
 MLS001003365

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.8677    0.6370   -0.1639 C   0  0  0  0  0
    2.3242    0.3724   -0.5437 C   0  0  0  0  0
    2.4937    0.0088   -2.0304 C   0  0  0  0  0
    1.7576   -1.2800   -2.4180 C   0  0  0  0  0
    1.9403   -1.6618   -3.8681 C   0  0  0  0  0
    1.4850   -0.8197   -4.8927 C   0  0  0  0  0
    1.6179   -1.1927   -6.2312 C   0  0  0  0  0
    2.1985   -2.4151   -6.5604 C   0  0  0  0  0
    2.6491   -3.2639   -5.5514 C   0  0  0  0  0
    2.5214   -2.8898   -4.2119 C   0  0  0  0  0
    3.1172    1.5530   -0.2109 N   0  0  0  0  0
    4.4662    1.4692    0.0647 C   0  0  0  0  0
    5.0933    0.4136    0.0627 O   0  0  0  0  0
    5.1292    2.8067    0.3900 C   0  0  0  0  0
    6.2455    3.0600   -0.4603 O   0  0  0  0  0
    5.9180    3.5618   -1.6722 C   0  0  0  0  0
    4.7971    3.8521   -2.0576 O   0  0  0  0  0
    7.1506    3.7920   -2.4651 C   0  0  0  0  0
    7.1507    4.8156   -3.4176 C   0  0  0  0  0
    8.3150    5.0639   -4.1623 C   0  0  0  0  0
    9.4605    4.2863   -3.9974 C   0  0  0  0  0
    9.4543    3.2665   -3.0334 C   0  0  0  0  0
    8.3048    3.0203   -2.2731 C   0  0  0  0  0
   10.9460    4.5234   -4.9358 S   0  0  0  0  0
   10.6842    5.4721   -5.9947 O   0  0  0  0  0
   12.0023    4.7433   -3.9691 O   0  0  0  0  0
   11.2258    2.9566   -5.7213 C   0  0  0  0  0
    8.2726    6.2026   -5.0518 N   0  0  0  0  0
    8.7388    7.2612   -4.6146 O   0  0  0  0  0
    7.6685    6.0434   -6.1196 O   0  0  0  0  0
    0.7944    0.9734    0.8766 H   0  0  0  0  0
    0.2549   -0.2640   -0.2582 H   0  0  0  0  0
    0.4303    1.4195   -0.7938 H   0  0  0  0  0
    2.6970   -0.4585    0.0684 H   0  0  0  0  0
    3.5615   -0.1101   -2.2580 H   0  0  0  0  0
    2.1491    0.8484   -2.6475 H   0  0  0  0  0
    0.6803   -1.1825   -2.2423 H   0  0  0  0  0
    2.1037   -2.0967   -1.7719 H   0  0  0  0  0
    1.0139    0.1312   -4.6557 H   0  0  0  0  0
    1.2610   -0.5312   -7.0163 H   0  0  0  0  0
    2.2950   -2.7084   -7.6022 H   0  0  0  0  0
    3.0957   -4.2212   -5.8069 H   0  0  0  0  0
    2.8725   -3.5697   -3.4388 H   0  0  0  0  0
    2.7621    2.4550   -0.5107 H   0  0  0  0  0
    5.5000    2.7462    1.4189 H   0  0  0  0  0
    4.4124    3.6360    0.3655 H   0  0  0  0  0
    6.2613    5.4293   -3.5605 H   0  0  0  0  0
   10.3445    2.6672   -2.8449 H   0  0  0  0  0
    8.3197    2.2225   -1.5306 H   0  0  0  0  0
   11.3996    2.1900   -4.9649 H   0  0  0  0  0
   12.1118    3.0511   -6.3535 H   0  0  0  0  0
   10.3590    2.7081   -6.3368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
MLS001003365

>  <PubChem CID>
3350604

>  <Formula>
C20H22N2O7S

>  <Molecular Weight>
434.463000

>  <IUPAC Name>
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H22N2O7S/c1-14(8-9-15-6-4-3-5-7-15)21-19(23)13-29-20(24)16-10-11-18(30(2,27)28)17(12-16)22(25)26/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,21,23)

>  <InChI Key>
CATKSXIRUDFSIO-UHFFFAOYSA-N

