98792
  -OEChem-05122403012D

 53 55  0     1  0  0  0  0  0999 V2000
   15.5875    0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759    3.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439    3.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -3.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    0.2877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8516    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7118    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579   -0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2414    1.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459   -2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -3.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259    1.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -2.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4015   -2.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    0.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1256   -0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735    3.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 50  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 53  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
 14  8  1  1  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 16  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 47  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADCjBmAQxyILAAgCoAyXyfACCAAElAgAJiIGYZMiKYDLA1bGEYQhslgLYyce8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1<I>H</I>-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-[(2-amino-4-keto-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZRNSSUDZOLUSN-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
443.15533142

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N7O6

> <PUBCHEM_MOLECULAR_WEIGHT>
443.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.15533142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  19  8
11  31  8
12  30  8
12  31  8
19  21  8
21  30  8
22  26  8
22  27  8
23  28  8
23  29  8
26  28  8
27  29  8
14  8  5

$$$$