Mrv0541 05031423342D          

 45 49  0  0  1  0            999 V2000
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   -2.2135    4.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0034    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3614    3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8890    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6464   -0.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4111   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -0.9140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5340   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7081    0.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6773   -1.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB02804

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CN(CC2=CC=CC=C2)N(CC2=CC(OC)=C(O)C=C2)C(=O)N(CC2=CC(OC)=C(O)C=C2)[C@]1([H])CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1

> <INCHI_KEY>
PMBZSBGCSQGJAQ-GRKNLSHJSA-N

> <FORMULA>
C34H37N3O6

> <MOLECULAR_WEIGHT>
583.6741

> <EXACT_MASS>
583.268235931

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0034688811065180197

> <JCHEM_AVERAGE_POLARIZABILITY>
63.060620231095925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.6984764766666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.228723474257382

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626688887421409

> <JCHEM_PKA_STRONGEST_BASIC>
2.8176395122703295

> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000003

> <JCHEM_REFRACTIVITY>
164.6834

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02804

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A-98881

$$$$