Mrv1909 12271913322D          

 40 42  0  0  0  0            999 V2000
    3.6939   -0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -0.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    1.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.0637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    2.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    1.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5370    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -0.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1789   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    1.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    2.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    2.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 26 13  1  1  0  0  0
 13 31  1  0  0  0  0
 13 38  1  0  0  0  0
 14 23  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03256

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CN([H])C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1[H]

> <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+/m1/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-OLZOCXBDSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9942498142124927

> <JCHEM_AVERAGE_POLARIZABILITY>
44.62533115664056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.7550977381380006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866920226655101

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2108130737939438

> <JCHEM_PKA_STRONGEST_BASIC>
4.6572664399214485

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.462

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03256

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6R)-Folinic acid

> <SYNONYMS>
(6R,2'S)-Folinic acid; (6R)-Leucovorin; [6R]-5-formyl-5,6,7,8-tetrahydrofolate ; 6R-Leucovorin; Dextrofolinic acid; L-Glutamic acid, N-[4-[[[(6R)-2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-; N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid

$$$$