5311489
 OpenBabel05082101102D

 99100  0  0  1  0  0  0  0  0999 V2000
    1.6200    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723    5.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5424    5.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372   13.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   11.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5482    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    5.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6822    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    5.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8162    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1463    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723    7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   13.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712   12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7603    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6093    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651    7.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141    6.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6822    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   13.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   13.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952   12.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   12.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 27  1  0  0  0  0
  4 83  1  0  0  0  0
  5 26  2  0  0  0  0
  6 42  1  0  0  0  0
  6 50  1  0  0  0  0
  7 32  2  0  0  0  0
  8 50  2  0  0  0  0
  9 52  1  0  0  0  0
  9 99  1  0  0  0  0
 10 52  2  0  0  0  0
 11 23  1  0  0  0  0
 11 60  1  0  0  0  0
 12 26  1  0  0  0  0
 12 63  1  0  0  0  0
 13 32  1  0  0  0  0
 13 68  1  0  0  0  0
 14 24  1  0  0  0  0
 14 31  1  0  0  0  0
 14 69  1  0  0  0  0
 15 28  1  0  0  0  0
 15 48  2  0  0  0  0
 16 48  1  0  0  0  0
 16 92  1  0  0  0  0
 16 93  1  0  0  0  0
 17 48  1  0  0  0  0
 17 94  1  0  0  0  0
 17 95  1  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  1  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 12  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 56  1  6  0  0  0
 21 28  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 13  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  1  0  0  0
 25 29  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 33  1  0  0  0  0
 31 36  2  0  0  0  0
 33 37  2  0  0  0  0
 33 70  1  0  0  0  0
 34 43  1  0  0  0  0
 34 71  1  0  0  0  0
 35 44  2  0  0  0  0
 35 72  1  0  0  0  0
 36 42  1  0  0  0  0
 36 73  1  0  0  0  0
 37 41  1  0  0  0  0
 37 45  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  0  0  0  0
 43 47  2  0  0  0  0
 43 84  1  0  0  0  0
 44 47  1  0  0  0  0
 44 85  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
 46 49  2  0  0  0  0
 46 89  1  0  0  0  0
 47 90  1  0  0  0  0
 49 50  1  0  0  0  0
 49 91  1  0  0  0  0
 51 52  1  0  0  0  0
 51 96  1  0  0  0  0
 51 97  1  0  0  0  0
 51 98  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5311489

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADGzhmAYzzoLABgCoAiXSfACCCAEhIgAIiIGObMkOdjbEsbueeijm9hnY6YeY2bOOiAABQgAYAAAQAAKEADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;tert-butyl N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-4-guanidino-1-[(5-methyl-2-oxo-chromen-7-yl)carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxo-1-benzopyran-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid tert-butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;<I>tert</I>-butyl <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <PUBCHEM_IUPAC_NAME>
acetic acid;tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(5-methyl-2-oxidanylidene-chromen-7-yl)amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate;ethanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-4-guanidino-1-[(2-keto-5-methyl-chromen-7-yl)carbamoyl]butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]carbamic acid tert-butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WGWZNYKOUXOZTC-NAGNLMCHSA-N

>  <PUBCHEM_EXACT_MASS>
725.338441

>  <PUBCHEM_MOLECULAR_FORMULA>
C35H47N7O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
725.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
274

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
725.338441

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
52

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
18  11  6
20  12  5
22  13  6
29  34  8
29  35  8
31  33  8
31  36  8
33  37  8
34  43  8
35  44  8
36  42  8
37  41  8
41  42  8
41  46  8
43  47  8
44  47  8
46  49  8
49  50  8
6  42  8
6  50  8

$$$$
