3536449
  -OEChem-05201305202D

 75 76  0     1  0  0  0  0  0999 V2000
    8.4773    0.0877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9414    0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -2.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754    1.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2093   -0.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2093    0.0877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0132    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4374    4.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7133    4.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5544    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    2.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    2.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    2.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    1.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -1.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -1.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673   -1.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -2.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   -4.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873   -4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -3.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -2.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -3.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212   -3.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  2  0  0  0  0
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  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  8 66  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 39  1  0  0  0  0
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 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
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 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3536449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABYsAAAAAAAAAHgQQAAAADGzFwASCCAPABAgIAAEQGAAAAAAAABAAAIGIAAEAQBIggCAcAAAAFgCgAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[2-(azepan-1-yl)-1-[[4-(azepan-1-yl)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1-azepanyl)-3-[[4-(1-azepanyl)-4-oxobutyl]thio]-1-oxopropan-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[1-(azepan-1-yl)-3-[4-(azepan-1-yl)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[1-(azepan-1-yl)-3-[4-(azepan-1-yl)-4-oxidanylidene-butyl]sulfanyl-1-oxidanylidene-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(azepan-1-yl)-1-[[[4-(azepan-1-yl)-4-keto-butyl]thio]methyl]-2-keto-ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H43N3O4S/c1-24(2,3)31-23(30)25-20(22(29)27-16-10-6-7-11-17-27)19-32-18-12-13-21(28)26-14-8-4-5-9-15-26/h20H,4-19H2,1-3H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SMHJCLCNVDYYAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
469.297428

> <PUBCHEM_MOLECULAR_FORMULA>
C24H43N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.68092

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NC(CSCCCC(=O)N1CCCCCC1)C(=O)N2CCCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NC(CSCCCC(=O)N1CCCCCC1)C(=O)N2CCCCCC2

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.297428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  25  3

$$$$