3UN
  Mrv0541 02241213102D          

 33 33  0  0  0  0            999 V2000
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   -0.6235    1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    0.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -2.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0318   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -3.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -4.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -4.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07068

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)

> <INCHI_KEY>
VHLMZWXTBDMYOE-UHFFFAOYSA-N

> <FORMULA>
C21H32N2O9S

> <MOLECULAR_WEIGHT>
488.552

> <EXACT_MASS>
488.182851322

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000006212841

> <JCHEM_AVERAGE_POLARIZABILITY>
49.986151742457885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.2367263373333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.325921757824599

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3867461961061534

> <JCHEM_PKA_STRONGEST_BASIC>
-6.928999926128732

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
118.77739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID

$$$$