Mrv0541 02231217322D          

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   -1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2375   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04238

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=CC(C[C@@H](NS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCC[C@@H]2C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23-/m1/s1

> <INCHI_KEY>
InChIKey=GNANSBQAIRJZPA-DHIUTWEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28381366881828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
508.178040716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.9513206596204864

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
508.589

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.019778824737726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.306874709951565

> <JCHEM_PKA_STRONGEST_BASIC>
11.471686007383802

> <JCHEM_POLAR_SURFACE_AREA>
153.64999999999998

> <JCHEM_REFRACTIVITY>
146.02030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid

$$$$