YTT
  Mrv0541 02241214182D          

 26 28  0  0  0  0            999 V2000
    1.4052   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0237   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7382    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    3.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3 12  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 14 26  1  1  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08761

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

> <INCHI_KEY>
NGPCLOGFGKJCBP-HOTGVXAUSA-N

> <FORMULA>
C18H18N2O4

> <MOLECULAR_WEIGHT>
326.3465

> <EXACT_MASS>
326.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00820095029079262

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23251816562758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.6324840973333332

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.786403987367615

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.185062946899581

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450962534194263

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
87.79460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione

$$$$