446286
  -OEChem-10051720253D

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    3.1999    0.0885   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    1.0764    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5153   -1.0488    0.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4961    0.7799    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9244   -1.7673    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.0075   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -1.0408   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -2.6127   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IZLRMTJLQCLMKF-CYBMUJFWSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

> <INCHI_KEY>
IZLRMTJLQCLMKF-CYBMUJFWSA-N

> <FORMULA>
C22H23N3O4S

> <MOLECULAR_WEIGHT>
425.501

> <EXACT_MASS>
425.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.3049047941253934e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89027561121751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.411851008666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361871007186265

> <JCHEM_PKA_STRONGEST_BASIC>
0.6160458682624405

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
116.87189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$