
 CHEMBL337503

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.8305   -0.5314   -1.1721 C   0  0  0  0  0
    2.5421   -0.0068    0.2319 C   0  0  0  0  0
    2.9240    1.4638    0.3408 C   0  0  0  0  0
    1.9529    2.4903    0.2189 C   0  0  0  0  0
    2.3144    3.8176   -0.0656 C   0  0  0  0  0
    3.6929    4.0733   -0.1856 C   0  0  0  0  0
    4.6659    3.0738    0.0523 C   0  0  0  0  0
    4.2506    1.8123    0.4082 N   0  0  0  0  0
    5.2105    0.8351    1.0065 C   0  0  0  0  0
    6.1215    3.2741   -0.1024 C   0  0  0  0  0
    6.8730    2.4831   -0.9953 C   0  0  0  0  0
    8.2548    2.6513   -1.1229 C   0  0  0  0  0
    8.9056    3.6452   -0.3994 C   0  0  0  0  0
    8.1827    4.4514    0.4726 C   0  0  0  0  0
    6.8099    4.2504    0.6385 C   0  0  0  0  0
    4.1498    5.4038   -0.6119 C   0  0  0  0  0
    4.3512    5.6958   -1.7724 O   0  0  0  0  0
    4.2405    6.1718    0.4938 O   0  0  0  0  0
    4.5516    7.5613    0.2746 C   0  0  0  0  0
    6.0534    7.7705    0.2799 C   0  0  0  0  0
    1.2754    4.9172   -0.2721 C   0  0  0  0  0
    1.0198    5.7598    0.9876 C   0  0  0  0  0
   -0.0241    6.7570    0.8301 N   0  0  0  0  0
    0.1460    8.0823    1.1398 C   0  0  0  0  0
    1.1685    8.6582    1.4556 O   0  0  0  0  0
   -1.1793    8.7025    1.0807 C   0  0  0  0  0
   -1.5765   10.0013    1.3327 C   0  0  0  0  0
   -2.9456   10.2794    1.2482 C   0  0  0  0  0
   -3.8717    9.2669    0.9213 C   0  0  0  0  0
   -3.4459    7.9573    0.6782 C   0  0  0  0  0
   -2.0898    7.7092    0.7668 C   0  0  0  0  0
   -1.3469    6.4573    0.6418 C   0  0  0  0  0
   -1.8534    5.3658    0.4681 O   0  0  0  0  0
    0.5426    2.1365    0.4747 C   0  0  0  0  0
   -0.2639    2.0312   -0.4338 O   0  0  0  0  0
    0.2039    1.7794    2.1593 S   0  0  0  0  0
   -1.3076    2.7476    2.3944 C   0  0  0  0  0
   -1.7897    2.5803    3.8246 C   0  0  0  0  0
    2.5661   -1.5915   -1.2421 H   0  0  0  0  0
    3.8883   -0.4303   -1.4353 H   0  0  0  0  0
    2.2474    0.0122   -1.9237 H   0  0  0  0  0
    3.0744   -0.6125    0.9689 H   0  0  0  0  0
    1.4832   -0.1777    0.4399 H   0  0  0  0  0
    6.0622    1.3498    1.4540 H   0  0  0  0  0
    5.5227    0.1360    0.2295 H   0  0  0  0  0
    4.7111    0.3194    1.8312 H   0  0  0  0  0
    6.3980    1.7203   -1.6108 H   0  0  0  0  0
    8.8258    2.0208   -1.8023 H   0  0  0  0  0
    9.9760    3.8002   -0.5232 H   0  0  0  0  0
    8.6890    5.2445    1.0204 H   0  0  0  0  0
    6.2922    4.8892    1.3521 H   0  0  0  0  0
    4.0995    8.1219    1.0991 H   0  0  0  0  0
    4.0995    7.9246   -0.6549 H   0  0  0  0  0
    6.4885    7.4141    1.2194 H   0  0  0  0  0
    6.2990    8.8294    0.1618 H   0  0  0  0  0
    6.5299    7.2083   -0.5292 H   0  0  0  0  0
    0.3385    4.4795   -0.6308 H   0  0  0  0  0
    1.5859    5.5705   -1.0973 H   0  0  0  0  0
    1.9349    6.2625    1.3077 H   0  0  0  0  0
    0.7217    5.1085    1.8151 H   0  0  0  0  0
   -0.8592   10.7709    1.5995 H   0  0  0  0  0
   -3.3056   11.2885    1.4455 H   0  0  0  0  0
   -4.9327    9.5088    0.8686 H   0  0  0  0  0
   -4.1517    7.1669    0.4431 H   0  0  0  0  0
   -2.0813    2.4350    1.6877 H   0  0  0  0  0
   -1.0762    3.7988    2.2229 H   0  0  0  0  0
   -2.0942    1.5480    4.0260 H   0  0  0  0  0
   -2.6553    3.2257    4.0049 H   0  0  0  0  0
   -1.0151    2.8615    4.5478 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  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
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 14 50  1  0  0  0
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 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 32  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
 38 69  1  0  0  0
M  CHG  1   8   1
M  END

>  <Chemical Name>
CHEMBL337503

>  <PubChem CID>
10722997

>  <Formula>
C30H31N2O5S+

>  <Molecular Weight>
531.647000

>  <IUPAC Name>
ethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-ethyl-5-ethylsulfanylcarbonyl-1-methyl-2-phenylpyridin-1-ium-3-carboxylate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C(=C(C(=[N+]1C)C2=CC=CC=C2)C(=O)OCC)CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)SCC

>  <Isomeric SMILES>
CCC1=C(C(=C(C(=[N+]1C)C2=CC=CC=C2)C(=O)OCC)CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)SCC

>  <InChI Std. ID>
InChI=1S/C30H31N2O5S/c1-5-23-24(30(36)38-7-3)22(17-18-32-27(33)20-15-11-12-16-21(20)28(32)34)25(29(35)37-6-2)26(31(23)4)19-13-9-8-10-14-19/h8-16H,5-7,17-18H2,1-4H3/q+1

>  <InChI Key>
ALFKNYIWXLVKFC-UHFFFAOYSA-N

