144662469
  -OEChem-06282409282D

 87 88  0     1  0  0  0  0  0999 V2000
   13.2375    7.4600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    5.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216    8.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    7.5646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7429    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    6.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    8.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    5.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    5.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    6.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4651    6.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093    8.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    9.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6182    1.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6019    7.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -6.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -6.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 77  1  0  0  0  0
  2 25  2  0  0  0  0
  3 29  2  0  0  0  0
  4 32  2  0  0  0  0
  5 33  2  0  0  0  0
  6 35  2  0  0  0  0
  7 40  2  0  0  0  0
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 10 45  2  0  0  0  0
 11 21  1  0  0  0  0
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 11 33  1  0  0  0  0
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 12 59  1  0  0  0  0
 23 13  1  6  0  0  0
 13 25  1  0  0  0  0
 13 65  1  0  0  0  0
 14 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 76  1  0  0  0  0
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 16 40  1  0  0  0  0
 16 85  1  0  0  0  0
 16 86  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 46  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 34  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 62  1  0  0  0  0
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 28 63  1  0  0  0  0
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 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 36  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 42  1  0  0  0  0
 38 79  1  0  0  0  0
 39 43  2  0  0  0  0
 39 80  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
144662469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSjl2AazyIPABgSIAiVSWACCAAAhAgAIiIGIbIiYZjLAsbmUMAhk1iPM6Aed2SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-2-[[2-[6-(2,5-dioxo-3-sulfanyl-pyrrolidin-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]phenyl]methyl hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [4-[[(2S)-5-(carbamoylamino)-2-[[2-[[6-(3-mercapto-2,5-dioxo-1-pyrrolidinyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-5-(aminocarbonylamino)-2-[[2-[6-[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrolidin-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [4-[[(2S)-2-[[2-[6-(2,5-diketo-3-mercapto-pyrrolidino)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H42N6O9S/c1-17(2)24(34-22(36)8-4-3-5-14-35-23(37)15-21(45)27(35)40)26(39)33-20(7-6-13-31-28(30)41)25(38)32-19-11-9-18(10-12-19)16-44-29(42)43/h9-12,17,20-21,24,45H,3-8,13-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,36)(H,42,43)(H3,30,31,41)/t20-,21?,24?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LEBKZSAGLVOOHK-MFMCRYCZSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
650.27339811

> <PUBCHEM_MOLECULAR_FORMULA>
C29H42N6O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
650.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)O)NC(=O)CCCCCN2C(=O)CC(C2=O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)O)NC(=O)CCCCCN2C(=O)CC(C2=O)S

> <PUBCHEM_CACTVS_TPSA>
227

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.27339811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  1  3
23  13  6
17  18  3
37  38  8
37  39  8
38  42  8
39  43  8
41  42  8
41  43  8

$$$$
