
 CHEMBL543430

 79 82  0  0  0  0  0  0  0  0999 V2000
    2.5923    0.9159   -0.4481 C   0  0  0  0  0
    3.8904    0.0978   -0.3874 C   0  0  0  0  0
    4.0227   -0.9179   -1.5318 C   0  0  0  0  0
    2.9397   -2.0034   -1.5086 C   0  0  0  0  0
    3.1849   -3.0218   -2.5997 C   0  0  0  0  0
    4.3249   -3.8238   -2.5534 C   0  0  0  0  0
    4.5347   -4.7698   -3.5449 C   0  0  0  0  0
    3.6326   -4.9065   -4.5492 N   0  0  0  0  0
    2.5371   -4.1430   -4.6445 N   0  0  0  0  0
    2.2809   -3.1893   -3.6636 C   0  0  0  0  0
    1.2668   -2.5153   -3.6947 O   0  0  0  0  0
    1.6537   -4.3688   -5.7807 C   0  0  0  0  0
    1.6333   -5.6339   -6.4006 C   0  0  0  0  0
    0.7903   -5.8861   -7.4858 C   0  0  0  0  0
   -0.0369   -4.8809   -7.9940 C   0  0  0  0  0
   -0.0085   -3.6062   -7.3995 C   0  0  0  0  0
    0.8224   -3.3528   -6.3077 C   0  0  0  0  0
   -0.8396   -5.1695   -9.0525 O   0  0  0  0  0
   -1.6877   -4.2729   -9.6709 C   0  0  0  0  0
    5.9981   -5.8002   -3.5108 S   0  0  0  0  0
    6.9556   -4.6224   -4.4688 C   0  0  0  0  0
    7.6807   -3.6115   -3.8229 C   0  0  0  0  0
    8.4242   -2.6942   -4.5731 C   0  0  0  0  0
    8.4460   -2.7850   -5.9697 C   0  0  0  0  0
    7.7232   -3.7948   -6.6152 C   0  0  0  0  0
    6.9794   -4.7122   -5.8661 C   0  0  0  0  0
    9.3783   -1.6346   -6.9104 Cl  0  0  0  0  0
    5.0207    1.0082   -0.4621 N   0  0  0  0  0
    5.9873    1.0618    0.4956 C   0  0  0  0  0
    5.9478    0.3087    1.4595 O   0  0  0  0  0
    7.1169    2.0611    0.3746 C   0  0  0  0  0
    8.4971    1.3825    0.2783 C   0  0  0  0  0
    9.5503    2.3979    0.1020 N   0  0  0  0  0
    9.5865    3.3837    1.1958 C   0  0  0  0  0
    8.2339    4.0987    1.3240 C   0  0  0  0  0
    7.0574    3.1202    1.5064 C   0  0  0  0  0
    6.8858    2.5755    2.9388 C   0  0  0  0  0
    5.6970    2.8940    3.6333 C   0  0  0  0  0
    5.4715    2.4189    4.9272 C   0  0  0  0  0
    6.4236    1.6191    5.5549 C   0  0  0  0  0
    7.6027    1.2902    4.8892 C   0  0  0  0  0
    7.8371    1.7593    3.5930 C   0  0  0  0  0
   -4.8046    0.5439    2.0056 Cl  0  0  0  0  0
    2.5732    1.6498    0.3855 H   0  0  0  0  0
    1.6974    0.2708   -0.3402 H   0  0  0  0  0
    2.5255    1.4700   -1.4093 H   0  0  0  0  0
    3.8939   -0.4676    0.5709 H   0  0  0  0  0
    5.0168   -1.4027   -1.4197 H   0  0  0  0  0
    4.0038   -0.3907   -2.5115 H   0  0  0  0  0
    1.9521   -1.5193   -1.6398 H   0  0  0  0  0
    2.9319   -2.5256   -0.5272 H   0  0  0  0  0
    5.0412   -3.7207   -1.7474 H   0  0  0  0  0
    2.2573   -6.4366   -6.0287 H   0  0  0  0  0
    0.7796   -6.8712   -7.9346 H   0  0  0  0  0
   -0.6246   -2.8013   -7.7768 H   0  0  0  0  0
    0.8212   -2.3514   -5.9105 H   0  0  0  0  0
   -2.2213   -4.7883  -10.4949 H   0  0  0  0  0
   -1.1063   -3.4286  -10.0997 H   0  0  0  0  0
   -2.4406   -3.8908   -8.9484 H   0  0  0  0  0
    7.6671   -3.5357   -2.7431 H   0  0  0  0  0
    8.9823   -1.9142   -4.0704 H   0  0  0  0  0
    7.7376   -3.8686   -7.6952 H   0  0  0  0  0
    6.4214   -5.4906   -6.3706 H   0  0  0  0  0
    5.0896    1.6314   -1.2819 H   0  0  0  0  0
    6.9987    2.6186   -0.5830 H   0  0  0  0  0
    8.5020    0.7124   -0.6094 H   0  0  0  0  0
    8.7145    0.7370    1.1482 H   0  0  0  0  0
   10.4799    1.9208    0.0426 H   0  0  0  0  0
    9.8996    2.9127    2.1425 H   0  0  0  0  0
   10.3606    4.1470    0.9662 H   0  0  0  0  0
    8.2454    4.8583    2.1344 H   0  0  0  0  0
    8.0758    4.6385    0.3628 H   0  0  0  0  0
    6.1404    3.7190    1.3037 H   0  0  0  0  0
    4.9360    3.5091    3.1695 H   0  0  0  0  0
    4.5538    2.6709    5.4427 H   0  0  0  0  0
    6.2467    1.2514    6.5573 H   0  0  0  0  0
    8.3396    0.6655    5.3775 H   0  0  0  0  0
    8.7550    1.4673    3.1303 H   0  0  0  0  0
   -4.4761   -0.5447    2.7799 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>
CHEMBL543430

>  <PubChem CID>
45262066

>  <Formula>
C33H36Cl2N4O3S

>  <Molecular Weight>
639.636000

>  <IUPAC Name>
(3S,4S)-N-[(2S)-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+;/m0./s1

>  <InChI Key>
AJGOIOKVJLEJPW-KXMWQSARSA-N

