
 GR 89696 fumarate

 64 65  0  0  0  0  0  0  0  0999 V2000
    1.4250    3.4212   -0.0323 C   0  0  0  0  0
    2.7595    2.9354    0.1092 O   0  0  0  0  0
    3.2476    2.2359   -0.9465 C   0  0  0  0  0
    2.6061    1.9973   -1.9633 O   0  0  0  0  0
    4.5584    1.8398   -0.7594 N   0  0  0  0  0
    5.2712    1.1600   -1.8472 C   0  0  0  0  0
    6.4544    2.0139   -2.3496 C   0  0  0  0  0
    7.3090    2.4033   -1.2097 N   0  0  0  0  0
    6.5412    3.1988   -0.2038 C   0  0  0  0  0
    5.3996    2.3200    0.3601 C   0  0  0  0  0
    7.3680    3.9046    0.9027 C   0  0  0  0  0
    6.6052    4.8909    1.6915 N   0  0  0  0  0
    7.4198    5.4642    2.7663 C   0  0  0  0  0
    6.5672    6.6336    3.2177 C   0  0  0  0  0
    5.9636    7.1653    1.9268 C   0  0  0  0  0
    6.1162    6.0335    0.9156 C   0  0  0  0  0
    8.3214    1.5383   -0.7707 C   0  0  0  0  0
    8.6273    1.4431    0.4166 O   0  0  0  0  0
    9.0228    0.7022   -1.8434 C   0  0  0  0  0
   10.3979    0.1926   -1.4601 C   0  0  0  0  0
   11.5288    0.5937   -2.1875 C   0  0  0  0  0
   12.8028    0.1195   -1.8506 C   0  0  0  0  0
   12.9583   -0.7618   -0.7763 C   0  0  0  0  0
   11.8378   -1.1708   -0.0506 C   0  0  0  0  0
   10.5659   -0.7031   -0.3949 C   0  0  0  0  0
   14.4984   -1.3804   -0.2985 Cl  0  0  0  0  0
   14.1378    0.6608   -2.8062 Cl  0  0  0  0  0
   -0.1695   -0.5645    1.9466 C   0  0  0  0  0
   -0.7904    0.6053    2.1470 C   0  0  0  0  0
   -1.7514    1.0793    1.1499 C   0  0  0  0  0
   -2.0295    0.5608    0.0887 O   0  0  0  0  0
   -2.3349    2.2113    1.5724 O   0  0  0  0  0
    0.7904   -1.1323    2.8967 C   0  0  0  0  0
    1.3325   -2.2142    2.7653 O   0  0  0  0  0
    1.0324   -0.3466    3.9564 O   0  0  0  0  0
    1.0023    3.5416    0.9697 H   0  0  0  0  0
    0.7809    2.7335   -0.5902 H   0  0  0  0  0
    1.4499    4.4018   -0.5195 H   0  0  0  0  0
    4.6016    0.9300   -2.6805 H   0  0  0  0  0
    5.6395    0.2116   -1.4402 H   0  0  0  0  0
    7.0105    1.4642   -3.1096 H   0  0  0  0  0
    6.0883    2.9366   -2.8155 H   0  0  0  0  0
    6.0833    3.9987   -0.8030 H   0  0  0  0  0
    5.8029    1.4320    0.8585 H   0  0  0  0  0
    4.8058    2.8727    1.0915 H   0  0  0  0  0
    8.2468    4.3801    0.4469 H   0  0  0  0  0
    7.7371    3.1577    1.6132 H   0  0  0  0  0
    8.3893    5.8231    2.3966 H   0  0  0  0  0
    7.5909    4.7530    3.5802 H   0  0  0  0  0
    5.7692    6.2883    3.8868 H   0  0  0  0  0
    7.1472    7.3949    3.7483 H   0  0  0  0  0
    4.9160    7.4467    2.0744 H   0  0  0  0  0
    6.5077    8.0526    1.5857 H   0  0  0  0  0
    5.1556    5.8055    0.4390 H   0  0  0  0  0
    6.8250    6.3358    0.1331 H   0  0  0  0  0
    9.1200    1.3104   -2.7500 H   0  0  0  0  0
    8.3878   -0.1599   -2.0809 H   0  0  0  0  0
   11.4227    1.2800   -3.0251 H   0  0  0  0  0
   11.9452   -1.8505    0.7917 H   0  0  0  0  0
    9.7082   -1.0271    0.1935 H   0  0  0  0  0
   -0.3543   -1.1709    1.0655 H   0  0  0  0  0
   -0.6268    1.2220    3.0226 H   0  0  0  0  0
   -2.9752    2.4254    0.8607 H   0  0  0  0  0
    1.6842   -0.8563    4.4819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
GR 89696 fumarate

>  <PubChem CID>
6442840

>  <Formula>
C23H29Cl2N3O7

>  <Molecular Weight>
530.399000

>  <IUPAC Name>
(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
ABTNETSDXZBJTE-WLHGVMLRSA-N

