
 CHEMBL283233

 69 70  0  0  0  0  0  0  0  0999 V2000
    3.2889   -0.8072    1.9217 C   0  0  0  0  0
    2.6165    0.3975    1.4036 N   0  0  0  0  0
    1.2853    0.6090    1.9692 C   0  0  0  0  0
    3.4464    1.4637    0.9983 C   0  0  0  0  0
    3.1489    2.8448    1.0652 C   0  0  0  0  0
    4.0995    3.8117    0.7025 C   0  0  0  0  0
    5.3703    3.4645    0.2292 C   0  0  0  0  0
    5.6827    2.1152    0.0626 C   0  0  0  0  0
    4.7202    1.1525    0.4357 C   0  0  0  0  0
    6.9245    1.8113   -0.4314 O   0  0  0  0  0
    7.2458    0.4414   -0.6477 C   0  0  0  0  0
    6.2916    4.6088   -0.0379 C   0  0  0  0  0
    6.1068    5.6708    0.5506 O   0  0  0  0  0
    7.2799    4.4542   -0.9852 N   0  0  0  0  0
    8.0275    5.6197   -1.4303 C   0  0  0  0  0
    9.0948    5.3535   -2.5096 C   0  0  0  0  0
    8.4968    4.8715   -3.8454 C   0  0  0  0  0
    7.6722    5.9375   -4.4482 N   0  0  0  0  0
    8.5364    7.0982   -4.7148 C   0  0  0  0  0
    9.2102    7.5737   -3.4137 C   0  0  0  0  0
    9.9214    6.5185   -2.7446 O   0  0  0  0  0
    6.9471    5.4823   -5.6379 C   0  0  0  0  0
    5.8417    4.4983   -5.2956 C   0  0  0  0  0
    5.0473    4.6711   -4.1480 C   0  0  0  0  0
    4.0563    3.7471   -3.8167 C   0  0  0  0  0
    3.8265    2.6522   -4.6450 C   0  0  0  0  0
    4.5805    2.4874   -5.8067 C   0  0  0  0  0
    5.5809    3.4062   -6.1332 C   0  0  0  0  0
    1.6493    3.5378    1.5950 Cl  0  0  0  0  0
    0.1455   -0.8370   -1.0453 C   0  0  0  0  0
   -0.8355    0.0005   -1.4098 C   0  0  0  0  0
   -1.9941    0.2849   -0.5563 C   0  0  0  0  0
   -2.9481    0.9586   -0.9026 O   0  0  0  0  0
   -1.9041   -0.2341    0.6760 O   0  0  0  0  0
    1.3061   -1.1473   -1.8909 C   0  0  0  0  0
    1.8419   -2.2429   -1.8793 O   0  0  0  0  0
    1.7304   -0.1199   -2.6506 O   0  0  0  0  0
    4.1565   -0.5542    2.5428 H   0  0  0  0  0
    3.5993   -1.4559    1.0961 H   0  0  0  0  0
    2.6219   -1.4053    2.5542 H   0  0  0  0  0
    0.7829   -0.3491    2.1492 H   0  0  0  0  0
    0.6368    1.1373    1.2660 H   0  0  0  0  0
    1.3352    1.1258    2.9327 H   0  0  0  0  0
    3.8477    4.8684    0.8001 H   0  0  0  0  0
    4.9606    0.1045    0.2889 H   0  0  0  0  0
    8.2847    0.3930   -0.9888 H   0  0  0  0  0
    6.6144    0.0159   -1.4343 H   0  0  0  0  0
    7.1787   -0.1410    0.2773 H   0  0  0  0  0
    7.3023    3.5847   -1.5061 H   0  0  0  0  0
    8.5093    6.0608   -0.5487 H   0  0  0  0  0
    7.2960    6.3630   -1.7670 H   0  0  0  0  0
    9.7718    4.5754   -2.1379 H   0  0  0  0  0
    7.9137    3.9625   -3.6674 H   0  0  0  0  0
    9.3119    4.6025   -4.5311 H   0  0  0  0  0
    9.3083    6.8355   -5.4495 H   0  0  0  0  0
    7.9487    7.9267   -5.1268 H   0  0  0  0  0
    9.9360    8.3604   -3.6451 H   0  0  0  0  0
    8.4766    8.0111   -2.7271 H   0  0  0  0  0
    7.6432    5.0406   -6.3629 H   0  0  0  0  0
    6.4633    6.3345   -6.1316 H   0  0  0  0  0
    5.2193    5.5224   -3.4905 H   0  0  0  0  0
    3.4707    3.8859   -2.9122 H   0  0  0  0  0
    3.0597    1.9246   -4.3918 H   0  0  0  0  0
    4.3905    1.6380   -6.4579 H   0  0  0  0  0
    6.1611    3.2567   -7.0409 H   0  0  0  0  0
    0.1123   -1.3990   -0.1179 H   0  0  0  0  0
   -0.8560    0.5010   -2.3709 H   0  0  0  0  0
   -2.7365    0.0496    1.1116 H   0  0  0  0  0
    1.3834    0.7460   -2.3670 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  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283233

>  <PubChem CID>
14881985

>  <Formula>
C26H32ClN3O7

>  <Molecular Weight>
534.006000

>  <IUPAC Name>
N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-4-(dimethylamino)-2-methoxybenzamide;(E)-but-2-enedioic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C1=C(C=C(C(=C1)OC)C(=O)NCC2CN(CCO2)CC3=CC=CC=C3)Cl.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CN(C)C1=C(C=C(C(=C1)OC)C(=O)NCC2CN(CCO2)CC3=CC=CC=C3)Cl.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H28ClN3O3.C4H4O4/c1-25(2)20-12-21(28-3)18(11-19(20)23)22(27)24-13-17-15-26(9-10-29-17)14-16-7-5-4-6-8-16;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13-15H2,1-3H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
FUWXUSOLNKYYJC-WLHGVMLRSA-N

