Mrv1909 12072118012D          

 46 50  0  0  1  0            999 V2000
    1.7862    2.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    5.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -5.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    4.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -4.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -3.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 26  1  0  0  0  0
  5 33  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
 13 10  1  1  0  0  0
 10 46  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 29  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  1  0  0  0  0
 19 28  2  0  0  0  0
 20 27  1  0  0  0  0
 21 30  2  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 29  1  0  0  0  0
 24 37  1  0  0  0  0
 26 38  2  0  0  0  0
 28 30  1  0  0  0  0
 29 39  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03157

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)C(O)=O)S(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1

> <INCHI_KEY>
LUBOPDUYHWABFG-NDEPHWFRSA-N

> <FORMULA>
C33H33N3O7S2

> <MOLECULAR_WEIGHT>
647.761

> <EXACT_MASS>
647.175991805

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9913926771415955

> <JCHEM_AVERAGE_POLARIZABILITY>
68.07871359762231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.718205393453998

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.905723533763084

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.889223456533333

> <JCHEM_PKA_STRONGEST_BASIC>
4.9008966235567915

> <JCHEM_POLAR_SURFACE_AREA>
133.32000000000002

> <JCHEM_REFRACTIVITY>
174.95009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03157

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,O-didansyl-L-tyrosine

$$$$