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 50 53  1  0  0  0  0
 50 55  1  0  0  0  0
 50112  1  0  0  0  0
 51 59  1  0  0  0  0
 51 60  1  0  0  0  0
 51113  1  0  0  0  0
 53 61  1  0  0  0  0
 53116  1  0  0  0  0
 53117  1  0  0  0  0
 54 62  1  0  0  0  0
 54118  1  0  0  0  0
 54119  1  0  0  0  0
 56120  1  0  0  0  0
 56121  1  0  0  0  0
 58 63  1  0  0  0  0
 58 64  1  0  0  0  0
 58122  1  0  0  0  0
 59123  1  0  0  0  0
 59124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  0  0  0  0
 60127  1  0  0  0  0
 60128  1  0  0  0  0
 61 65  1  0  0  0  0
 61132  1  0  0  0  0
 61133  1  0  0  0  0
 62134  1  0  0  0  0
 62135  1  0  0  0  0
 63 66  1  0  0  0  0
 63136  1  0  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
 66139  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 67141  1  0  0  0  0
 68 71  1  0  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
 71 73  2  0  0  0  0
 71 74  1  0  0  0  0
 72147  1  0  0  0  0
 73 75  1  0  0  0  0
 73152  1  0  0  0  0
 74 76  2  0  0  0  0
 74153  1  0  0  0  0
 75 77  2  0  0  0  0
 75158  1  0  0  0  0
 76 77  1  0  0  0  0
 76159  1  0  0  0  0
 77160  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146673475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
15

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
36

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYzAIPAAgCoAilStAACAAEgAAAIiIGIAIgKcDaAkTGUYAAitgCYiAcci4COAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S,2R)-1-[[(1S)-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]pentanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-(2-amino-1-oxoethyl)-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-3-hydroxy-1-oxo-1-[[(2<I>S</I>)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-N-[(2S)-4-methyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]pentan-2-yl]pentanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-glycylprolyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S,2R)-1-[[(1S)-1-benzyl-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]glutaramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H83N17O11/c1-28(2)24-36(45(75)65-40(29(3)68)47(77)59-31(27-67)25-30-12-5-4-6-13-30)64-44(74)35(18-19-38(52)69)62-43(73)34(16-10-22-58-49(55)56)61-42(72)33(15-9-21-57-48(53)54)60-41(71)32(14-7-8-20-50)63-46(76)37-17-11-23-66(37)39(70)26-51/h4-6,12-13,27-29,31-37,40,68H,7-11,14-26,50-51H2,1-3H3,(H2,52,69)(H,59,77)(H,60,71)(H,61,72)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H4,53,54,57)(H4,55,56,58)/t29-,31+,32+,33+,34+,35+,36+,37+,40+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQPSWJQTVRZMOI-CIYQZWIESA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
1085.645797

> <PUBCHEM_MOLECULAR_FORMULA>
C49H83N17O11

> <PUBCHEM_MOLECULAR_WEIGHT>
1086.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)CN)O

> <PUBCHEM_CACTVS_TPSA>
485

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1085.645797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
35  13  6
40  14  5
44  16  6
50  17  5
47  18  5
58  20  6
67  22  6
29  33  6
71  73  8
71  74  8
73  75  8
74  76  8
75  77  8
76  77  8
63  8  5

$$$$
