0  0  0  0  0999 V2000
    3.3886    3.0492   -4.2807 C   0  0  0  0  0
    2.4915    2.6301   -3.1235 C   0  0  0  0  0
    3.2318    2.6411   -1.8066 C   0  0  0  0  0
    4.6222    2.4344   -1.7700 C   0  0  0  0  0
    5.3048    2.3987   -0.5482 C   0  0  0  0  0
    4.6037    2.5393    0.6459 C   0  0  0  0  0
    3.2229    2.7332    0.6240 C   0  0  0  0  0
    2.5374    2.8086   -0.5926 C   0  0  0  0  0
    1.1880    3.0286   -0.6924 O   0  0  0  0  0
    0.5595    3.7985    0.3386 C   0  0  0  0  0
    1.0518    5.2513    0.4106 C   0  0  0  0  0
    0.8816    5.9966   -0.9279 C   0  0  0  0  0
    1.3627    7.3843   -0.7694 N   0  0  0  0  0
    1.2210    8.1267   -2.0306 C   0  0  0  0  0
    1.7906    9.5436   -1.8794 C   0  0  0  0  0
    1.6758   10.3392   -3.1568 C   0  0  0  0  0
    0.5224   11.0907   -3.4208 C   0  0  0  0  0
    0.4140   11.8257   -4.6022 C   0  0  0  0  0
    1.4544   11.8079   -5.5226 C   0  0  0  0  0
    2.6029   11.0603   -5.2852 C   0  0  0  0  0
    2.7112   10.3239   -4.1030 C   0  0  0  0  0
    1.3093   12.5467   -6.6594 O   0  0  0  0  0
    0.3314    5.9508    1.4335 O   0  0  0  0  0
    5.3984    2.2380   -3.0243 C   0  0  0  0  0
    6.6132    2.0583   -2.9821 O   0  0  0  0  0
    4.6403    2.1922   -4.3302 C   0  0  0  0  0
    2.5865   -1.0606   -7.0501 C   0  0  0  0  0
    2.0719   -2.1259   -6.7675 O   0  0  0  0  0
    1.8852    0.1087   -7.8066 C   0  0  0  0  0
    2.3854    1.1913   -8.0419 O   0  0  0  0  0
    0.6347   -0.1926   -8.1819 O   0  0  0  0  0
    3.8540   -0.7751   -6.7226 O   0  0  0  0  0
    2.8402    2.9617   -5.2250 H   0  0  0  0  0
    3.6688    4.1041   -4.1650 H   0  0  0  0  0
    2.1024    1.6188   -3.2946 H   0  0  0  0  0
    1.6371    3.3154   -3.0959 H   0  0  0  0  0
    6.3823    2.2432   -0.5228 H   0  0  0  0  0
    5.1324    2.4899    1.5957 H   0  0  0  0  0
    2.7068    2.8148    1.5753 H   0  0  0  0  0
    0.6275    3.2962    1.3109 H   0  0  0  0  0
   -0.5141    3.8042    0.1111 H   0  0  0  0  0
    2.1091    5.2761    0.6959 H   0  0  0  0  0
   -0.1812    6.0190   -1.1967 H   0  0  0  0  0
    1.4385    5.4909   -1.7232 H   0  0  0  0  0
    2.3524    7.3612   -0.5140 H   0  0  0  0  0
    0.1618    8.1826   -2.3098 H   0  0  0  0  0
    1.7509    7.6033   -2.8367 H   0  0  0  0  0
    2.8457    9.4981   -1.5785 H   0  0  0  0  0
    1.2713   10.0769   -1.0724 H   0  0  0  0  0
   -0.2967   11.1134   -2.7054 H   0  0  0  0  0
   -0.4778   12.4130   -4.8013 H   0  0  0  0  0
    3.4183   11.0388   -6.0010 H   0  0  0  0  0
    3.6125    9.7422   -3.9216 H   0  0  0  0  0
    2.1201   12.4642   -7.1870 H   0  0  0  0  0
    0.4379    6.8981    1.2069 H   0  0  0  0  0
    5.2972    2.5640   -5.1250 H   0  0  0  0  0
    4.3948    1.1466   -4.5459 H   0  0  0  0  0
    0.3130    0.6081   -8.6431 H   0  0  0  0  0
    4.1827   -1.5814   -6.2747 H   0  0  0  0  0
  1 26  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4 24  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 23  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 32  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230447

>  <PubChem CID>
12541315

>  <Formula>
C23H27NO8

>  <Molecular Weight>
445.468000

>  <IUPAC Name>
5-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]-3,4-dihydro-2H-naphthalen-1-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2=C(C=CC=C2OCC(CNCCC3=CC=C(C=C3)O)O)C(=O)C1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CC2=C(C=CC=C2OCC(CNCCC3=CC=C(C=C3)O)O)C(=O)C1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H25NO4.C2H2O4/c23-16-9-7-15(8-10-16)11-12-22-13-17(24)14-26-21-6-2-3-18-19(21)4-1-5-20(18)25;3-1(4)2(5)6/h2-3,6-10,17,22-24H,1,4-5,11-14H2;(H,3,4)(H,5,6)

>  <InChI Key>
DJLCYXBGFZQZOW-UHFFFAOYSA-N

