158
  Mrv1652305271900122D          

 32 34  0  0  1  0            999 V2000
   12.8598    0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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
  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
  8 20  1  0  0  0  0
  8 21  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
 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
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  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
 22 24  1  0  0  0  0
 23 25  2  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
M  END
> <DATABASE_ID>
T3D2698

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
OVBPIULPVIDEAO-LBPRGKRZSA-N

> <FORMULA>
C19H19N7O6

> <MOLECULAR_WEIGHT>
441.3975

> <EXACT_MASS>
441.139681375

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.056565993428265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.682200202289524

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173198454797142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3738517754186743

> <JCHEM_PKA_STRONGEST_BASIC>
2.086519926687477

> <JCHEM_POLAR_SURFACE_AREA>
208.99000000000004

> <JCHEM_REFRACTIVITY>
111.01120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2698

> <NAME>
Folic acid

> <CAS>
59-30-3

> <SYNONYMS>
Acfol; Acifolic; Cytofol; Dosfolat B activ; Fefol; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folicet; Folipac; Folsaeure; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin B9; Vitamin Bc; Vitamin Be; Vitamin M

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Hematinic; Vitamin B Complex; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Fungal Toxin; Natural Compound; Supplement

$$$$