149436
  -OEChem-05302104212D

 57 59  0     1  0  0  0  0  0999 V2000
   13.8116    0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232    3.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.7119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933    3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8232    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1315    2.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5910    3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  4 56  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  6 57  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 41  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 26 13  1  1  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 14 23  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 26 44  1  0  0  0  0
 27 32  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
149436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADCjBmAYxyIPAAgCoAiXS/ACCAAElAgAJiIGIZMiKYDLA1bGUYQhslgLYyce8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[4-[[(6<I>S</I>)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-[[(6S)-2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVIAGPKUTFNRDU-STQMWFEESA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
473.16589610

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N7O7

> <PUBCHEM_MOLECULAR_WEIGHT>
473.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.16589610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  23  8
12  20  8
12  23  8
26  13  5
15  17  5
18  19  8
18  20  8
22  24  8
22  25  8
24  29  8
25  30  8
28  29  8
28  30  8

$$$$
