
 SA II

106109  0  0  0  0  0  0  0  0999 V2000
    2.0895   -0.0240    2.9398 C   0  0  0  0  0
    1.9194    0.8358    1.6884 C   0  0  0  0  0
    3.0393    0.5676    0.6579 C   0  0  0  0  0
    2.8993    1.3456   -0.6802 C   0  0  0  0  0
    3.8520    1.4960   -1.4532 O   0  0  0  0  0
    1.6703    1.9053   -0.9416 N   0  0  0  0  0
    1.3631    2.8052   -2.0563 C   0  0  0  0  0
    2.1159    4.1459   -1.8504 C   0  0  0  0  0
    1.5516    5.1659   -1.4611 O   0  0  0  0  0
    3.4775    4.0673   -2.0542 N   0  0  0  0  0
    4.4063    5.0658   -1.5196 C   0  0  0  0  0
    4.7866    4.5651   -0.0905 C   0  0  0  0  0
    4.0522    3.8227    0.5710 O   0  0  0  0  0
    5.9645    5.0032    0.4782 N   0  0  0  0  0
    6.1889    4.8299    1.9264 C   0  0  0  0  0
    6.6212    3.4168    2.3950 C   0  0  0  0  0
    6.8722    3.1782    3.5757 O   0  0  0  0  0
    6.6037    2.4310    1.4348 N   0  0  0  0  0
    6.7073    1.0043    1.7605 C   0  0  0  0  0
    5.4774    0.2466    1.1823 C   0  0  0  0  0
    5.4863   -0.9437    0.8840 O   0  0  0  0  0
    4.3235    1.0001    1.2203 N   0  0  0  0  0
    8.0420    0.4110    1.2919 C   0  0  0  0  0
    9.2349    1.0334    2.0316 C   0  0  0  0  0
   10.5772    0.3698    1.7130 C   0  0  0  0  0
   11.0131    0.4297    0.2465 C   0  0  0  0  0
   11.2125    1.8574   -0.2702 C   0  0  0  0  0
   11.6975    1.8526   -1.7240 C   0  0  0  0  0
   11.8288    3.2529   -2.3258 C   0  0  0  0  0
   12.8857    4.0305   -1.6909 N   0  0  0  0  0
    7.0802    5.9273    2.5335 C   0  0  0  0  0
    8.5349    5.8943    2.1243 C   0  0  0  0  0
    8.9919    6.6114    1.0111 C   0  0  0  0  0
   10.3473    6.6017    0.6711 C   0  0  0  0  0
   11.2579    5.8841    1.4437 C   0  0  0  0  0
   10.8158    5.1666    2.5518 C   0  0  0  0  0
    9.4627    5.1707    2.8893 C   0  0  0  0  0
    5.5990    5.2379   -2.4714 C   0  0  0  0  0
    5.2146    5.8359   -3.7982 C   0  0  0  0  0
    5.1897    7.1838   -4.1071 C   0  0  0  0  0
    4.7772    7.3217   -5.4070 N   0  0  0  0  0
    4.5350    6.0897   -5.9633 C   0  0  0  0  0
    4.1017    5.7555   -7.2517 C   0  0  0  0  0
    3.9272    4.3997   -7.5462 C   0  0  0  0  0
    4.1816    3.4208   -6.5898 C   0  0  0  0  0
    4.6217    3.7746   -5.3072 C   0  0  0  0  0
    4.8013    5.1359   -4.9802 C   0  0  0  0  0
    1.5809    2.1818   -3.4408 C   0  0  0  0  0
    0.7770    0.8873   -3.6221 C   0  0  0  0  0
    0.9185    0.2684   -5.0137 C   0  0  0  0  0
    2.2856   -0.1307   -5.3250 N   0  0  0  0  0
    0.6259    0.5556    1.1310 O   0  0  0  0  0
    1.2931    0.1888    3.6615 H   0  0  0  0  0
    3.0500    0.1543    3.4328 H   0  0  0  0  0
    2.0124   -1.0884    2.6921 H   0  0  0  0  0
    1.9215    1.8950    1.9758 H   0  0  0  0  0
    3.0710   -0.4961    0.3941 H   0  0  0  0  0
    0.9013    1.6372   -0.3298 H   0  0  0  0  0
    0.2956    3.0412   -1.9540 H   0  0  0  0  0
    3.8374    3.1117   -2.0859 H   0  0  0  0  0
    3.8805    6.0194   -1.3894 H   0  0  0  0  0
    6.6150    5.5845   -0.0305 H   0  0  0  0  0
    5.2003    4.9633    2.3890 H   0  0  0  0  0
    6.3781    2.6858    0.4810 H   0  0  0  0  0
    6.6299    0.8822    2.8494 H   0  0  0  0  0
    4.4390    2.0106    1.3148 H   0  0  0  0  0
    8.1459    0.5585    0.2122 H   0  0  0  0  0
    8.0422   -0.6731    1.4663 H   0  0  0  0  0
    9.0671    0.9482    3.1127 H   0  0  0  0  0
    9.2945    2.1050    1.8155 H   0  0  0  0  0
   10.5361   -0.6817    2.0215 H   0  0  0  0  0
   11.3511    0.8415    2.3315 H   0  0  0  0  0
   10.2885   -0.0990   -0.3827 H   0  0  0  0  0
   11.9599   -0.1169    0.1515 H   0  0  0  0  0
   11.9388    2.3708    0.3700 H   0  0  0  0  0
   10.2719    2.4156   -0.2117 H   0  0  0  0  0
   10.9847    1.2844   -2.3347 H   0  0  0  0  0
   12.6582    1.3271   -1.7933 H   0  0  0  0  0
   10.8779    3.7905   -2.2418 H   0  0  0  0  0
   12.0582    3.1605   -3.3928 H   0  0  0  0  0
   12.6615    4.1754   -0.7081 H   0  0  0  0  0
   12.9240    4.9562   -2.1152 H   0  0  0  0  0
    7.0303    5.8734    3.6294 H   0  0  0  0  0
    6.6680    6.9122    2.2756 H   0  0  0  0  0
    8.3072    7.2111    0.4166 H   0  0  0  0  0
   10.6967    7.1738   -0.1849 H   0  0  0  0  0
   12.3163    5.8969    1.1946 H   0  0  0  0  0
   11.5240    4.6153    3.1645 H   0  0  0  0  0
    9.1393    4.6163    3.7700 H   0  0  0  0  0
    6.0984    4.2742   -2.6334 H   0  0  0  0  0
    6.3518    5.8976   -2.0240 H   0  0  0  0  0
    5.4198    8.0592   -3.5136 H   0  0  0  0  0
    4.6603    8.2007   -5.8920 H   0  0  0  0  0
    3.9036    6.5142   -8.0010 H   0  0  0  0  0
    3.5890    4.1061   -8.5378 H   0  0  0  0  0
    4.0402    2.3738   -6.8419 H   0  0  0  0  0
    4.8177    3.0003   -4.5712 H   0  0  0  0  0
    2.6424    1.9793   -3.6075 H   0  0  0  0  0
    1.2841    2.9074   -4.2086 H   0  0  0  0  0
   -0.2846    1.0946   -3.4415 H   0  0  0  0  0
    1.0833    0.1470   -2.8725 H   0  0  0  0  0
    0.5629    0.9684   -5.7779 H   0  0  0  0  0
    0.2788   -0.6202   -5.0722 H   0  0  0  0  0
    2.8835    0.6933   -5.3675 H   0  0  0  0  0
    2.6577   -0.6978   -4.5621 H   0  0  0  0  0
   -0.0192    0.5919    1.8619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2 52  1  0  0  0
  2  3  1  0  0  0
  2 56  1  0  0  0
  3 22  1  0  0  0
  3  4  1  0  0  0
  3 57  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 59  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 61  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 63  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 65  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 27 76  1  0  0  0
 28 29  1  0  0  0
 28 77  1  0  0  0
 28 78  1  0  0  0
 29 30  1  0  0  0
 29 79  1  0  0  0
 29 80  1  0  0  0
 30 81  1  0  0  0
 30 82  1  0  0  0
 31 32  1  0  0  0
 31 83  1  0  0  0
 31 84  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 85  1  0  0  0
 34 35  2  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 36 37  2  0  0  0
 36 88  1  0  0  0
 37 89  1  0  0  0
 38 39  1  0  0  0
 38 90  1  0  0  0
 38 91  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 92  1  0  0  0
 41 42  1  0  0  0
 41 93  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 94  1  0  0  0
 44 45  2  0  0  0
 44 95  1  0  0  0
 45 46  1  0  0  0
 45 96  1  0  0  0
 46 47  2  0  0  0
 46 97  1  0  0  0
 48 49  1  0  0  0
 48 98  1  0  0  0
 48 99  1  0  0  0
 49 50  1  0  0  0
 49100  1  0  0  0
 49101  1  0  0  0
 50 51  1  0  0  0
 50102  1  0  0  0
 50103  1  0  0  0
 51104  1  0  0  0
 51105  1  0  0  0
 52106  1  0  0  0
M  END

>  <Chemical Name>
SA II

>  <PubChem CID>
57339800

>  <Formula>
C38H54N8O6

>  <Molecular Weight>
718.900000

>  <IUPAC Name>
3-(7-aminoheptyl)-12-(3-aminopropyl)-6-benzyl-15-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCCCCN)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN)O

>  <Isomeric SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCCCCN)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN)O

>  <InChI Std. ID>
InChI=1S/C38H54N8O6/c1-24(47)33-38(52)43-30(18-12-20-40)34(48)45-32(22-26-23-41-28-16-10-9-15-27(26)28)37(51)44-31(21-25-13-6-5-7-14-25)36(50)42-29(35(49)46-33)17-8-3-2-4-11-19-39/h5-7,9-10,13-16,23-24,29-33,41,47H,2-4,8,11-12,17-22,39-40H2,1H3,(H,42,50)(H,43,52)(H,44,51)(H,45,48)(H,46,49)

>  <InChI Key>
BOATUFWSEAYVSZ-UHFFFAOYSA-N

