116
  Mrv0541 02231214272D          

 32 34  0  0  1  0            999 V2000
    3.5220   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502    2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -1.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -2.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    0.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922   -1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 30  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 22 12  1  1  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00116

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1

> <INCHI_KEY>
MSTNYGQPCMXVAQ-KIYNQFGBSA-N

> <FORMULA>
C19H23N7O6

> <MOLECULAR_WEIGHT>
445.4292

> <EXACT_MASS>
445.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.977624562580246

> <JCHEM_AVERAGE_POLARIZABILITY>
42.95312890118265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-3.3517411835531856

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.920238649540625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2120565582743534

> <JCHEM_PKA_STRONGEST_BASIC>
5.326502826262273

> <JCHEM_POLAR_SURFACE_AREA>
207.27000000000004

> <JCHEM_REFRACTIVITY>
121.3866

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00116

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00056

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Tetrahydrofolic acid

> <SYNONYMS>
5,6,7,8-tetrahydrofolate; 5,6,7,8-tetrahydrofolic acid; Tetrahydrofolate

$$$$