24768528
  -OEChem-10051720543D

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M  END
> <DATABASE_ID>
DB07013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXFCFGLSOUOCEA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

> <INCHI_KEY>
RXFCFGLSOUOCEA-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O6S

> <MOLECULAR_WEIGHT>
465.563

> <EXACT_MASS>
465.193356429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01473772234452477

> <JCHEM_AVERAGE_POLARIZABILITY>
49.542008592014966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6501559476666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275781248220678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.825097511181136

> <JCHEM_PKA_STRONGEST_BASIC>
0.9069953145969134

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
122.92499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$