6037
  -OEChem-05302104152D

 51 53  0     1  0  0  0  0  0999 V2000
   15.5875    0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    1.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -1.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759    3.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -0.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -3.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    0.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8516    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7118    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579   -0.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2414    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259    1.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -1.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -2.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4015   -2.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -3.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1256   -0.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 48  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  2  0  0  0  0
 13 32  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 27  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADCjBngQ9+JLIEgCoAzf3fACCgC03EiAJ2IG4dMiKYHrA3bGUYYhslgLYyee8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OVBPIULPVIDEAO-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
441.13968135

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N7O6

> <PUBCHEM_MOLECULAR_WEIGHT>
441.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

> <PUBCHEM_CACTVS_TPSA>
209

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.13968135

> <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>
10  29  8
10  32  8
11  29  8
11  30  8
12  31  8
12  32  8
18  22  8
18  23  8
20  24  8
20  25  8
22  24  8
23  25  8
26  30  8
28  29  8
28  31  8
14  7  5
9  26  8
9  28  8

$$$$
