
 MLS000859925

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.9222   -0.7607    2.2604 C   0  0  0  0  0
    2.0503    0.1764    2.6966 C   0  0  0  0  0
    2.3655   -0.1279    4.1626 C   0  0  0  0  0
    1.6050   -0.0047    5.1091 O   0  0  0  0  0
    3.6372   -0.6608    4.1833 N   0  0  0  0  0
    4.0518   -1.6350    5.2135 C   0  0  0  0  0
    5.1950   -2.6168    4.8128 C   0  0  0  0  0
    5.8491   -3.2559    5.6354 O   0  0  0  0  0
    5.3050   -2.8631    3.4611 N   0  0  0  0  0
    6.3602   -3.6500    2.8604 C   0  0  0  0  0
    5.9712   -3.7168    1.3894 C   0  0  0  0  0
    5.2591   -2.3824    1.1579 C   0  0  0  0  0
    4.4835   -2.1857    2.4625 C   0  0  0  0  0
    4.1667   -0.7240    2.8571 C   0  0  0  0  0
    3.2109   -0.1756    1.9542 O   0  0  0  0  0
    5.3192    0.0807    2.8341 O   0  0  0  0  0
    4.2801   -1.0227    6.6087 C   0  0  0  0  0
    5.4649   -0.0941    6.7336 C   0  0  0  0  0
    6.7024   -0.5807    7.1796 C   0  0  0  0  0
    7.7918    0.2773    7.3312 C   0  0  0  0  0
    7.6547    1.6322    7.0414 C   0  0  0  0  0
    6.4303    2.1272    6.5948 C   0  0  0  0  0
    5.3399    1.2688    6.4392 C   0  0  0  0  0
    1.6903    1.5506    2.4223 N   0  0  0  0  0
    2.5336    2.6033    2.6995 C   0  0  0  0  0
    3.6684    2.4564    3.1434 O   0  0  0  0  0
    1.9205    3.9628    2.3743 C   0  0  0  0  0
    2.0746    4.2910    0.8804 C   0  0  0  0  0
    2.2466    5.8061    0.6081 C   0  0  0  0  0
    1.4112    6.6322    1.6804 C   0  0  0  0  0
    1.2383    8.1626    1.3417 C   0  0  0  0  0
    0.8810    8.3661   -0.0909 C   0  0  0  0  0
    0.2690    9.3926   -0.7725 C   0  0  0  0  0
    0.2667    9.0580   -2.1112 N   0  0  0  0  0
    0.8800    7.8381   -2.2995 C   0  0  0  0  0
    1.1620    7.0921   -3.4439 C   0  0  0  0  0
    1.8422    5.8794   -3.2490 C   0  0  0  0  0
    2.2039    5.4273   -1.9697 C   0  0  0  0  0
    1.8867    6.1711   -0.8236 C   0  0  0  0  0
    1.2408    7.3938   -1.0417 C   0  0  0  0  0
    1.8345    6.3420    3.0823 N   0  0  0  0  0
    2.5412    5.0561    3.2387 C   0  0  0  0  0
    2.5960    7.3996    3.7424 C   0  0  0  0  0
    0.5099   -1.2214   -2.8500 C   0  0  0  0  0
    1.8056   -2.4253   -2.6768 S   0  0  0  0  0
    1.5419   -3.2549   -1.5262 O   0  0  0  0  0
    2.1429   -2.9660   -3.9710 O   0  0  0  0  0
    3.0020   -1.4147   -2.2933 O   0  0  0  0  0
    1.1611   -1.8047    2.4951 H   0  0  0  0  0
    0.7605   -0.7058    1.1782 H   0  0  0  0  0
   -0.0196   -0.5130    2.7632 H   0  0  0  0  0
    3.1805   -2.2995    5.3211 H   0  0  0  0  0
    7.3040   -3.1114    3.0009 H   0  0  0  0  0
    6.4359   -4.6317    3.3361 H   0  0  0  0  0
    6.8321   -3.8616    0.7312 H   0  0  0  0  0
    5.2694   -4.5437    1.2251 H   0  0  0  0  0
    6.0037   -1.5932    1.0063 H   0  0  0  0  0
    4.6019   -2.4065    0.2835 H   0  0  0  0  0
    3.5471   -2.7579    2.4042 H   0  0  0  0  0
    5.0277    0.9173    3.2465 H   0  0  0  0  0
    4.3973   -1.8322    7.3426 H   0  0  0  0  0
    3.3834   -0.4806    6.9344 H   0  0  0  0  0
    6.8266   -1.6358    7.4185 H   0  0  0  0  0
    8.7438   -0.1147    7.6788 H   0  0  0  0  0
    8.5014    2.3016    7.1650 H   0  0  0  0  0
    6.3217    3.1849    6.3714 H   0  0  0  0  0
    4.3892    1.6737    6.0989 H   0  0  0  0  0
    0.7089    1.7536    2.2924 H   0  0  0  0  0
    0.8494    3.9094    2.6174 H   0  0  0  0  0
    1.1893    3.9053    0.3562 H   0  0  0  0  0
    2.9302    3.7528    0.4513 H   0  0  0  0  0
    3.3062    6.0708    0.7351 H   0  0  0  0  0
    0.3876    6.2282    1.6140 H   0  0  0  0  0
    2.1755    8.7026    1.5214 H   0  0  0  0  0
    0.4641    8.5984    1.9843 H   0  0  0  0  0
   -0.1482   10.3333   -0.4393 H   0  0  0  0  0
   -0.1065    9.6341   -2.8526 H   0  0  0  0  0
    0.8923    7.4355   -4.4362 H   0  0  0  0  0
    2.1031    5.2775   -4.1175 H   0  0  0  0  0
    2.7449    4.4886   -1.8811 H   0  0  0  0  0
    3.6061    5.1640    2.9896 H   0  0  0  0  0
    2.4938    4.7555    4.2932 H   0  0  0  0  0
    2.0008    8.3124    3.8466 H   0  0  0  0  0
    3.5225    7.6332    3.2065 H   0  0  0  0  0
    2.8607    7.1044    4.7646 H   0  0  0  0  0
    0.8032   -0.4942   -3.6092 H   0  0  0  0  0
    0.3497   -0.7356   -1.8856 H   0  0  0  0  0
   -0.3976   -1.7425   -3.1623 H   0  0  0  0  0
    3.7194   -1.5297   -2.9535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 52  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 39  1  0  0  0
 29 72  1  0  0  0
 30 31  1  0  0  0
 30 41  1  0  0  0
 30 73  1  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 31 75  1  0  0  0
 32 33  2  0  0  0
 32 40  1  0  0  0
 33 34  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 37 38  2  0  0  0
 37 79  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42 81  1  0  0  0
 42 82  1  0  0  0
 43 83  1  0  0  0
 43 84  1  0  0  0
 43 85  1  0  0  0
 44 45  1  0  0  0
 44 86  1  0  0  0
 44 87  1  0  0  0
 44 88  1  0  0  0
 45 48  1  0  0  0
 45 47  2  0  0  0
 45 46  2  0  0  0
 48 89  1  0  0  0
M  END

>  <Chemical Name>
MLS000859925

>  <PubChem CID>
16219228

>  <Formula>
C34H41N5O8S

>  <Molecular Weight>
679.789000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

>  <Isomeric SMILES>
CC1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3C2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32?,33?;/m1./s1

>  <InChI Key>
ADYPXRFPBQGGAH-PCAWATMZSA-N

