
 CHEMBL403743

 84 88  0  0  0  0  0  0  0  0999 V2000
    5.3686    0.2257    1.8945 C   0  0  0  0  0
    4.8237    0.1705    0.5102 C   0  0  0  0  0
    4.4303    1.2360   -0.2902 C   0  0  0  0  0
    3.7636    0.6231   -1.7556 S   0  0  0  0  0
    4.1433   -0.9534   -1.2573 C   0  0  0  0  0
    4.6917   -1.0774   -0.0732 N   0  0  0  0  0
    3.8525   -1.9576   -2.1301 N   0  0  0  0  0
    4.2408   -3.2590   -1.9840 C   0  0  0  0  0
    3.8534   -4.0958   -2.7929 O   0  0  0  0  0
    5.1149   -3.5260   -0.9701 N   0  0  0  0  0
    5.8215   -4.7746   -0.7091 C   0  0  0  0  0
    6.2654   -5.5423   -1.9756 C   0  0  0  0  0
    6.9267   -6.8290   -1.7264 N   0  0  0  0  0
    6.3694   -7.6470   -0.6502 C   0  0  0  0  0
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    4.5235    2.6560    0.0127 C   0  0  0  0  0
    4.9311    3.0669    1.1016 O   0  0  0  0  0
    4.1000    3.6638   -1.0295 C   0  0  0  0  0
    5.6390   -0.7772    2.2423 H   0  0  0  0  0
    4.6165    0.6253    2.5820 H   0  0  0  0  0
    6.2650    0.8499    1.9391 H   0  0  0  0  0
    3.3316   -1.7408   -2.9667 H   0  0  0  0  0
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    6.7558   -4.4242   -0.2437 H   0  0  0  0  0
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    5.4161   -5.7826   -2.6202 H   0  0  0  0  0
    5.4539   -8.1160   -1.0225 H   0  0  0  0  0
    7.0642   -8.4454   -0.3855 H   0  0  0  0  0
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    7.0752   -6.4161    0.9567 H   0  0  0  0  0
    5.0769   -5.0775    1.2919 H   0  0  0  0  0
    3.7151   -6.6586   -0.9557 H   0  0  0  0  0
    3.1405   -5.1830   -0.2642 H   0  0  0  0  0
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    1.0895   -6.2045    3.7717 H   0  0  0  0  0
    0.4364   -6.6032    2.1862 H   0  0  0  0  0
    2.2521   -8.3203    3.9294 H   0  0  0  0  0
    0.5833   -8.6442    3.4640 H   0  0  0  0  0
    1.2092   -8.9964    1.1305 H   0  0  0  0  0
    4.0539   -8.2636    1.9232 H   0  0  0  0  0
    3.4989   -8.7187    0.3052 H   0  0  0  0  0
    3.2067  -10.3920    3.0144 H   0  0  0  0  0
    3.0017  -10.8327    1.3395 H   0  0  0  0  0
    0.8970  -11.8640    0.5026 H   0  0  0  0  0
   -0.9468  -13.4139    1.1013 H   0  0  0  0  0
   -0.3491  -12.5722    5.2568 H   0  0  0  0  0
    1.5092  -11.0262    4.6961 H   0  0  0  0  0
    7.9408   -9.2782   -1.9040 H   0  0  0  0  0
    5.6893   -8.9828   -3.2477 H   0  0  0  0  0
    6.5615  -10.5151   -3.3297 H   0  0  0  0  0
    5.8607   -9.8953   -5.5653 H   0  0  0  0  0
    6.6151   -8.3035   -5.4561 H   0  0  0  0  0
    9.9259   -9.6398   -5.5957 H   0  0  0  0  0
    8.9804   -8.1553   -5.5231 H   0  0  0  0  0
    9.3814  -10.2773   -3.3532 H   0  0  0  0  0
    9.9884   -8.6228   -3.2917 H   0  0  0  0  0
    4.5472    3.4387   -2.0009 H   0  0  0  0  0
    4.4523    4.6566   -0.7306 H   0  0  0  0  0
    3.0098    3.6875   -1.1010 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 45  1  0  0  0
  2  6  1  0  0  0
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  3  4  1  0  0  0
  3 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL403743

>  <PubChem CID>
44445916

>  <Formula>
C31H42FN5O4S

>  <Molecular Weight>
599.766000

>  <IUPAC Name>
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-(oxane-4-carbonyl)piperidin-3-yl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC(=N1)NC(=O)NC2CN(CCC2CN3CCCC(C3)CC4=CC=C(C=C4)F)C(=O)C5CCOCC5)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC(=O)N[C@@H]2CN(CC[C@H]2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F)C(=O)C5CCOCC5)C(=O)C

>  <InChI Std. ID>
InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-19-37(29(39)24-10-14-41-15-11-24)13-9-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25-,27+/m0/s1

>  <InChI Key>
ABTYEFIQKNTICU-SCTDOJESSA-N

