
 CHEMBL1202049

 60 60  0  0  0  0  0  0  0  0999 V2000
    3.5271   -1.6149    3.9806 C   0  0  0  0  0
    3.3999   -0.9939    2.6687 N   0  0  0  0  0
    2.8414   -1.8402    1.6180 C   0  0  0  0  0
    3.8827   -2.6546    0.9768 C   0  0  0  0  0
    4.7421   -3.2682    0.3960 C   0  0  0  0  0
    5.7998   -3.9487   -0.3713 C   0  0  0  0  0
    6.6789   -4.7409    0.4882 N   0  0  0  0  0
    7.6611   -5.4972   -0.2930 C   0  0  0  0  0
    8.6656   -5.9342    0.7614 C   0  0  0  0  0
    8.5944   -4.8592    1.8397 C   0  0  0  0  0
    7.4917   -3.9135    1.3854 C   0  0  0  0  0
    3.8158    0.3156    2.5114 C   0  0  0  0  0
    4.3708    0.9334    3.4271 O   0  0  0  0  0
    3.6488    1.0210    1.1756 C   0  0  0  0  0
    4.6918    0.6497    0.1244 C   0  0  0  0  0
    6.1320    1.0393    0.4671 C   0  0  0  0  0
    6.6429    0.3768    1.6493 N   0  0  0  0  0
    7.9499   -0.0523    1.7416 C   0  0  0  0  0
    8.7566    0.0009    0.8207 O   0  0  0  0  0
    8.3644   -0.5885    3.0688 C   0  0  0  0  0
    7.4552   -1.2369    3.9143 C   0  0  0  0  0
    7.8813   -1.7583    5.1372 C   0  0  0  0  0
    9.2155   -1.6310    5.5213 C   0  0  0  0  0
   10.1270   -0.9913    4.6811 C   0  0  0  0  0
    9.7052   -0.4772    3.4530 C   0  0  0  0  0
   -2.0363    1.6588   -4.5226 C   0  0  0  0  0
   -2.9177    0.8587   -4.7672 O   0  0  0  0  0
   -2.2219    3.2032   -4.4157 C   0  0  0  0  0
   -1.3446    3.9994   -4.1443 O   0  0  0  0  0
   -3.4815    3.5909   -4.6589 O   0  0  0  0  0
   -0.7696    1.2731   -4.3141 O   0  0  0  0  0
    4.1119   -1.0065    4.6759 H   0  0  0  0  0
    4.0104   -2.5908    3.8809 H   0  0  0  0  0
    2.5233   -1.7444    4.3967 H   0  0  0  0  0
    2.3421   -1.2279    0.8643 H   0  0  0  0  0
    2.0716   -2.4803    2.0631 H   0  0  0  0  0
    6.3676   -3.2106   -0.9525 H   0  0  0  0  0
    5.3133   -4.6139   -1.0959 H   0  0  0  0  0
    8.1596   -4.8668   -1.0413 H   0  0  0  0  0
    7.2134   -6.3560   -0.8028 H   0  0  0  0  0
    8.3816   -6.9042    1.1868 H   0  0  0  0  0
    9.6741   -6.0314    0.3472 H   0  0  0  0  0
    8.3473   -5.3150    2.8054 H   0  0  0  0  0
    9.5483   -4.3333    1.9505 H   0  0  0  0  0
    6.9135   -3.5460    2.2368 H   0  0  0  0  0
    7.9352   -3.0582    0.8598 H   0  0  0  0  0
    3.6994    2.1013    1.3669 H   0  0  0  0  0
    2.6368    0.8481    0.7963 H   0  0  0  0  0
    4.4204    1.1614   -0.8079 H   0  0  0  0  0
    4.6539   -0.4170   -0.0969 H   0  0  0  0  0
    6.2103    2.1175    0.6391 H   0  0  0  0  0
    6.7712    0.7956   -0.3890 H   0  0  0  0  0
    6.1722    0.5765    2.5299 H   0  0  0  0  0
    6.4202   -1.3715    3.6157 H   0  0  0  0  0
    7.1746   -2.2700    5.7856 H   0  0  0  0  0
    9.5469   -2.0363    6.4742 H   0  0  0  0  0
   11.1677   -0.8953    4.9800 H   0  0  0  0  0
   10.4209    0.0138    2.7972 H   0  0  0  0  0
   -3.4626    4.5649   -4.5645 H   0  0  0  0  0
   -0.7917    0.3006   -4.4209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 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 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 31  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202049

>  <PubChem CID>
49859880

>  <Formula>
C22H29N3O6

>  <Molecular Weight>
431.489000

>  <IUPAC Name>
N-[4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutyl]benzamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H27N3O2.C2H2O4/c1-22(14-5-6-15-23-16-7-8-17-23)19(24)12-9-13-21-20(25)18-10-3-2-4-11-18;3-1(4)2(5)6/h2-4,10-11H,7-9,12-17H2,1H3,(H,21,25);(H,3,4)(H,5,6)

>  <InChI Key>
LRWPRUCYZWUCQU-UHFFFAOYSA-N

