
 CHEMBL573836

 54 54  0  0  0  0  0  0  0  0999 V2000
    3.2289    5.9116   -0.8336 C   0  0  0  0  0
    4.5966    6.1856   -1.2861 N   0  0  0  0  0
    5.0154    7.5046   -0.8075 C   0  0  0  0  0
    5.4941    5.1048   -0.8348 C   0  0  0  0  0
    6.9382    5.2707   -1.3249 C   0  0  0  0  0
    7.8670    4.1285   -0.8922 C   0  0  0  0  0
    7.5572    2.7348   -1.4803 C   0  0  0  0  0
    7.5177    2.6501   -2.9992 C   0  0  0  0  0
    6.6421    1.7325   -3.6065 C   0  0  0  0  0
    6.6134    1.5798   -4.9950 C   0  0  0  0  0
    7.4646    2.3403   -5.7912 C   0  0  0  0  0
    8.3495    3.2443   -5.2102 C   0  0  0  0  0
    8.3841    3.3900   -3.8206 C   0  0  0  0  0
    7.4348    2.1524   -7.5008 Cl  0  0  0  0  0
    8.5598    1.7839   -1.0159 N   0  0  0  0  0
    8.5032    1.1776    0.2178 C   0  0  0  0  0
    7.5691    1.3068    0.9991 O   0  0  0  0  0
    9.6646    0.3075    0.5543 C   0  0  0  0  0
   10.9590    0.6104    0.1074 C   0  0  0  0  0
   12.0269   -0.2262    0.4378 C   0  0  0  0  0
   11.8083   -1.3601    1.2194 C   0  0  0  0  0
   10.5248   -1.6554    1.6809 C   0  0  0  0  0
    9.4538   -0.8201    1.3549 C   0  0  0  0  0
   -1.4458   -0.1211    1.0249 C   0  0  0  0  0
   -1.3173   -1.0453    0.2447 O   0  0  0  0  0
   -1.8802    1.3267    0.6442 C   0  0  0  0  0
   -2.0094    2.2517    1.4240 O   0  0  0  0  0
   -2.1085    1.4711   -0.6681 O   0  0  0  0  0
   -1.2176   -0.2655    2.3373 O   0  0  0  0  0
    2.8738    4.9548   -1.2319 H   0  0  0  0  0
    2.5387    6.6781   -1.2042 H   0  0  0  0  0
    3.1551    5.8814    0.2597 H   0  0  0  0  0
    5.9470    7.8198   -1.2880 H   0  0  0  0  0
    5.1533    7.5263    0.2792 H   0  0  0  0  0
    4.2750    8.2681   -1.0738 H   0  0  0  0  0
    5.1054    4.1581   -1.2284 H   0  0  0  0  0
    5.4860    5.0280    0.2601 H   0  0  0  0  0
    7.3642    6.1911   -0.9085 H   0  0  0  0  0
    6.9513    5.3885   -2.4137 H   0  0  0  0  0
    7.8465    4.0637    0.2043 H   0  0  0  0  0
    8.8981    4.4130   -1.1405 H   0  0  0  0  0
    6.5867    2.4122   -1.0829 H   0  0  0  0  0
    5.9808    1.1204   -2.9947 H   0  0  0  0  0
    5.9302    0.8644   -5.4447 H   0  0  0  0  0
    9.0176    3.8359   -5.8305 H   0  0  0  0  0
    9.0951    4.0925   -3.3927 H   0  0  0  0  0
    9.2999    1.5397   -1.6591 H   0  0  0  0  0
   11.1563    1.5066   -0.4736 H   0  0  0  0  0
   13.0309    0.0114    0.0940 H   0  0  0  0  0
   12.6417   -2.0093    1.4780 H   0  0  0  0  0
   10.3593   -2.5352    2.2981 H   0  0  0  0  0
    8.4558   -1.0526    1.7202 H   0  0  0  0  0
   -2.3689    2.4088   -0.7709 H   0  0  0  0  0
   -0.9527   -1.2021    2.4393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 24 29  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL573836

>  <PubChem CID>
45481610

>  <Formula>
C21H25ClN2O5

>  <Molecular Weight>
420.890000

>  <IUPAC Name>
N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)CCCC(C1=CC=C(C=C1)Cl)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(C)CCCC(C1=CC=C(C=C1)Cl)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H23ClN2O.C2H2O4/c1-22(2)14-6-9-18(15-10-12-17(20)13-11-15)21-19(23)16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)

>  <InChI Key>
BNNFDKDTLYXDQK-UHFFFAOYSA-N

