
 CHEMBL489412

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.9525   -2.4541    6.5840 C   0  0  0  0  0
    5.8714   -1.4584    5.4689 C   0  0  0  0  0
    5.0599   -0.3901    5.4829 C   0  0  0  0  0
    5.0557    0.5360    4.3726 C   0  0  0  0  0
    5.8683    0.3758    3.3117 C   0  0  0  0  0
    6.7740   -0.8127    3.3001 C   0  0  0  0  0
    7.5592   -1.0329    2.3802 O   0  0  0  0  0
    6.6964   -1.6560    4.3858 N   0  0  0  0  0
    5.8239    1.4025    2.2307 C   0  0  0  0  0
    4.9674    2.2832    2.2099 O   0  0  0  0  0
    6.8112    1.3040    1.2840 N   0  0  0  0  0
    6.9328    2.2267    0.1783 C   0  0  0  0  0
    7.6132    3.5504    0.5633 C   0  0  0  0  0
    7.6300    4.4894   -0.6541 C   0  0  0  0  0
    8.4899    5.7338   -0.4213 C   0  0  0  0  0
    9.8568    5.4294    0.0272 N   0  0  0  0  0
    9.8048    4.6329    1.2601 C   0  0  0  0  0
    9.0334    3.3209    1.1074 C   0  0  0  0  0
   10.6650    4.8233   -1.0521 C   0  0  0  0  0
   12.1597    4.6387   -0.7399 C   0  0  0  0  0
   12.7783    5.9224   -0.5802 O   0  0  0  0  0
   13.3093    6.2126    0.6236 C   0  0  0  0  0
   13.3991    5.4390    1.5672 O   0  0  0  0  0
   13.8002    7.6227    0.7011 C   0  0  0  0  0
   14.3038    8.0234    1.9515 C   0  0  0  0  0
   14.7772    9.3208    2.1463 C   0  0  0  0  0
   14.7165   10.2710    1.1168 C   0  0  0  0  0
   14.2743    9.8529   -0.1438 C   0  0  0  0  0
   13.8173    8.5419   -0.3661 C   0  0  0  0  0
   13.3379    8.1588   -1.5910 O   0  0  0  0  0
   14.0011    8.7031   -2.7267 C   0  0  0  0  0
   15.2820   11.5529    1.2506 N   0  0  0  0  0
   15.3955    9.7487    3.7040 Cl  0  0  0  0  0
    6.9889   -2.5707    6.9186 H   0  0  0  0  0
    5.5834   -3.4299    6.2519 H   0  0  0  0  0
    5.3589   -2.1440    7.4500 H   0  0  0  0  0
    4.3968   -0.1847    6.3179 H   0  0  0  0  0
    4.3769    1.3830    4.4392 H   0  0  0  0  0
    7.3179   -2.4561    4.3617 H   0  0  0  0  0
    7.4761    0.5325    1.3520 H   0  0  0  0  0
    5.9296    2.4225   -0.2174 H   0  0  0  0  0
    7.5049    1.7123   -0.6018 H   0  0  0  0  0
    7.0285    4.0366    1.3564 H   0  0  0  0  0
    6.6043    4.8022   -0.8866 H   0  0  0  0  0
    7.9926    3.9517   -1.5389 H   0  0  0  0  0
    8.5176    6.3397   -1.3354 H   0  0  0  0  0
    8.0057    6.3688    0.3321 H   0  0  0  0  0
   10.8104    4.4300    1.6415 H   0  0  0  0  0
    9.3276    5.2379    2.0429 H   0  0  0  0  0
    9.5857    2.6371    0.4522 H   0  0  0  0  0
    8.9782    2.8314    2.0879 H   0  0  0  0  0
   10.6043    5.4869   -1.9249 H   0  0  0  0  0
   10.2586    3.8540   -1.3607 H   0  0  0  0  0
   12.6413    4.1672   -1.6043 H   0  0  0  0  0
   12.3210    3.9677    0.1097 H   0  0  0  0  0
   14.3288    7.3172    2.7797 H   0  0  0  0  0
   14.2739   10.5766   -0.9531 H   0  0  0  0  0
   13.6441    9.7166   -2.9333 H   0  0  0  0  0
   13.7475    8.0802   -3.5901 H   0  0  0  0  0
   15.0901    8.6857   -2.6096 H   0  0  0  0  0
   14.8598   12.2602    0.6573 H   0  0  0  0  0
   15.3454   11.8496    2.2235 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  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489412

>  <PubChem CID>
42625659

>  <Formula>
C23H29ClN4O5

>  <Molecular Weight>
476.958000

>  <IUPAC Name>
2-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C(=O)N1)C(=O)NCC2CCN(CC2)CCOC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <Isomeric SMILES>
CC1=CC=C(C(=O)N1)C(=O)NCC2CCN(CC2)CCOC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C23H29ClN4O5/c1-14-3-4-16(22(30)27-14)21(29)26-13-15-5-7-28(8-6-15)9-10-33-23(31)17-11-18(24)19(25)12-20(17)32-2/h3-4,11-12,15H,5-10,13,25H2,1-2H3,(H,26,29)(H,27,30)

>  <InChI Key>
AICYJQTUJDSUTM-UHFFFAOYSA-N

