
 CHEMBL229823

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.4187   -1.1462    0.7766 C   0  0  0  0  0
    4.5391   -0.1304    1.0919 C   0  0  0  0  0
    5.7712   -0.5929    0.3016 C   0  0  0  0  0
    4.1241    1.2917    0.8368 N   0  0  0  0  0
    2.8401    1.5684    1.5546 C   0  0  0  0  0
    2.3073    3.0168    1.5421 C   0  0  0  0  0
    0.9704    3.1416    2.1547 N   0  0  0  0  0
    0.9729    3.6366    3.5548 C   0  0  0  0  0
    1.1546    5.1893    3.5946 C   0  0  0  0  0
    0.9846    5.8056    5.0068 C   0  0  0  0  0
   -0.3639    5.3404    5.5187 C   0  0  0  0  0
   -0.8703    4.6023    6.7557 C   0  0  0  0  0
   -0.0691    3.8458    5.7700 C   0  0  0  0  0
   -0.1637    3.0872    4.4940 C   0  0  0  0  0
   -1.5521    6.0632    4.8337 C   0  0  0  0  0
   -1.5980    7.4757    4.8395 C   0  0  0  0  0
   -2.6035    8.2013    4.1928 C   0  0  0  0  0
   -3.6244    7.5281    3.5356 C   0  0  0  0  0
   -3.6461    6.1325    3.5441 C   0  0  0  0  0
   -2.6301    5.4189    4.1988 C   0  0  0  0  0
   -4.7072    5.4275    2.8898 C   0  0  0  0  0
   -5.5791    4.8648    2.3693 N   0  0  0  0  0
   -0.2169    3.1724    1.4118 C   0  0  0  0  0
   -1.2654    3.6016    1.8824 O   0  0  0  0  0
   -0.1153    2.6968    0.1197 N   0  0  0  0  0
   -1.1515    2.6214   -0.8416 C   0  0  0  0  0
   -0.7742    2.4044   -2.1665 C   0  0  0  0  0
   -1.7679    2.3509   -3.1293 C   0  0  0  0  0
   -3.0814    2.4650   -2.8818 N   0  0  0  0  0
   -3.4127    2.6525   -1.5913 C   0  0  0  0  0
   -2.5072    2.7428   -0.5462 C   0  0  0  0  0
   -5.1011    2.7573   -1.3066 Cl  0  0  0  0  0
   -1.3682    2.1395   -4.7844 Cl  0  0  0  0  0
    5.1604    2.3232    1.1343 C   0  0  0  0  0
    5.7899    2.2270    2.5274 C   0  0  0  0  0
    6.2260    2.5091    0.0425 C   0  0  0  0  0
    2.5818   -1.0634    1.4769 H   0  0  0  0  0
    3.7834   -2.1757    0.8724 H   0  0  0  0  0
    3.0410   -1.0187   -0.2435 H   0  0  0  0  0
    4.7709   -0.2496    2.1584 H   0  0  0  0  0
    5.6944   -0.3226   -0.7570 H   0  0  0  0  0
    5.8910   -1.6817    0.3500 H   0  0  0  0  0
    6.6925   -0.1830    0.7220 H   0  0  0  0  0
    2.9172    1.2418    2.5998 H   0  0  0  0  0
    2.0545    0.9629    1.0895 H   0  0  0  0  0
    2.2912    3.4182    0.5235 H   0  0  0  0  0
    2.9794    3.6680    2.1085 H   0  0  0  0  0
    1.8924    3.2259    4.0012 H   0  0  0  0  0
    0.4356    5.6509    2.9064 H   0  0  0  0  0
    2.1472    5.4581    3.2147 H   0  0  0  0  0
    1.8060    5.4879    5.6620 H   0  0  0  0  0
    1.0600    6.8955    4.9442 H   0  0  0  0  0
   -0.4203    4.8741    7.7049 H   0  0  0  0  0
   -1.9205    4.3448    6.8468 H   0  0  0  0  0
    0.8722    3.5365    6.2347 H   0  0  0  0  0
    0.0273    2.0233    4.6841 H   0  0  0  0  0
   -1.1567    3.1184    4.0648 H   0  0  0  0  0
   -0.8186    8.0354    5.3542 H   0  0  0  0  0
   -2.5817    9.2881    4.2036 H   0  0  0  0  0
   -4.4022    8.0928    3.0240 H   0  0  0  0  0
   -2.6972    4.3386    4.2035 H   0  0  0  0  0
    0.8011    2.4462   -0.2118 H   0  0  0  0  0
    0.2657    2.3085   -2.4567 H   0  0  0  0  0
   -2.8795    2.8807    0.4617 H   0  0  0  0  0
    4.6731    3.3015    1.0980 H   0  0  0  0  0
    6.4587    1.3671    2.6203 H   0  0  0  0  0
    5.0236    2.1586    3.3067 H   0  0  0  0  0
    6.3765    3.1284    2.7398 H   0  0  0  0  0
    6.8712    1.6485   -0.1185 H   0  0  0  0  0
    6.8902    3.3408    0.3088 H   0  0  0  0  0
    5.7565    2.7652   -0.9136 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 31  1  0  0  0
 26 27  2  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
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 64  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229823

>  <PubChem CID>
44424196

>  <Formula>
C28H35Cl2N5O

>  <Molecular Weight>
528.522000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H35Cl2N5O/c1-18(2)34(19(3)4)10-11-35(27(36)32-23-14-25(29)33-26(30)15-23)24-8-9-28(16-22(28)13-24)21-7-5-6-20(12-21)17-31/h5-7,12,14-15,18-19,22,24H,8-11,13,16H2,1-4H3,(H,32,33,36)/t22?,24-,28-/m1/s1

>  <InChI Key>
FYELBWLBZNSANX-FKCQOYNMSA-N

