Mrv0541 02231217352D          

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   -0.5655    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7450   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04298

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(SC2=C(O)C[C@](CCC3=CC=C(O)C=C3)(OC2=O)C2CCCC2)=C(C=C1N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1

> <INCHI_KEY>
ZEBFKFGJWHOOST-LJAQVGFWSA-N

> <FORMULA>
C29H37NO4S

> <MOLECULAR_WEIGHT>
495.673

> <EXACT_MASS>
495.244329367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03936563229303461

> <JCHEM_AVERAGE_POLARIZABILITY>
55.734156087572856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.7224175216666655

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.542430570416135

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.415798187401645

> <JCHEM_PKA_STRONGEST_BASIC>
3.8561348233712356

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
145.73650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04298

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One

$$$$