Mrv1909 12031923232D          

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   -0.1927   -0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13635

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)

> <INCHI_KEY>
KJAMZCVTJDTESW-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25641848554304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{2-[2-(dimethylamino)acetyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}carbamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.4014055230000007

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.26044529425288

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.053763625605432

> <JCHEM_PKA_STRONGEST_BASIC>
7.113477990739608

> <JCHEM_POLAR_SURFACE_AREA>
61.88000000000001

> <JCHEM_REFRACTIVITY>
106.75890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tiracizine

> <SYNONYMS>
Tiracizina; Tiracizine; Tiracizinum

$$$$