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>
148901

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000059303

> <PUBCHEM_SUBSTANCE_SYNONYM>
33609-88-0
36653-55-1
4-Pteridinol, 2-amino-6-((p-((1,3-dicarboxypropyl)carbamoyl)anilino)methyl)-
59-30-3
6484-89-5
AI3-26387
Acfol (Spain)
Acide folique [INN-French]
Acido folico [INN-Spanish]
Acidum folicum [INN-Latin]
Acifolic
Antianemia factor
CCRIS 666
Cytofol
EINECS 200-419-0
FOLIC ACID
Facid
Factor U
Folacid
Folacin
Folaemin [Netherlands]
Folan
Folasic (Australia)
Folate
Folbal
Folcidin
Folcidin (VAN)
Folcysteine
Foldine [France]
Folettes
Foliamin
Folic acid [BAN:INN:JAN]
Folic acid dihydrate
Folicet
Folico (Italy)
Folina (Italy)
Folipac
Folsan
Folsaure
Folsav
Folvite
Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-, L-
Glutamic acid, N-(p-(((2-amino-4-hydroxypyrimido(4,5-b)pyrazin-6-yl)methyl)amino)benzoyl)-, L
Glutamic acid, pteroyl-, L-
HSDB 2002
Incafolic
Kyselina listova [Czech]
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-
L-Glutamic acid, N-(4-((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-
Liver Lactobacillus casei factor
Millafol
Mission Prenatal
Mittafol
N-(4-(((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzo- yl)-L-glutamic acid
N-(4-((2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid
N-(p-(((2-Amino-4-hydroxy-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid
NSC 3073
Nifolin [Denmark]
Novofolacid [Canada]
PGA
PGA (VAN)
Pteglu
Pteroyl-L-glutamic acid
Pteroyl-L-monoglutamic acid
Pteroylglutamic acid
Pteroylmonoglutamate
Pteroylmonoglutamic acid
USAF CB-13
Vitamin B11
Vitamin B9
Vitamin Bc
Vitamin Be
Vitamin M

> <PUBCHEM_GENERIC_REGISTRY_NAME>
33609-88-0
36653-55-1
59-30-3
6484-89-5

> <PUBCHEM_XREF_EXT_ID>
000059303

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000059303

> <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

$$$$