
 N-CBM-TAMO

114125  0  0  0  0  0  0  0  0999 V2000
    9.5881    6.5117   -0.9108 C   0  0  0  0  0
    8.8299    5.1812   -1.0385 C   0  0  0  0  0
   10.0511    4.4763   -0.3741 C   0  0  0  0  0
   10.8900    5.6937   -0.8613 C   0  0  0  0  0
   10.0710    4.2821    1.1485 C   0  0  0  0  0
    9.4525    3.0142    1.5857 N   0  0  0  0  0
    9.7802    2.7515    2.9948 C   0  0  0  0  0
    9.1988    1.4229    3.4961 C   0  0  0  0  0
    7.7158    1.2252    3.0683 C   0  0  0  0  0
    7.0675   -0.0407    3.6205 C   0  0  0  0  0
    7.8846   -1.1837    3.0186 C   0  0  0  0  0
    8.2922   -2.1318    3.6858 O   0  0  0  0  0
    8.0428   -1.1349    1.4876 C   0  0  0  0  0
    8.3253    0.2670    0.8845 C   0  0  0  0  0
    7.5064    1.4096    1.5597 C   0  0  0  0  0
    7.9985    2.8951    1.2986 C   0  0  0  0  0
    7.0844    3.9363    2.1019 C   0  0  0  0  0
    6.6351    3.4811    3.4752 C   0  0  0  0  0
    6.9043    2.1798    3.8433 C   0  0  0  0  0
    6.4648    1.5590    4.9951 C   0  0  0  0  0
    5.7670    2.2932    5.9164 C   0  0  0  0  0
    5.4949    3.6376    5.6247 C   0  0  0  0  0
    5.9121    4.2276    4.4018 C   0  0  0  0  0
    5.3240    1.7488    7.0787 O   0  0  0  0  0
    6.8139    0.2176    5.0194 O   0  0  0  0  0
    6.0695    1.2681    1.1812 N   0  0  0  0  0
    5.5886    1.3993   -0.1141 C   0  0  0  0  0
    6.3232    1.5845   -1.0818 O   0  0  0  0  0
    4.0730    1.3729   -0.1848 C   0  0  0  0  0
    3.4879    0.5309   -1.6784 S   0  0  0  0  0
    1.4465    0.7460   -1.4906 S   0  0  0  0  0
    1.2107    2.4579   -2.0434 C   0  0  0  0  0
   -0.2663    2.7980   -2.0458 C   0  0  0  0  0
   -0.9116    2.8705   -3.0876 O   0  0  0  0  0
   -0.8018    3.0659   -0.8004 N   0  0  0  0  0
   -2.2190    3.4992   -0.5644 C   0  0  0  0  0
   -3.1391    2.3049   -0.9213 C   0  0  0  0  0
   -3.0620    1.1595    0.1043 C   0  0  0  0  0
   -2.0884    1.4222    1.2444 C   0  0  0  0  0
   -1.2730    0.5739    1.6030 O   0  0  0  0  0
   -2.2437    2.7627    1.9632 C   0  0  0  0  0
   -2.4916    3.8728    0.9256 C   0  0  0  0  0
   -3.9038    4.4710    1.1472 C   0  0  0  0  0
   -4.3058    5.5656    0.1555 C   0  0  0  0  0
   -3.9598    5.1866   -1.2120 N   0  0  0  0  0
   -2.5172    4.8471   -1.3472 C   0  0  0  0  0
   -1.5409    6.0164   -0.8849 C   0  0  0  0  0
   -0.9648    5.8636    0.5100 C   0  0  0  0  0
   -1.4197    4.8224    1.3043 C   0  0  0  0  0
   -0.7183    4.3582    2.3907 C   0  0  0  0  0
    0.3949    5.0351    2.8352 C   0  0  0  0  0
    0.8024    6.1820    2.1532 C   0  0  0  0  0
    0.1351    6.5876    0.9783 C   0  0  0  0  0
    1.1363    4.5743    3.8781 O   0  0  0  0  0
   -1.1349    3.1286    2.8263 O   0  0  0  0  0
   -4.3923    6.1658   -2.2237 C   0  0  0  0  0
   -5.9002    6.1081   -2.4663 C   0  0  0  0  0
   -6.8289    6.9962   -1.5907 C   0  0  0  0  0
   -7.6647    7.2540   -2.8590 C   0  0  0  0  0
   -6.3895    6.9610   -3.6713 C   0  0  0  0  0
    9.4859    7.1968   -1.7559 H   0  0  0  0  0
    9.3682    7.0548    0.0153 H   0  0  0  0  0
    8.6638    4.8684   -2.0765 H   0  0  0  0  0
    7.8744    5.1558   -0.5113 H   0  0  0  0  0
   10.3473    3.5492   -0.8833 H   0  0  0  0  0
   11.6534    6.0726   -0.1762 H   0  0  0  0  0
   11.3474    5.5432   -1.8463 H   0  0  0  0  0
    9.6425    5.1477    1.6650 H   0  0  0  0  0
   11.1284    4.2485    1.4441 H   0  0  0  0  0
    9.4434    3.5744    3.6370 H   0  0  0  0  0
   10.8696    2.6975    3.1150 H   0  0  0  0  0
    9.8248    0.6065    3.1178 H   0  0  0  0  0
    9.3090    1.3862    4.5883 H   0  0  0  0  0
    6.0629   -0.2242    3.2039 H   0  0  0  0  0
    7.1203   -1.5402    1.0568 H   0  0  0  0  0
    8.8631   -1.8070    1.2101 H   0  0  0  0  0
    9.4008    0.4574    0.9728 H   0  0  0  0  0
    8.1421    0.2242   -0.1939 H   0  0  0  0  0
    7.8579    3.0872    0.2329 H   0  0  0  0  0
    7.5793    4.9081    2.1875 H   0  0  0  0  0
    6.1780    4.1035    1.5051 H   0  0  0  0  0
    4.9405    4.2362    6.3445 H   0  0  0  0  0
    5.6608    5.2671    4.2023 H   0  0  0  0  0
    5.6413    0.8256    7.0893 H   0  0  0  0  0
    5.3862    1.4597    1.9102 H   0  0  0  0  0
    3.7318    2.4127   -0.1763 H   0  0  0  0  0
    3.6669    0.8536    0.6894 H   0  0  0  0  0
    1.5997    2.5880   -3.0585 H   0  0  0  0  0
    1.7321    3.1523   -1.3768 H   0  0  0  0  0
   -0.1823    2.9558   -0.0032 H   0  0  0  0  0
   -2.9011    1.9052   -1.9135 H   0  0  0  0  0
   -4.1874    2.6159   -0.9975 H   0  0  0  0  0
   -2.7703    0.2317   -0.3994 H   0  0  0  0  0
   -4.0505    0.9895    0.5478 H   0  0  0  0  0
   -3.1066    2.6364    2.6314 H   0  0  0  0  0
   -4.6461    3.6638    1.0801 H   0  0  0  0  0
   -3.9938    4.8783    2.1632 H   0  0  0  0  0
   -5.3879    5.6951    0.2528 H   0  0  0  0  0
   -3.8550    6.5227    0.4410 H   0  0  0  0  0
   -2.3305    4.6736   -2.4122 H   0  0  0  0  0
   -0.6958    6.0210   -1.5862 H   0  0  0  0  0
   -2.0172    6.9989   -0.9727 H   0  0  0  0  0
    1.6801    6.7257    2.4935 H   0  0  0  0  0
    0.5270    7.4273    0.4084 H   0  0  0  0  0
    0.6990    3.7576    4.1874 H   0  0  0  0  0
   -3.9147    5.9174   -3.1807 H   0  0  0  0  0
   -4.0707    7.1829   -1.9710 H   0  0  0  0  0
   -6.2613    5.0715   -2.5470 H   0  0  0  0  0
   -6.3486    7.8965   -1.1901 H   0  0  0  0  0
   -7.3588    6.4845   -0.7834 H   0  0  0  0  0
   -8.4657    6.5225   -3.0154 H   0  0  0  0  0
   -8.0747    8.2614   -2.9624 H   0  0  0  0  0
   -6.5411    6.4163   -4.6071 H   0  0  0  0  0
   -5.7853    7.8532   -3.8742 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  2 64  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 65  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  5  6  1  0  0  0
  5 68  1  0  0  0
  5 69  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 70  1  0  0  0
  7 71  1  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  8 73  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 75  1  0  0  0
 13 76  1  0  0  0
 14 15  1  0  0  0
 14 77  1  0  0  0
 14 78  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 79  1  0  0  0
 17 18  1  0  0  0
 17 80  1  0  0  0
 17 81  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 82  1  0  0  0
 23 83  1  0  0  0
 24 84  1  0  0  0
 26 27  1  0  0  0
 26 85  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 86  1  0  0  0
 29 87  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 88  1  0  0  0
 32 89  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 90  1  0  0  0
 36 42  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 91  1  0  0  0
 37 92  1  0  0  0
 38 39  1  0  0  0
 38 93  1  0  0  0
 38 94  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 55  1  0  0  0
 41 95  1  0  0  0
 42 43  1  0  0  0
 42 49  1  0  0  0
 43 44  1  0  0  0
 43 96  1  0  0  0
 43 97  1  0  0  0
 44 45  1  0  0  0
 44 98  1  0  0  0
 44 99  1  0  0  0
 45 46  1  0  0  0
 45 56  1  0  0  0
 46 47  1  0  0  0
 46100  1  0  0  0
 47 48  1  0  0  0
 47101  1  0  0  0
 47102  1  0  0  0
 48 53  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  2  0  0  0
 52103  1  0  0  0
 53104  1  0  0  0
 54105  1  0  0  0
 56 57  1  0  0  0
 56106  1  0  0  0
 56107  1  0  0  0
 57 60  1  0  0  0
 57 58  1  0  0  0
 57108  1  0  0  0
 58 59  1  0  0  0
 58109  1  0  0  0
 58110  1  0  0  0
 59 60  1  0  0  0
 59111  1  0  0  0
 59112  1  0  0  0
 60113  1  0  0  0
 60114  1  0  0  0
M  END

>  <Chemical Name>
N-CBM-TAMO

>  <PubChem CID>
10033525

>  <Formula>
C46H54N4O8S2

>  <Molecular Weight>
855.078000

>  <IUPAC Name>
N-[(4R,4aS,7aR,12bR)-3-(cyclobutylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-2-[[2-[[(4R,4aS,7aR,12bR)-3-(cyclobutylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]amino]-2-oxoethyl]disulfanyl]acetamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC(C1)CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)CSSCC(=O)NC78CCC(=O)C9C71CCN(C8CC2=C1C(=C(C=C2)O)O9)CC1CCC1

>  <Isomeric SMILES>
C1CC(C1)CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)NC(=O)CSSCC(=O)N[C@@]78CCC(=O)[C@H]9[C@@]71CCN([C@@H]8CC2=C1C(=C(C=C2)O)O9)CC1CCC1

>  <InChI Std. ID>
InChI=1S/C46H54N4O8S2/c51-29-9-7-27-19-33-45(13-11-31(53)41-43(45,37(27)39(29)57-41)15-17-49(33)21-25-3-1-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-32(54)42-44(46)16-18-50(22-26-5-2-6-26)34(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,33-34,41-42,51-52H,1-6,11-24H2,(H,47,55)(H,48,56)/t33-,34-,41+,42+,43+,44+,45-,46-/m1/s1

>  <InChI Key>
KDZXAOMQHWOCNV-NIRISHMOSA-N

