126941
  -OEChem-06282408372D

 55 57  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
    8.6671    1.7496    0.0000 N   0  0  3  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
    6.0290    1.2424    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
    4.2690    3.2771    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
    4.2690    0.2771    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
    9.5312    1.2462    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
    7.7991    1.2529    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
   12.1234   -0.2638    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
   10.3991    1.7429    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
   10.3914   -0.2571    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
    6.9350    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    2.7496    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
    6.9350    2.7979    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
    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
   13.2414   -1.1604    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
   15.3259   -1.8838    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
   12.9938    0.8529    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
    8.1958    0.7764    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
   10.4015    2.3629    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
   11.8013    1.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    2.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733    3.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    2.7520    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
   15.5735   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0329    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
    2.0000    2.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
 14  7  1  6  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 33  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+AAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHgAQCAAADCjBnwQ/+L/IEgCoAzf3fACCgC01EqAJ2KG4dNiKaHLA3fGUZQhslgLYyae8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
454.17131583

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
454.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
211

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.17131583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  31  8
10  33  8
11  32  8
11  33  8
16  21  8
16  22  8
19  24  8
19  25  8
21  24  8
22  25  8
26  29  8
30  31  8
30  32  8
14  7  6
8  26  8
8  30  8
9  29  8
9  31  8

$$$$
