
 CHEMBL540077

 79 82  0  0  0  0  0  0  0  0999 V2000
    2.2112    0.8028    0.2682 C   0  0  0  0  0
    3.6536    0.3013    0.1092 C   0  0  0  0  0
    3.8962   -0.3873   -1.2522 C   0  0  0  0  0
    3.0950   -1.6893   -1.4293 C   0  0  0  0  0
    3.3398   -2.3262   -2.7868 C   0  0  0  0  0
    4.6212   -2.7501   -3.1276 C   0  0  0  0  0
    4.8372   -3.3328   -4.3653 C   0  0  0  0  0
    3.8022   -3.4943   -5.2275 N   0  0  0  0  0
    2.5466   -3.1110   -4.9505 N   0  0  0  0  0
    2.2928   -2.5117   -3.7130 C   0  0  0  0  0
    1.1762   -2.1442   -3.4065 O   0  0  0  0  0
    1.5296   -3.3666   -5.9863 C   0  0  0  0  0
    0.1576   -3.0113   -5.8572 C   0  0  0  0  0
   -0.7566   -3.2883   -6.8756 C   0  0  0  0  0
   -0.3573   -3.9208   -8.0491 C   0  0  0  0  0
    0.9920   -4.2812   -8.2033 C   0  0  0  0  0
    1.9178   -4.0080   -7.1903 C   0  0  0  0  0
   -1.2960   -4.1647   -9.0020 O   0  0  0  0  0
   -1.0692   -4.7971  -10.2065 C   0  0  0  0  0
    6.4794   -3.8765   -4.8263 S   0  0  0  0  0
    6.9199   -2.2757   -5.5040 C   0  0  0  0  0
    7.4585   -1.2820   -4.6751 C   0  0  0  0  0
    7.7989   -0.0345   -5.2082 C   0  0  0  0  0
    7.6040    0.2222   -6.5703 C   0  0  0  0  0
    7.0681   -0.7707   -7.3986 C   0  0  0  0  0
    6.7266   -2.0177   -6.8663 C   0  0  0  0  0
    8.0310    1.7865   -7.2392 Cl  0  0  0  0  0
    4.5460    1.4457    0.2217 N   0  0  0  0  0
    5.3970    1.6258    1.2728 C   0  0  0  0  0
    5.4392    0.8127    2.1862 O   0  0  0  0  0
    6.2628    2.8660    1.3369 C   0  0  0  0  0
    7.7602    2.5388    1.5062 C   0  0  0  0  0
    8.5597    3.7769    1.4906 N   0  0  0  0  0
    8.1588    4.7361    2.5337 C   0  0  0  0  0
    6.6778    5.1076    2.3825 C   0  0  0  0  0
    5.7520    3.8751    2.3991 C   0  0  0  0  0
    5.4589    3.3350    3.8120 C   0  0  0  0  0
    4.1345    3.4263    4.2970 C   0  0  0  0  0
    3.8056    2.9774    5.5781 C   0  0  0  0  0
    4.7864    2.4273    6.3999 C   0  0  0  0  0
    6.0976    2.3191    5.9400 C   0  0  0  0  0
    6.4370    2.7652    4.6585 C   0  0  0  0  0
    1.2824    2.1953   -3.4961 Cl  0  0  0  0  0
    2.1040    1.3114    1.2503 H   0  0  0  0  0
    1.4792   -0.0283    0.2521 H   0  0  0  0  0
    1.9586    1.5293   -0.5326 H   0  0  0  0  0
    3.8480   -0.4341    0.9208 H   0  0  0  0  0
    4.9790   -0.6253   -1.3260 H   0  0  0  0  0
    3.6423    0.3217   -2.0717 H   0  0  0  0  0
    2.0184   -1.4663   -1.3083 H   0  0  0  0  0
    3.3770   -2.4123   -0.6340 H   0  0  0  0  0
    5.4466   -2.6295   -2.4378 H   0  0  0  0  0
   -0.2545   -2.5239   -5.0002 H   0  0  0  0  0
   -1.7947   -3.0064   -6.7473 H   0  0  0  0  0
    1.3351   -4.7737   -9.1032 H   0  0  0  0  0
    2.9451   -4.3051   -7.3534 H   0  0  0  0  0
   -2.0235   -4.8463  -10.7707 H   0  0  0  0  0
   -0.7081   -5.8332  -10.0343 H   0  0  0  0  0
   -0.3326   -4.2257  -10.8098 H   0  0  0  0  0
    7.6112   -1.4749   -3.6208 H   0  0  0  0  0
    8.2134    0.7310   -4.5643 H   0  0  0  0  0
    6.9163   -0.5766   -8.4526 H   0  0  0  0  0
    6.3118   -2.7822   -7.5108 H   0  0  0  0  0
    4.4950    2.1717   -0.5101 H   0  0  0  0  0
    6.1839    3.3961    0.3600 H   0  0  0  0  0
    8.0848    1.8989    0.6567 H   0  0  0  0  0
    7.9605    1.9558    2.4239 H   0  0  0  0  0
    9.5692    3.5340    1.6231 H   0  0  0  0  0
    8.3897    4.3476    3.5401 H   0  0  0  0  0
    8.7611    5.6629    2.4206 H   0  0  0  0  0
    6.3608    5.8490    3.1471 H   0  0  0  0  0
    6.5778    5.5942    1.3859 H   0  0  0  0  0
    4.7730    4.2391    2.0125 H   0  0  0  0  0
    3.3511    3.8537    3.6836 H   0  0  0  0  0
    2.7870    3.0608    5.9346 H   0  0  0  0  0
    4.5304    2.0842    7.3940 H   0  0  0  0  0
    6.8577    1.8897    6.5801 H   0  0  0  0  0
    7.4576    2.6557    4.3593 H   0  0  0  0  0
    0.4217    1.4752   -2.7006 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 35 72  1  0  0  0
 36 37  1  0  0  0
 36 73  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 39 40  2  0  0  0
 39 75  1  0  0  0
 40 41  1  0  0  0
 40 76  1  0  0  0
 41 42  2  0  0  0
 41 77  1  0  0  0
 42 78  1  0  0  0
 43 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540077

>  <PubChem CID>
45265261

>  <Formula>
C33H36Cl2N4O3S

>  <Molecular Weight>
639.636000

>  <IUPAC Name>
(3S,4R)-N-[(2R)-4-[6-(4-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]butan-2-yl]-4-phenylpiperidine-3-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC1=CC(=NN(C1=O)C2=CC=C(C=C2)OC)SC3=CC=C(C=C3)Cl)NC(=O)C4CNCCC4C5=CC=CC=C5.Cl

>  <Isomeric SMILES>
C[C@H](CCC1=CC(=NN(C1=O)C2=CC=C(C=C2)OC)SC3=CC=C(C=C3)Cl)NC(=O)[C@@H]4CNCC[C@H]4C5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C33H35ClN4O3S.ClH/c1-22(36-32(39)30-21-35-19-18-29(30)23-6-4-3-5-7-23)8-9-24-20-31(42-28-16-10-25(34)11-17-28)37-38(33(24)40)26-12-14-27(41-2)15-13-26;/h3-7,10-17,20,22,29-30,35H,8-9,18-19,21H2,1-2H3,(H,36,39);1H/t22-,29+,30-;/m1./s1

>  <InChI Key>
AJGOIOKVJLEJPW-RTDQFXPUSA-N

