
 CHEMBL1946782

 68 70  0  0  0  0  0  0  0  0999 V2000
    8.2830   -2.5663    4.5407 C   0  0  0  0  0
    7.5039   -2.3056    3.3800 O   0  0  0  0  0
    6.5972   -1.2776    3.4736 C   0  0  0  0  0
    6.7124   -0.2212    4.3860 C   0  0  0  0  0
    5.7544    0.7932    4.4164 C   0  0  0  0  0
    4.6748    0.7549    3.5399 C   0  0  0  0  0
    4.5570   -0.2870    2.6173 C   0  0  0  0  0
    5.5259   -1.2962    2.5590 C   0  0  0  0  0
    5.4986   -2.3434    1.6685 O   0  0  0  0  0
    4.6208   -2.2166    0.5461 C   0  0  0  0  0
    5.0360   -3.2183   -0.5425 C   0  0  0  0  0
    4.7950   -4.6179   -0.1473 N   0  0  0  0  0
    5.2700   -5.5249   -1.2007 C   0  0  0  0  0
    5.0966   -6.9901   -0.8143 C   0  0  0  0  0
    3.6568   -7.4163   -0.5581 C   0  0  0  0  0
    3.6824   -8.9273   -0.7704 C   0  0  0  0  0
    4.6033   -9.1884   -2.0038 C   0  0  0  0  0
    5.4855   -7.9190   -1.9493 C   0  0  0  0  0
    6.4287   -7.6818   -2.7016 O   0  0  0  0  0
    3.8824   -9.2302   -3.3705 C   0  0  0  0  0
    2.5819   -8.7365   -3.5716 C   0  0  0  0  0
    1.9689   -8.7968   -4.8284 C   0  0  0  0  0
    2.6389   -9.3561   -5.9114 C   0  0  0  0  0
    3.9308   -9.8399   -5.7440 C   0  0  0  0  0
    4.5494   -9.7640   -4.4933 C   0  0  0  0  0
    5.3755  -10.4969   -1.7091 C   0  0  0  0  0
    6.7543  -10.5230   -1.4349 C   0  0  0  0  0
    7.4160  -11.7281   -1.1825 C   0  0  0  0  0
    6.7150  -12.9298   -1.1986 C   0  0  0  0  0
    5.3489  -12.9292   -1.4627 C   0  0  0  0  0
    4.6841  -11.7258   -1.7105 C   0  0  0  0  0
    0.1569    2.8658    2.2452 C   0  0  0  0  0
    0.1677    1.6790    2.4987 O   0  0  0  0  0
   -0.9009    3.5845    1.3731 C   0  0  0  0  0
   -0.6613    4.1904    0.3479 O   0  0  0  0  0
   -2.1318    3.4923    1.8944 O   0  0  0  0  0
    1.0760    3.7187    2.7206 O   0  0  0  0  0
    9.0584   -1.8045    4.6691 H   0  0  0  0  0
    8.7838   -3.5287    4.3983 H   0  0  0  0  0
    7.6575   -2.6467    5.4368 H   0  0  0  0  0
    7.5473   -0.1545    5.0755 H   0  0  0  0  0
    5.8530    1.6110    5.1258 H   0  0  0  0  0
    3.9230    1.5376    3.5706 H   0  0  0  0  0
    3.6928   -0.2886    1.9609 H   0  0  0  0  0
    4.7006   -1.2129    0.1100 H   0  0  0  0  0
    3.5866   -2.4001    0.8604 H   0  0  0  0  0
    6.1029   -3.0788   -0.7561 H   0  0  0  0  0
    4.4660   -2.9977   -1.4521 H   0  0  0  0  0
    5.3138   -4.7845    0.7195 H   0  0  0  0  0
    6.3318   -5.3353   -1.4032 H   0  0  0  0  0
    4.7253   -5.3244   -2.1324 H   0  0  0  0  0
    5.7242   -7.2442    0.0491 H   0  0  0  0  0
    2.9695   -6.9318   -1.2596 H   0  0  0  0  0
    3.3287   -7.1625    0.4551 H   0  0  0  0  0
    4.1071   -9.3798    0.1375 H   0  0  0  0  0
    2.6761   -9.3465   -0.8759 H   0  0  0  0  0
    2.0075   -8.2924   -2.7647 H   0  0  0  0  0
    0.9632   -8.4048   -4.9594 H   0  0  0  0  0
    2.1582   -9.4089   -6.8843 H   0  0  0  0  0
    4.4641  -10.2752   -6.5851 H   0  0  0  0  0
    5.5686  -10.1386   -4.4015 H   0  0  0  0  0
    7.3513   -9.6140   -1.4248 H   0  0  0  0  0
    8.4846  -11.7247   -0.9818 H   0  0  0  0  0
    7.2349  -13.8653   -1.0112 H   0  0  0  0  0
    4.7997  -13.8668   -1.4840 H   0  0  0  0  0
    3.6172  -11.7548   -1.9261 H   0  0  0  0  0
   -2.7000    3.9861    1.2684 H   0  0  0  0  0
    1.6704    3.1620    3.2605 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 32 37  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1946782

>  <PubChem CID>
56946576

>  <Formula>
C29H31NO7

>  <Molecular Weight>
505.567000

>  <IUPAC Name>
5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1OCCNCC2CCC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1OCCNCC2CCC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C27H29NO3.C2H2O4/c1-30-24-14-8-9-15-25(24)31-19-18-28-20-21-16-17-27(26(21)29,22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-1(4)2(5)6/h2-15,21,28H,16-20H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
FBIXRCIDRBFTIL-UHFFFAOYSA-N

