Mrv0541 02231216442D          

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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03157

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@H](CC1=CC=C(OS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C)C=C1)C(O)=O

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=LUBOPDUYHWABFG-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.03206314263682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
647.175991805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N3O7S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.718205393453999

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
647.761

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.905723533763087

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8892234565333377

> <JCHEM_PKA_STRONGEST_BASIC>
4.900896623556788

> <JCHEM_POLAR_SURFACE_AREA>
133.32

> <JCHEM_REFRACTIVITY>
174.95009999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,O-Didansyl-L-Tyrosine

$$$$