9814075
  -OEChem-05302104282D

 40 40  0     1  0  0  0  0  0999 V2000
    4.7770    0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -0.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402   -2.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -2.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.5904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    2.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419    0.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -1.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    2.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691   -2.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   -3.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -2.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9814075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAoAAGQPAAAAAEAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-guanidino-2-(pyrrolidine-2-carbonylamino)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(diaminomethylideneamino)-2-[[oxo(2-pyrrolidinyl)methyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(azanyl)methylideneamino]-2-(pyrrolidin-2-ylcarbonylamino)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-guanidino-2-(prolylamino)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
HMNSRTLZAJHSIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.9

> <PUBCHEM_EXACT_MASS>
271.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CCCN=C(N)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)NC(CCCN=C(N)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  15  3
9  13  3

$$$$
