
 CHEMBL433594

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.1734   -2.1305    2.1370 C   0  0  0  0  0
    3.8208   -1.1201    1.0771 C   0  0  0  0  0
    4.5167    0.1049    1.0723 C   0  0  0  0  0
    4.2873    1.1021    0.1230 C   0  0  0  0  0
    3.3266    0.8161   -0.8606 C   0  0  0  0  0
    2.5776   -0.3787   -0.8659 C   0  0  0  0  0
    2.7935   -1.3418    0.1399 C   0  0  0  0  0
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    1.5179   -0.5536   -1.9218 C   0  0  0  0  0
    4.9940    2.4256    0.1214 C   0  0  0  0  0
    6.3125    2.5965    0.4063 C   0  0  0  0  0
    6.9935    3.8784    0.0631 C   0  0  0  0  0
    8.3878    4.0206    0.0118 C   0  0  0  0  0
    8.9923    5.2413   -0.3473 C   0  0  0  0  0
    8.1981    6.3503   -0.6314 C   0  0  0  0  0
    6.8076    6.2215   -0.6061 C   0  0  0  0  0
    6.2254    4.9887   -0.2879 C   0  0  0  0  0
    4.8460    4.8509   -0.3694 N   0  0  0  0  0
    4.1872    3.6648   -0.2197 C   0  0  0  0  0
    2.9649    3.6543   -0.3544 O   0  0  0  0  0
    8.8585    7.8782   -1.0873 Cl  0  0  0  0  0
   10.4701    5.3172   -0.3400 C   0  0  0  0  0
   11.0261    6.0854    0.4447 O   0  0  0  0  0
   11.2244    4.4600   -1.1102 N   0  0  0  0  0
   10.8227    3.5843   -2.1143 C   0  0  0  0  0
    9.5949    3.5430   -2.6275 N   0  0  0  0  0
    9.5925    2.2967   -3.7377 S   0  0  0  0  0
   11.1878    1.8085   -3.6211 N   0  0  0  0  0
   11.7150    2.6193   -2.7022 C   0  0  0  0  0
    7.1178    1.5602    0.8721 O   0  0  0  0  0
    7.8092    1.8378    2.1076 C   0  0  0  0  0
    7.0883    1.2848    3.3334 C   0  0  0  0  0
    7.7885    1.6740    4.6477 C   0  0  0  0  0
    7.7871    3.2040    4.8550 C   0  0  0  0  0
    7.9824    3.6275    6.3123 C   0  0  0  0  0
    8.6205    2.5107    7.1219 C   0  0  0  0  0
    7.7787    1.2337    7.0492 C   0  0  0  0  0
    7.1039    1.0256    5.7656 N   0  0  0  0  0
    4.1758   -3.1453    1.7263 H   0  0  0  0  0
    3.4623   -2.0712    2.9661 H   0  0  0  0  0
    5.1806   -1.9545    2.5313 H   0  0  0  0  0
    5.2504    0.2634    1.8473 H   0  0  0  0  0
    3.1245    1.5488   -1.6414 H   0  0  0  0  0
    1.8436   -2.9605    1.2143 H   0  0  0  0  0
    2.4612   -3.3910   -0.4015 H   0  0  0  0  0
    0.9625   -2.4491   -0.1980 H   0  0  0  0  0
    1.5657   -1.5558   -2.3594 H   0  0  0  0  0
    1.6485    0.1578   -2.7441 H   0  0  0  0  0
    0.5266   -0.3907   -1.4867 H   0  0  0  0  0
    9.0305    3.1683    0.2144 H   0  0  0  0  0
    6.1832    7.0730   -0.8645 H   0  0  0  0  0
    4.2581    5.6354   -0.6199 H   0  0  0  0  0
   12.2150    4.5065   -0.9115 H   0  0  0  0  0
   12.7564    2.4745   -2.4519 H   0  0  0  0  0
    7.9873    2.9056    2.2449 H   0  0  0  0  0
    8.7921    1.3590    2.0252 H   0  0  0  0  0
    7.0367    0.1919    3.2445 H   0  0  0  0  0
    6.0530    1.6468    3.3460 H   0  0  0  0  0
    8.8239    1.3100    4.6018 H   0  0  0  0  0
    6.8557    3.6513    4.4844 H   0  0  0  0  0
    8.5992    3.6401    4.2599 H   0  0  0  0  0
    8.5920    4.5367    6.3592 H   0  0  0  0  0
    7.0079    3.8804    6.7485 H   0  0  0  0  0
    9.6273    2.3132    6.7324 H   0  0  0  0  0
    8.7382    2.8202    8.1662 H   0  0  0  0  0
    8.4230    0.3752    7.2720 H   0  0  0  0  0
    7.0088    1.2606    7.8284 H   0  0  0  0  0
    6.9837    0.0271    5.5999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
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 10 11  2  0  0  0
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 12 13  2  0  0  0
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 19 20  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
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 33 38  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433594

>  <PubChem CID>
44395462

>  <Formula>
C28H30ClN5O3S

>  <Molecular Weight>
552.090000

>  <IUPAC Name>
7-chloro-2-oxo-4-[2-[(2S)-piperidin-2-yl]ethoxy]-N-(1,2,5-thiadiazol-3-yl)-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NSN=C4)OCCC5CCCCN5

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NSN=C4)OCC[C@@H]5CCCCN5

>  <InChI Std. ID>
InChI=1S/C28H30ClN5O3S/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-7-19-6-4-5-8-30-19)21-12-20(22(29)13-23(21)32-28(25)36)27(35)33-24-14-31-38-34-24/h10-14,19,30H,4-9H2,1-3H3,(H,32,36)(H,33,34,35)/t19-/m0/s1

>  <InChI Key>
BEDCPQWYYPUQGP-IBGZPJMESA-N

