6037
  -OEChem-04260609342D

 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
   15.5759    3.2771    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
   13.8439    3.2704    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
    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
    2.5369   -3.2771    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
    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
   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
    7.7991   -1.2529    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
   14.7118    2.7737    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
    3.4030   -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
    5.1350   -2.7771    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
    9.5312   -1.2463    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
   11.2593   -0.2396    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
   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
   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
   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
   12.9938   -0.8529    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
    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
    4.2690   -3.8971    0.0000 H   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
    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
    7.4708   -3.1100    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
   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
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 14  1  1  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 36  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 39  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 23  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 24  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 20 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 51  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6037

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADCjBngQ9+JLIEgCoAzf3fACCgC03EiAJ2IG4dMiKYHrA3bGUYYhslgLYyee8r4CeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <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]-oxo-methyl]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-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h24-25,27,31H,20H2

> <PUBCHEM_CACTVS_XLOGP>
-1.584

> <PUBCHEM_CACTVS_EXACT_MASS>
441.14

> <PUBCHEM_OPENEYE_MF>
C19H19N7O6

> <PUBCHEM_OPENEYE_MW>
441.398

> <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>
208.99

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
441.14

> <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>
27

> <PUBCHEM_SUBSTANCE_ID>
3787

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00504

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.5.1.3
Is a reactant or product of enzyme EC 1.6.99.6

> <PUBCHEM_SUBSTANCE_SYNONYM>
59-30-3
C00504
Folate
Folic acid
Pteroylglutamic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
59-30-3

> <PUBCHEM_XREF_EXT_ID>
C00504

> <PUBCHEM_GENBANK_PROTEIN_ID>
229860
229861
229890
230481
230482
230840
230995
230996
231129
231205
231252
231296
442836
442837
442838
442839
442840
442841
442842
493970
493971
493972
493973
493978
493979
493980
493981
494769
494770
494870
494871
996100
1064999
1065000
1065002
1065003
1065007
1065008
1065306
1065307
1065363
1065364
1311152
1311153
1311367
1311369
1311370
1311371
1311372
1941993
1941994
1941995
1941996
1941997
1942006
1942023
1942024
1942025
1942030
1942031
1942148
1942541
1942542
1942543
1942544
1942545
1942605
1942742
1942743
1942744
1942745
1942746
1942747
1942748
1942814
1943512
1943513
1943514
2098461
2624564
2624565
2624647
2624648
2780859
2780860
2780979
2914336
2914337
2914338
2982033
2982132
2982133
3212581
3212582
3660048
5107534
7245416
7546295
7546296
7546297
7546298
7546368
7546369
7546370
7546611
7546612
7546613
7546614
13399908
13399909
14278650
14278651
14278652
14278653
14278654
14278655
14278656
14278657
14488795
22219057
22219058
23200400
23200401
27573710
27573798
28948582
28948583
28948584
28948585
28948586
28948587
29726522
29726523
30749342
30749343
30749344
30749345
30749346
30749347
30749348
30749349
30749350
30749351
30749352
30749353
39654756
39654757
39654758
39654759
39654760
40889065
40889305
40889306
40889307
42543914
47169008
47169009
47169010
47169011
49258971
49258972
49258973
49258974
49258975
60593615
60593616
60593617

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00504

> <PUBCHEM_CID_ASSOCIATIONS>
6037  1

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  23  8
11  21  8
11  22  8
12  24  8
12  26  8
13  23  8
13  28  8
22  26  8
23  26  8
24  28  8
25  29  8
25  30  8
27  31  8
27  32  8
29  31  8
30  32  8
7  14  5

$$$$