11215652
  -OEChem-04262414532D

 72 71  0     1  0  0  0  0  0999 V2000
    7.7331    1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.9400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    4.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
  5 33  2  0  0  0  0
  6 34  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 36  1  0  0  0  0
 10 36  2  0  0  0  0
 11 39  1  0  0  0  0
 11 71  1  0  0  0  0
 12 40  1  0  0  0  0
 12 72  1  0  0  0  0
 13 39  2  0  0  0  0
 14 40  2  0  0  0  0
 27 15  1  6  0  0  0
 15 29  1  0  0  0  0
 15 53  1  0  0  0  0
 28 16  1  6  0  0  0
 16 30  1  0  0  0  0
 16 54  1  0  0  0  0
 23 17  1  1  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 24 18  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 33  1  0  0  0  0
 19 37  1  0  0  0  0
 19 65  1  0  0  0  0
 20 34  1  0  0  0  0
 20 38  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 35  1  0  0  0  0
 23 45  1  0  0  0  0
 24 36  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 28 52  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 37 39  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  CHG  4   7  -1   9  -1  17   1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
11215652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUAAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-azaniumyl-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ammonio-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-ammonio-4-carboxylato-1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-azaniumyl-5-[[(2<I>R</I>)-3-[[(2<I>R</I>)-2-[[(4<I>S</I>)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azaniumyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azaniumyl-5-oxidanidyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ammonio-5-[[(1R)-1-[[[(2R)-2-[[(4S)-4-ammonio-4-carboxylato-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <PUBCHEM_XLOGP3_AA>
-7.8

> <PUBCHEM_EXACT_MASS>
612.15196282

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32N6O12S2

> <PUBCHEM_MOLECULAR_WEIGHT>
612.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)NCC(=O)O)C(C(=O)[O-])[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)O)[C@@H](C(=O)[O-])[NH3+]

> <PUBCHEM_CACTVS_TPSA>
377

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
612.15196282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  15  6
28  16  6
23  17  5
24  18  6

$$$$