108194
  -OEChem-05102406282D

 56 59  0     1  0  0  0  0  0999 V2000
   12.3180    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3398    0.2165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8100   -0.2835    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.0719   -0.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0878    2.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8579    2.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3398   -0.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3936   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1898    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9899    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.1495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8100   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742   -1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562   -1.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446   -1.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6446    1.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8073   -1.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6044   -1.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8602    2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3936    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -0.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 28  2  0  0  0  0
  3 32  1  0  0  0  0
  3 55  1  0  0  0  0
  4 32  2  0  0  0  0
  5 33  1  0  0  0  0
  5 56  1  0  0  0  0
  6 33  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 42  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 28  1  0  0  0  0
 29 13  1  6  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwQIAAAAAAAECBAAAAHgAQCAAADCjBmAQxyIPAAgCoAiXSfACCAAElAgAJiIGIZMiKYDLA1bGUYQhslgLYyee8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)phenyl]-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[4-(3-amino-1-oxo-4,5,6,6<I>a</I>,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[4-(3-amino-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-(3-azanyl-1-oxidanylidene-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)phenyl]carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-(3-amino-1-keto-4,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QYNUQALWYRSVHF-ABLWVSNPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
457.17098148

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N7O6

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CN(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.17098148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  19  8
10  24  8
11  21  8
11  24  8
29  13  6
14  17  3
18  19  8
18  21  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$