Mrv1652312081619472D          

 57 57  0  0  1  0            999 V2000
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    1.0609    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4898    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9188    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6624    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0913    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5202    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9479   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862   -5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -6.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001567

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.CN1[C@@H](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/C20H25N7O6.2C6H13NO5/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;2*7-3(1-8)5(11)6(12)4(10)2-9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);2*1,3-6,9-12H,2,7H2/t12-,13-;2*3-,4+,5+,6+/m000/s1

> <INCHI_KEY>
FZDRYCKUVGVDSO-KWWXADPNSA-N

> <FORMULA>
C32H51N9O16

> <MOLECULAR_WEIGHT>
817.807

> <EXACT_MASS>
817.345376598

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
46.466516996592595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal); (2S)-2-{[4-({[(6S)-2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.929653653259097

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.38056698072993

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8311611993833603

> <JCHEM_PKA_STRONGEST_BASIC>
3.7534827006004217

> <JCHEM_POLAR_SURFACE_AREA>
203.02999999999997

> <JCHEM_REFRACTIVITY>
121.92699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-4-hydroxy-5-methyl-7,8-dihydro-6H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid; bis(glucosamine sulfate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001567

> <NAME>
Levomefolate glucosamine

> <DRUG_DRUGBANK_ID>
DB11256

> <DRUG_NAME>
Levomefolic acid

> <CAS_NUMBER>
1181972-37-1

> <UNII>
Q65PL71Q1A

$$$$