126809
  -OEChem-05062421342D

 72 74  0     1  0  0  0  0  0999 V2000
    3.0084    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    6.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    6.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    4.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    1.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.9339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6808    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1184    2.2866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    4.9120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0480    5.5812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    5.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    1.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -0.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    0.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    2.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    1.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519    4.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    5.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    5.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    5.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    4.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    1.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    6.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    6.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
 26  4  1  1  0  0  0
  4 70  1  0  0  0  0
  5 31  1  0  0  0  0
  5 71  1  0  0  0  0
  6 31  2  0  0  0  0
  7 37  1  0  0  0  0
  7 72  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
 19  9  1  6  0  0  0
  9 47  1  0  0  0  0
 18 10  1  1  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 22  1  0  0  0  0
 25 11  1  1  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 56  1  0  0  0  0
 26 34  1  0  0  0  0
 26 57  1  0  0  0  0
 27 32  1  0  0  0  0
 27 58  1  0  0  0  0
 28 33  2  0  0  0  0
 28 59  1  0  0  0  0
 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 36  2  0  0  0  0
 30 61  1  0  0  0  0
 32 37  2  0  0  0  0
 32 65  1  0  0  0  0
 33 37  1  0  0  0  0
 33 66  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 38  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  1  0  0  0  0
 36 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
826

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyDoPAAgCIAiHSGAACAAAgIAAIiIGOCIgKdjaCkTOUcAAl9hGYmAeYyaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34N4O7/c1-16(32)23(27(37)38)30-24(34)21(15-17-6-3-2-4-7-17)29-25(35)22-8-5-13-31(22)26(36)20(28)14-18-9-11-19(33)12-10-18/h2-4,6-7,9-12,16,20-23,32-33H,5,8,13-15,28H2,1H3,(H,29,35)(H,30,34)(H,37,38)/t16-,20+,21+,22+,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQJHYRVSKHGGJY-YPKJBDGSSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
526.24274944

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
526.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.24274944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
18  10  5
25  11  5
12  16  6
23  27  8
23  28  8
24  29  8
24  30  8
27  32  8
28  33  8
29  35  8
30  36  8
32  37  8
33  37  8
35  38  8
36  38  8
26  4  5
19  9  6

$$$$