
 CHEMBL216010

 64 67  0  0  0  0  0  0  0  0999 V2000
    8.1089   -0.7688    1.1096 C   0  0  0  0  0
    6.9616    0.1470    1.4178 C   0  0  0  0  0
    6.3137    0.8467    0.3930 C   0  0  0  0  0
    5.2304    1.6780    0.6837 C   0  0  0  0  0
    4.7429    1.7734    1.9879 C   0  0  0  0  0
    5.3805    1.0746    3.0128 C   0  0  0  0  0
    6.4843    0.2662    2.7295 C   0  0  0  0  0
    4.6325    2.3149   -0.3769 O   0  0  0  0  0
    4.4455    3.6851   -0.3132 C   0  0  0  0  0
    3.3821    4.2068   -1.0754 C   0  0  0  0  0
    3.1901    5.5918   -1.1108 C   0  0  0  0  0
    4.0209    6.4435   -0.3705 C   0  0  0  0  0
    5.0483    5.9176    0.4136 C   0  0  0  0  0
    5.2823    4.5416    0.4160 C   0  0  0  0  0
    3.7284    7.8947   -0.3975 C   0  0  0  0  0
    2.5729    8.2791   -0.2420 O   0  0  0  0  0
    4.7265    8.8090   -0.6249 N   0  0  0  0  0
    6.0441    8.5871   -1.2072 C   0  0  0  0  0
    5.9806    8.2470   -2.7077 C   0  0  0  0  0
    7.3050    8.0572   -3.3125 N   0  0  0  0  0
    8.0225    6.8918   -2.7898 C   0  0  0  0  0
    9.1318    6.7053   -3.8088 C   0  0  0  0  0
    8.5151    7.1391   -5.1307 C   0  0  0  0  0
    7.2077    7.8284   -4.7592 C   0  0  0  0  0
    2.5893    3.2942   -1.8140 N   0  0  0  0  0
    1.4717    3.4854   -2.5609 C   0  0  0  0  0
    1.3095    2.8236   -3.5890 O   0  0  0  0  0
    0.5321    4.3990   -2.2025 N   0  0  0  0  0
    0.0789    4.7782   -0.9219 C   0  0  0  0  0
    0.4007    4.0863    0.2472 C   0  0  0  0  0
   -0.0791    4.5401    1.4724 C   0  0  0  0  0
   -0.8878    5.6663    1.5583 C   0  0  0  0  0
   -1.2375    6.3448    0.3940 C   0  0  0  0  0
   -0.7660    5.8935   -0.8426 C   0  0  0  0  0
    0.2415    3.8740    2.5903 F   0  0  0  0  0
    8.5830   -0.5024    0.1590 H   0  0  0  0  0
    7.7553   -1.8026    1.0449 H   0  0  0  0  0
    8.8769   -0.7010    1.8870 H   0  0  0  0  0
    6.6504    0.7506   -0.6362 H   0  0  0  0  0
    3.8714    2.3824    2.2122 H   0  0  0  0  0
    5.0116    1.1501    4.0328 H   0  0  0  0  0
    6.9640   -0.2814    3.5384 H   0  0  0  0  0
    2.4129    6.0409   -1.7200 H   0  0  0  0  0
    5.6651    6.5679    1.0284 H   0  0  0  0  0
    6.1137    4.1529    0.9985 H   0  0  0  0  0
    4.3667    9.7559   -0.6660 H   0  0  0  0  0
    6.5519    7.8014   -0.6466 H   0  0  0  0  0
    6.6099    9.5136   -1.0573 H   0  0  0  0  0
    5.4745    9.0779   -3.2170 H   0  0  0  0  0
    5.3534    7.3606   -2.8643 H   0  0  0  0  0
    7.3831    6.0008   -2.7573 H   0  0  0  0  0
    8.4366    7.0680   -1.7923 H   0  0  0  0  0
    9.9837    7.3534   -3.5691 H   0  0  0  0  0
    9.4936    5.6731   -3.8406 H   0  0  0  0  0
    9.1917    7.8151   -5.6644 H   0  0  0  0  0
    8.3244    6.2743   -5.7757 H   0  0  0  0  0
    7.0811    8.7684   -5.3061 H   0  0  0  0  0
    6.3677    7.1685   -5.0115 H   0  0  0  0  0
    3.0347    2.3993   -1.9918 H   0  0  0  0  0
   -0.0688    4.6587   -2.9766 H   0  0  0  0  0
    1.0021    3.1853    0.2383 H   0  0  0  0  0
   -1.2390    6.0059    2.5271 H   0  0  0  0  0
   -1.8638    7.2316    0.4470 H   0  0  0  0  0
   -1.0343    6.4504   -1.7375 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216010

>  <PubChem CID>
11583747

>  <Formula>
C27H29FN4O3

>  <Molecular Weight>
476.552000

>  <IUPAC Name>
3-[(3-fluorophenyl)carbamoylamino]-4-(3-methylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC(=CC=C4)F

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)NC4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C27H29FN4O3/c1-19-6-4-9-23(16-19)35-25-11-10-20(26(33)29-12-15-32-13-2-3-14-32)17-24(25)31-27(34)30-22-8-5-7-21(28)18-22/h4-11,16-18H,2-3,12-15H2,1H3,(H,29,33)(H2,30,31,34)

>  <InChI Key>
DLYZTARPCXSNNB-UHFFFAOYSA-N

