Mrv1572004191619042D          

 35 37  0  0  0  0            999 V2000
   -3.9296   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3585    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  2  0  0  0  0
 29  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 27  1  0  0  0  0
 32  7  1  0  0  0  0
  6  4  1  0  0  0  0
 27  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 19 17  1  1  0  0  0
 25 18  2  0  0  0  0
 19 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00650

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-ABLWVSNPSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.446

> <EXACT_MASS>
473.165896109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.326272870088374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.335086760296191

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.208498843729758

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4738559631646653

> <JCHEM_PKA_STRONGEST_BASIC>
2.809548222692691

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.66199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-formyltetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00650

> <SECONDARY_ACCESSION_NUMBERS>
APRD00698

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Leucovorin

> <SYNONYMS>
(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate; 10-Formyl-7,8-dihydrofolic acid; 5-Formyl-5,6,7,8-tetrahydrofolic acid; 5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid; 5-Formyltetrahydrofolate; 5-formyltetrahydrofolic acid; Acide folinique; Acido folinico; Folinate; Folinic acid; L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid; Leucovorinum; N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid; N5-Formyl-5,6,7,8-tetrahydrofolic acid; N5-Formyltetrahydrofolic acid

> <PRODUCTS>
BumP DHA; Calcium Folinate; Dyzbac; EnBrace HR; EnLyte; Enl; Lederle Leucovorin; Lederle Leucovorin - Liq Im IV 10mg/ml; Lederle Leucovorin 350mg/vial; Lederle Leucovorin 50mg/vial; Lederle Leucovorin Liq 10mg/ml; Lederle Leucovorin-pws Im IV 350mg/vial; Lederle Leucovorin-pws Im IV 50mg/vial; Leucovorin; Leucovorin Ca Inj (pharm. Bulk Vial) 10mg/ml; Leucovorin Calcium; Leucovorin Calcium Inj 10mg/ml; Leucovorin Calcium Injection; Leucovorin Calcium Injection USP; Leucovorin Calcium Tab 5mg; Leucovorin calcium; Mebolex; Mint-leucovorin; PramLyte; Puralor; Pyrimethamine Leucovorin; Riva Leucovorin

> <INTERNATIONAL_BRANDS>
Uzel; Wellcovorin

> <SALTS>
Leucovorin calcium; Leucovorin calcium pentahydrate; Leucovorin sodium

$$$$