BZN
  Mrv0541 02241213282D          

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    0.0501   -0.0698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1363    0.7507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07505

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COCC2=CC=CC=C2)CNC[C@]1([H])CN(CC(C)C)S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1

> <INCHI_KEY>
DGURGFSAQIBQCO-FGZHOGPDSA-N

> <FORMULA>
C23H32N2O3S

> <MOLECULAR_WEIGHT>
416.577

> <EXACT_MASS>
416.21336359

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999133879722304

> <JCHEM_AVERAGE_POLARIZABILITY>
46.010742006721784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.309729451

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.062384161564394

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
117.69340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

$$$$