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    2.6350    7.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  2  0  0  0  0
  2 46  2  0  0  0  0
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 95190  1  0  0  0  0
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100193  1  0  0  0  0
100194  1  0  0  0  0
100195  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9941957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
16

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
39

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCAPAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAgCAUQAAGFgCQAAG/HwIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-[(2-aminoacetyl)amino]-5-[(2S)-2-[(2S)-2-[(2S)-2-[[2-[[(1S)-5-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-5-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[2-[[(2S)-6-amino-1-[(2S)-2-[[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-1-pyrrolidinyl]-4-[(2-amino-1-oxoethyl)amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-[(2-aminoacetyl)amino]-5-[(2<I>S</I>)-2-[(2<I>S</I>)-2-[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-6-amino-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-3-carboxy-1-[[(2<I>S</I>)-3-carboxy-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-4-[(2-aminoacetyl)amino]-5-[(2S)-2-[(2S)-2-[(2S)-2-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-(2-azanylethanoylamino)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[2-[[(2S)-6-azanyl-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[2-[[(1S)-5-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidino]-4-(glycylamino)-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C62H98N16O22/c1-31(2)25-37(55(92)74-50(32(3)4)62(99)100)71-46(81)29-65-51(88)33(5)67-53(90)38(26-48(84)85)73-54(91)39(27-49(86)87)72-52(89)34(6)68-57(94)41-15-10-21-75(41)58(95)35(13-7-8-20-63)70-45(80)30-66-56(93)40-14-9-22-76(40)60(97)43-17-12-24-78(43)61(98)42-16-11-23-77(42)59(96)36(18-19-47(82)83)69-44(79)28-64/h31-43,50H,7-30,63-64H2,1-6H3,(H,65,88)(H,66,93)(H,67,90)(H,68,94)(H,69,79)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,92)(H,82,83)(H,84,85)(H,86,87)(H,99,100)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HEEWEZGQMLZMFE-RKGINYAYSA-N

> <PUBCHEM_XLOGP3_AA>
-9

> <PUBCHEM_EXACT_MASS>
1418.70415882

> <PUBCHEM_MOLECULAR_FORMULA>
C62H98N16O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1419.5

> <PUBCHEM_SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)CN

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)CN

> <PUBCHEM_CACTVS_TPSA>
573

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1418.70415882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
100

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <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>
55  27  5
63  29  5
73  30  6
77  32  5
81  34  6
92  35  5
87  36  6
84  37  5
39  46  5
40  44  5
47  54  5
59  69  5

$$$$
