46237802
  -OEChem-06302402122D

104104  0     1  0  0  0  0  0999 V2000
   11.0698    4.1648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -4.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876   -4.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -3.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -2.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    1.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0698    4.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    4.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -2.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.3352    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.3787   -2.9389    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4718   -0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    5.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359    5.6648    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8019    6.1648    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.0326   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789   -3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5791   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -5.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -6.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7096   -5.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485   -3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698    3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -1.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -2.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -3.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0043    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2072    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5349   -4.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -3.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    0.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375   -4.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739   -4.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484    0.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7407    1.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918    3.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932    2.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4848   -6.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -6.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -6.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -6.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -4.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -3.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -4.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    3.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    2.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514   -4.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852   -4.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896   -3.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949   -5.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7905   -5.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243   -5.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676   -2.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8339   -3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819    2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 16  1  0  0  0  0
  1 48  1  0  0  0  0
  2 31  1  0  0  0  0
  2 35  1  0  0  0  0
  3 32  1  0  0  0  0
  3 36  1  0  0  0  0
  4 33  1  0  0  0  0
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  5 31  2  0  0  0  0
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  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
 11 19  1  0  0  0  0
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 11 27  1  0  0  0  0
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 12 23  1  0  0  0  0
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 13 22  1  0  0  0  0
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 15 34  1  0  0  0  0
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 15 73  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 31  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 32  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 33  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 45 94  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <PUBCHEM_COMPOUND_CID>
46237802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7/ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQYQAAADETFwASCCAPABAIKAAGQGHBAAAAAAAAAAICIAAACQAAAACATAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxo-ethyl]-7,10-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxidanylidene-ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(2-azidosulfonylethylamino)-2-keto-ethyl]-7,10-bis(2-tert-butoxy-2-keto-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H56N8O9S/c1-28(2,3)45-25(40)21-36-13-11-35(20-24(39)32-10-19-48(43,44)34-33-31)12-14-37(22-26(41)46-29(4,5)6)16-18-38(17-15-36)23-27(42)47-30(7,8)9/h10-23H2,1-9H3,(H,32,39)

> <PUBCHEM_IUPAC_INCHIKEY>
GUXOKAQEJPBPAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
704.38909657

> <PUBCHEM_MOLECULAR_FORMULA>
C30H56N8O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
704.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
704.38909657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  1

$$$$
