Mrv1652306031608482D          

 38 39  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 22 26  1  1  0  0  0
 26 24  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  4  0  0  0
 31 28  2  0  0  0  0
 32 28  2  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
 36 33  2  0  0  0  0
 36 34  2  0  0  0  0
 22 37  1  1  0  0  0
 23 38  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045062

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)N(=O)=O)[C@]([H])(CC1=CC=CC=C1)N=C(O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1

> <INCHI_KEY>
CQGKCZKCWMWXQP-XZOQPEGZSA-N

> <FORMULA>
C25H35N3O7S

> <MOLECULAR_WEIGHT>
521.63

> <EXACT_MASS>
521.219571653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.65456033119404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S)-3-{[(tert-butoxy)(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
5.135133571000001

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16560931543653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7706836555093037

> <JCHEM_PKA_STRONGEST_BASIC>
0.79110057914306

> <JCHEM_POLAR_SURFACE_AREA>
145.24999999999997

> <JCHEM_REFRACTIVITY>
137.69189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S)-3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester

> <CAS>
191226-98-9

$$$$