448812
  -OEChem-06101505242D

106109  0     1  0  0  0  0  0999 V2000
    9.3635   -3.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -2.3937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9384   -1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6555   -4.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3477    2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -5.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8749    5.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2583    4.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2301    4.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    3.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5922   -1.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2409   -3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    1.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8591    2.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0269    3.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   -5.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    1.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9789   -2.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5394   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9696   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0832    0.0715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1753   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0829    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2451   -3.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5492    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2616   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1995   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5225    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6763    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2517    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5118    2.2398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0772    3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0799    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3848   -2.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7225    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0204    1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6413   -1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3989   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    2.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    5.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    4.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56100  1  0  0  0  0
 56101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADCjF3gS9yPPJkgCoAzX3fACCgCExAiAI2aG4ZJgIYPrAkbGUYAhmlgDIyAc/icCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-(4-guanidinobutyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S,6S,12S,20R,23S)-20-aminocarbonyl-12-[4-[bis(azanyl)methylideneamino]butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-(4-guanidinobutyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaketo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZKPOZZJODAYPZ-LROMGURASA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
831.315614

> <PUBCHEM_MOLECULAR_FORMULA>
C35H49N11O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
831.96186

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
377

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
831.315614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <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>
1000

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  35  8
15  37  8
23  58  6
28  30  5
31  33  8
31  35  8
32  39  6
33  37  8
33  40  8
36  41  5
37  42  8
40  43  8
42  44  8
43  44  8
45  47  5

$$$$
