36920
  -OEChem-10061700303D

 45 46  0     1  0  0  0  0  0999 V2000
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    1.0215   -2.1426    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.1912    0.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.2278   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.9216   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.9908    0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9820    1.4079    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -1.0878   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    0.3990   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -0.0247   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -1.4251   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    0.6574   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    0.2424    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0357    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -2.3323   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.6863    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    2.0583   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.0759    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    2.7626   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5492   -1.8909    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    1.0704    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -1.1420    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    1.3131    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    1.4683   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    2.3614    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -1.9400   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.3404    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -1.0005   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.2236   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.6401   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.5044   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6668    0.3673   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.1437    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -3.3608   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -2.3367   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1SCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

> <INCHI_KEY>
HTWFXPCUFWKXOP-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2S

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.160599739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982632287695061

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14782805443882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)propan-2-ol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.8836921863333336

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0875242543638

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522955450302

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
85.73239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$