3973
  -OEChem-10051719593D

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   -3.9277    0.3703   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.3733    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.7416   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.8373    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    1.0042    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    2.3963   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    2.1715    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.3465   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    3.0607    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    3.1416   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -1.1009   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    1.0865   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.4811   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -1.7711    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -1.8170   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -3.1635    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -3.2094   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -3.8825   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.2812    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

> <INCHI_KEY>
CZQHHVNHHHRRDU-UHFFFAOYSA-N

> <FORMULA>
C19H17NO3

> <MOLECULAR_WEIGHT>
307.3432

> <EXACT_MASS>
307.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4826537421226207e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.750299258486194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4126344570000002

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8071362674987688

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.50410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$