24812721
  -OEChem-10051721233D

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    3.1103   -1.8375   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCNC1=CC(=CC=C1C(N)=O)N1C2=C(C3=CC=CC=C13)C(=O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)

> <INCHI_KEY>
XQKFKSJUBJPOLY-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O3

> <MOLECULAR_WEIGHT>
377.4363

> <EXACT_MASS>
377.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7371453991984106e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.993716633566535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.9520577526666663

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.482712159297158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.239627599813131

> <JCHEM_PKA_STRONGEST_BASIC>
2.241489435057927

> <JCHEM_POLAR_SURFACE_AREA>
86.35

> <JCHEM_REFRACTIVITY>
120.754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$