
 CHEMBL374844

 62 65  0  0  0  0  0  0  0  0999 V2000
   -0.0475    2.0131   -2.6548 C   0  0  0  0  0
    1.3625    1.9900   -3.2528 C   0  0  0  0  0
    1.4370    2.9549   -4.4381 C   0  0  0  0  0
    2.3171    2.3181   -2.1831 N   0  0  0  0  0
    3.7188    2.2354   -2.6095 C   0  0  0  0  0
    4.6604    2.2280   -1.3886 C   0  0  0  0  0
    6.0906    2.2670   -1.7540 N   0  0  0  0  0
    6.8321    0.9701   -1.7000 C   0  0  0  0  0
    6.5010   -0.0624   -2.7884 C   0  0  0  0  0
    7.1285    0.1991   -4.1543 C   0  0  0  0  0
    8.5596    0.7178   -4.1224 C   0  0  0  0  0
    9.6016   -0.1529   -3.4301 C   0  0  0  0  0
    9.1528    1.1173   -2.7700 C   0  0  0  0  0
    8.3577    1.0561   -1.4945 C   0  0  0  0  0
    8.9651    1.5762   -5.3447 C   0  0  0  0  0
    8.1610    2.6572   -5.7604 C   0  0  0  0  0
    8.4941    3.4865   -6.8352 C   0  0  0  0  0
    9.6676    3.2593   -7.5366 C   0  0  0  0  0
   10.4932    2.1933   -7.1671 C   0  0  0  0  0
   10.1346    1.3579   -6.0943 C   0  0  0  0  0
   11.7143    1.9651   -7.8809 C   0  0  0  0  0
   12.7031    1.7821   -8.4630 N   0  0  0  0  0
    6.6892    3.4279   -2.2433 C   0  0  0  0  0
    7.7358    3.4362   -2.8725 O   0  0  0  0  0
    6.0587    4.6105   -1.8957 N   0  0  0  0  0
    6.4930    5.8690   -2.3902 C   0  0  0  0  0
    6.9561    6.0316   -3.6937 C   0  0  0  0  0
    7.3845    7.2866   -4.0846 C   0  0  0  0  0
    7.3807    8.3737   -3.2962 N   0  0  0  0  0
    6.9182    8.1820   -2.0486 C   0  0  0  0  0
    6.4487    6.9776   -1.5483 C   0  0  0  0  0
    6.9603    9.5805   -1.0542 Cl  0  0  0  0  0
    7.9542    7.5597   -5.6801 Cl  0  0  0  0  0
   -0.1341    1.3077   -1.8220 H   0  0  0  0  0
   -0.7906    1.7280   -3.4073 H   0  0  0  0  0
   -0.3125    3.0108   -2.2842 H   0  0  0  0  0
    1.5534    0.9711   -3.6079 H   0  0  0  0  0
    1.3265    3.9962   -4.1150 H   0  0  0  0  0
    0.6406    2.7421   -5.1600 H   0  0  0  0  0
    2.3883    2.8610   -4.9699 H   0  0  0  0  0
    2.1208    3.2542   -1.8289 H   0  0  0  0  0
    3.9643    3.0810   -3.2613 H   0  0  0  0  0
    3.8788    1.3209   -3.1898 H   0  0  0  0  0
    4.4710    1.3383   -0.7733 H   0  0  0  0  0
    4.4317    3.0859   -0.7489 H   0  0  0  0  0
    6.4699    0.5322   -0.7570 H   0  0  0  0  0
    5.4203   -0.1851   -2.9029 H   0  0  0  0  0
    6.8629   -1.0394   -2.4383 H   0  0  0  0  0
    7.1109   -0.7321   -4.7389 H   0  0  0  0  0
    6.4697    0.8939   -4.6885 H   0  0  0  0  0
    9.2885   -1.1034   -3.0109 H   0  0  0  0  0
   10.6314   -0.1746   -3.7653 H   0  0  0  0  0
    9.8593    1.9419   -2.7493 H   0  0  0  0  0
    8.6837    0.1643   -0.9410 H   0  0  0  0  0
    8.6092    1.9070   -0.8520 H   0  0  0  0  0
    7.2435    2.8765   -5.2184 H   0  0  0  0  0
    7.8416    4.3120   -7.1068 H   0  0  0  0  0
    9.9369    3.9136   -8.3609 H   0  0  0  0  0
   10.7942    0.5346   -5.8353 H   0  0  0  0  0
    5.6929    4.6062   -0.9552 H   0  0  0  0  0
    6.9876    5.2068   -4.3956 H   0  0  0  0  0
    6.1066    6.9079   -0.5247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  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 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 10 50  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
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 14 54  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 20 59  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 60  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 61  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 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374844

>  <PubChem CID>
44424215

>  <Formula>
C25H29Cl2N5O

>  <Molecular Weight>
486.441000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H29Cl2N5O/c1-16(2)29-8-9-32(24(33)30-20-12-22(26)31-23(27)13-20)21-6-7-25(14-19(25)11-21)18-5-3-4-17(10-18)15-28/h3-5,10,12-13,16,19,21,29H,6-9,11,14H2,1-2H3,(H,30,31,33)/t19?,21-,25-/m1/s1

>  <InChI Key>
LCRYFIQZHFQDJZ-ZMFCXZKHSA-N

