OPI
  Mrv0541 02241214012D          

 25 24  0  0  0  0            999 V2000
   -6.3547    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0755    1.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08328

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCO)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1

> <INCHI_KEY>
BUEKNBNKVUKNIB-LBPRGKRZSA-N

> <FORMULA>
C16H30N2O6

> <MOLECULAR_WEIGHT>
346.4192

> <EXACT_MASS>
346.210386702

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0731304846144794e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01945333941174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.3880818289999997

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.182727352149834

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.684939231173642

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0509025365823597

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
87.3762

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

$$$$