
 CHEMBL374843

 69 72  0  0  0  0  0  0  0  0999 V2000
   -0.3871    1.6254   -2.9459 C   0  0  0  0  0
    0.1664    1.3859   -1.5340 C   0  0  0  0  0
    0.6146   -0.0746   -1.3899 C   0  0  0  0  0
    1.1883    2.3968   -1.1552 N   0  0  0  0  0
    1.4934    2.4080    0.2893 C   0  0  0  0  0
    0.2931    2.7790    1.1870 C   0  0  0  0  0
    0.6810    2.8949    2.6008 N   0  0  0  0  0
    0.9680    4.2374    3.1982 C   0  0  0  0  0
    1.4018    5.4055    2.2018 C   0  0  0  0  0
    0.9947    6.8881    2.5453 C   0  0  0  0  0
   -0.2633    6.9265    3.3891 C   0  0  0  0  0
   -0.4947    7.3519    4.8436 C   0  0  0  0  0
    0.1523    6.0537    4.5771 C   0  0  0  0  0
   -0.1446    4.6501    4.2284 C   0  0  0  0  0
   -1.6210    6.8639    2.6142 C   0  0  0  0  0
   -2.7088    7.7051    2.9235 C   0  0  0  0  0
   -3.9596    7.5818    2.2983 C   0  0  0  0  0
   -4.1605    6.6212    1.3120 C   0  0  0  0  0
   -3.0988    5.8115    0.9331 C   0  0  0  0  0
   -1.8563    5.9609    1.5682 C   0  0  0  0  0
   -3.2541    4.8018   -0.0762 C   0  0  0  0  0
   -3.3463    3.9641   -0.8718 N   0  0  0  0  0
    0.7789    1.7735    3.4551 C   0  0  0  0  0
    1.1198    1.8903    4.6284 O   0  0  0  0  0
    0.4592    0.5671    2.8621 N   0  0  0  0  0
    0.3750   -0.7141    3.4429 C   0  0  0  0  0
    0.5858   -0.9871    4.7954 C   0  0  0  0  0
    0.4831   -2.3012    5.2650 C   0  0  0  0  0
    0.1659   -3.3377    4.3892 C   0  0  0  0  0
   -0.0575   -3.0782    3.0440 C   0  0  0  0  0
    0.0451   -1.7691    2.5739 C   0  0  0  0  0
    0.0682   -4.6027    4.8232 F   0  0  0  0  0
    0.7527   -2.6289    6.9347 Cl  0  0  0  0  0
    2.4207    2.3097   -1.9728 C   0  0  0  0  0
    3.4185    3.4601   -1.7915 C   0  0  0  0  0
    4.3717    3.3668   -2.7608 F   0  0  0  0  0
   -0.7056    2.6658   -3.0709 H   0  0  0  0  0
   -1.2653    0.9920   -3.1178 H   0  0  0  0  0
    0.3398    1.3860   -3.7278 H   0  0  0  0  0
   -0.7038    1.5198   -0.8830 H   0  0  0  0  0
    1.4105   -0.3310   -2.0963 H   0  0  0  0  0
   -0.2261   -0.7499   -1.5850 H   0  0  0  0  0
    0.9705   -0.2935   -0.3794 H   0  0  0  0  0
    2.2573    3.1651    0.4933 H   0  0  0  0  0
    1.9354    1.4566    0.6054 H   0  0  0  0  0
   -0.5202    2.0528    1.1120 H   0  0  0  0  0
   -0.1569    3.6979    0.8336 H   0  0  0  0  0
    1.8702    4.0787    3.8098 H   0  0  0  0  0
    1.0654    5.2194    1.1817 H   0  0  0  0  0
    2.4967    5.3737    2.1104 H   0  0  0  0  0
    1.8226    7.3722    3.0802 H   0  0  0  0  0
    0.8640    7.4568    1.6165 H   0  0  0  0  0
    0.1100    8.1748    5.2126 H   0  0  0  0  0
   -1.4679    7.2963    5.3177 H   0  0  0  0  0
    1.1701    6.0749    4.9786 H   0  0  0  0  0
   -0.0810    4.0330    5.1309 H   0  0  0  0  0
   -1.1476    4.4926    3.8222 H   0  0  0  0  0
   -2.6011    8.4703    3.6903 H   0  0  0  0  0
   -4.7784    8.2319    2.5984 H   0  0  0  0  0
   -5.1381    6.5161    0.8464 H   0  0  0  0  0
   -1.0492    5.3371    1.2335 H   0  0  0  0  0
    0.2960    0.5709    1.8728 H   0  0  0  0  0
    0.8301   -0.1995    5.5007 H   0  0  0  0  0
   -0.3094   -3.8927    2.3717 H   0  0  0  0  0
   -0.1398   -1.5864    1.5177 H   0  0  0  0  0
    2.1619    2.3117   -3.0365 H   0  0  0  0  0
    2.9489    1.3665   -1.7891 H   0  0  0  0  0
    3.9339    3.4101   -0.8288 H   0  0  0  0  0
    2.9329    4.4350   -1.8915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 34  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7 23  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 17 18  2  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 61  1  0  0  0
 21 22  3  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374843

>  <PubChem CID>
44424211

>  <Formula>
C28H33ClF2N4O

>  <Molecular Weight>
515.046000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N(CCN(C1CCC2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl)CCF

>  <Isomeric SMILES>
CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl)CCF

>  <InChI Std. ID>
InChI=1S/C28H33ClF2N4O/c1-19(2)34(11-10-30)12-13-35(27(36)33-23-6-7-26(31)25(29)16-23)24-8-9-28(17-22(28)15-24)21-5-3-4-20(14-21)18-32/h3-7,14,16,19,22,24H,8-13,15,17H2,1-2H3,(H,33,36)/t22?,24-,28-/m1/s1

>  <InChI Key>
PSLHRUILNLJKQN-FKCQOYNMSA-N

