146673163
  -OEChem-07152006082D

114114  0     1  0  0  0  0  0999 V2000
   12.9373    5.4163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0661   14.2197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    8.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    6.7191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646    8.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841    6.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6898   11.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113   14.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8703   12.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    2.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136    3.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    6.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    4.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1056    9.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3840   11.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4327    0.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7417    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014   10.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2372   10.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9314   11.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3962    9.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    2.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0104    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2705    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647    2.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5704    7.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1726    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6193    7.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    9.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4114    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    5.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3135    8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998    9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    6.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    9.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5430   10.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   10.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1761   12.6235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4940   10.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9327    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250   12.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0171   13.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192   13.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1882   10.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   15.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    2.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169    3.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    4.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    2.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358    3.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    3.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1097    7.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5530    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0863    1.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997    7.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5331    7.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    8.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4977    9.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680    6.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088    9.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2884    9.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9103    4.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    9.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    9.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741    8.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8341   10.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544   10.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9031    4.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6827    4.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   10.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   10.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7658   12.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9737   11.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2030    9.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9826    9.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9327    2.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054   12.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388   12.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7971    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368   13.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1034   14.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725   11.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   10.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5269    5.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1721   14.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646   15.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293   15.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   15.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5210   10.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   11.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9858    9.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9354    9.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146673163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//YBgAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAABgAAAHwQQCAAACCjF1hSvmBbJkgyoARX3fAAAgC2xErABUYG4cAiCaBJg2SGUQAAMlgLQQCEcCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]propyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)butanoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-3-(1<I>H</I>-imidazol-5-yl)-2-[[(2<I>S</I>)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoic acid;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-prolyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-(methylthio)butyric acid;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H54N12O7S2.C2HF3O2/c1-52-13-9-22(30(49)50)41-27(46)21(8-5-12-37-31(33)34)39-26(45)20(6-2-3-10-32)40-29(48)24(16-51)43-28(47)23(14-18-15-35-17-38-18)42-25(44)19-7-4-11-36-19;3-2(4,5)1(6)7/h15,17,19-24,36,51H,2-14,16,32H2,1H3,(H,35,38)(H,39,45)(H,40,48)(H,41,46)(H,42,44)(H,43,47)(H,49,50)(H4,33,34,37);(H,6,7)/t19-,20-,21-,22-,23-,24-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGFBWDSMSXOJHV-HXDXACSPSA-N

> <PUBCHEM_EXACT_MASS>
884.360848

> <PUBCHEM_MOLECULAR_FORMULA>
C33H55F3N12O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
885

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CC1=CN=CN1)NC(=O)C2CCCN2.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]2CCCN2.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
378

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
884.360848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  16  6
33  17  5
39  18  6
37  19  6
49  20  5
21  44  8
21  53  8
22  51  8
22  53  8
27  31  5
44  51  8

$$$$
