
 CHEMBL3104212

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.9032    0.1497    3.3225 C   0  0  0  0  0
    4.8333    0.3133    2.1308 C   0  0  0  0  0
    4.1403    0.7621    0.9230 N   0  0  0  0  0
    3.3323   -0.2309    0.2097 C   0  0  0  0  0
    1.8500   -0.1613    0.5477 C   0  0  0  0  0
    4.1420    2.0660    0.4290 C   0  0  0  0  0
    3.4601    2.3543   -0.5678 O   0  0  0  0  0
    5.0229    3.1979    1.0576 C   0  0  0  0  0
    4.4517    3.6689    2.3983 C   0  0  0  0  0
    5.0731    3.4344    3.6352 C   0  0  0  0  0
    4.5122    3.9100    4.8231 C   0  0  0  0  0
    3.3168    4.6234    4.7953 C   0  0  0  0  0
    2.6782    4.8582    3.5812 C   0  0  0  0  0
    3.2391    4.3840    2.3941 C   0  0  0  0  0
    6.4935    2.8853    1.0252 N   0  0  0  0  0
    6.9312    2.3876   -0.3104 C   0  0  0  0  0
    6.8512    3.4205   -1.4607 C   0  0  0  0  0
    7.6163    4.6447   -1.1317 N   0  0  0  0  0
    7.3051    5.1972    0.2079 C   0  0  0  0  0
    7.3212    4.0938    1.2952 C   0  0  0  0  0
    7.7396    5.6218   -2.1428 C   0  0  0  0  0
    7.0398    5.6154   -3.3645 C   0  0  0  0  0
    7.2073    6.6066   -4.3400 C   0  0  0  0  0
    8.1101    7.6421   -4.1472 C   0  0  0  0  0
    8.8136    7.6819   -2.9406 C   0  0  0  0  0
    8.6438    6.6826   -1.9701 C   0  0  0  0  0
    8.3475    8.6898   -5.0515 N   0  0  0  0  0
    8.0827    8.8680   -6.3780 C   0  0  0  0  0
    8.2750    9.9931   -6.8525 O   0  0  0  0  0
    7.6319    7.7302   -7.2702 C   0  0  0  0  0
    6.1608    7.7675   -7.5757 C   0  0  0  0  0
    5.6767    8.0249   -8.9809 C   0  0  0  0  0
    5.5435    6.6533   -8.3839 C   0  0  0  0  0
    6.1378    4.6606   -3.6427 F   0  0  0  0  0
    4.4836   -0.0116    4.2363 H   0  0  0  0  0
    3.2489   -0.7174    3.1932 H   0  0  0  0  0
    3.2684    1.0292    3.4648 H   0  0  0  0  0
    5.3236   -0.6411    1.9070 H   0  0  0  0  0
    5.6324    1.0008    2.3946 H   0  0  0  0  0
    3.7227   -1.2325    0.4214 H   0  0  0  0  0
    3.4564   -0.0690   -0.8681 H   0  0  0  0  0
    1.6663   -0.3863    1.6012 H   0  0  0  0  0
    1.2950   -0.8902   -0.0514 H   0  0  0  0  0
    1.4364    0.8309    0.3440 H   0  0  0  0  0
    4.8682    4.0511    0.3827 H   0  0  0  0  0
    6.0095    2.8833    3.6874 H   0  0  0  0  0
    5.0116    3.7242    5.7705 H   0  0  0  0  0
    2.8824    4.9951    5.7194 H   0  0  0  0  0
    1.7434    5.4123    3.5555 H   0  0  0  0  0
    2.7214    4.5791    1.4551 H   0  0  0  0  0
    6.3839    1.4818   -0.5919 H   0  0  0  0  0
    7.9754    2.0584   -0.2138 H   0  0  0  0  0
    7.2710    2.9497   -2.3582 H   0  0  0  0  0
    5.7998    3.6618   -1.6521 H   0  0  0  0  0
    8.0446    5.9458    0.5121 H   0  0  0  0  0
    6.3287    5.6963    0.1878 H   0  0  0  0  0
    8.3590    3.7539    1.4196 H   0  0  0  0  0
    7.0632    4.5478    2.2565 H   0  0  0  0  0
    6.5667    6.5348   -5.2077 H   0  0  0  0  0
    9.5339    8.4732   -2.7431 H   0  0  0  0  0
    9.2640    6.7335   -1.0784 H   0  0  0  0  0
    8.8109    9.5092   -4.6732 H   0  0  0  0  0
    7.9295    6.7647   -6.8541 H   0  0  0  0  0
    8.2133    7.8149   -8.1982 H   0  0  0  0  0
    5.5702    8.1689   -6.7587 H   0  0  0  0  0
    6.4077    8.1684   -9.7689 H   0  0  0  0  0
    4.7767    8.6169   -9.1056 H   0  0  0  0  0
    4.5508    6.3149   -8.1076 H   0  0  0  0  0
    6.1856    5.8688   -8.7686 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 15 20  1  0  0  0
 15 16  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
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104212

>  <PubChem CID>
58870727

>  <Formula>
C27H35FN4O2

>  <Molecular Weight>
466.601000

>  <IUPAC Name>
2-[4-[4-[(2-cyclopropylacetyl)amino]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)CC4CC4)F

>  <Isomeric SMILES>
CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)CC4CC4)F

>  <InChI Std. ID>
InChI=1S/C27H35FN4O2/c1-3-30(4-2)27(34)26(21-8-6-5-7-9-21)32-16-14-31(15-17-32)24-13-12-22(19-23(24)28)29-25(33)18-20-10-11-20/h5-9,12-13,19-20,26H,3-4,10-11,14-18H2,1-2H3,(H,29,33)

>  <InChI Key>
BORLQCCBXQSZKN-UHFFFAOYSA-N

