1548942
  -OEChem-10051722033D

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    0.9129    2.6025   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    1.2153    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    2.6856    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.6158    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    3.2782    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.6695   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.8294    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    2.5907   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.8488    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    2.0146   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.9279   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -2.3181   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -2.2688   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -0.3915   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    1.2378    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.4011    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    0.2282    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.0913    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9178   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.6184    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.1291    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5037    1.1707    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    0.7787    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3294    4.3378    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277   -0.6166   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.0489    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.8641    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    2.8220   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.6318   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    3.0670    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -2.1830   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -1.8687   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6627   -3.3395   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-

> <INCHI_KEY>
YKPUWZUDDOIDPM-VURMDHGXSA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.4119

> <EXACT_MASS>
305.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011770524226942442

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34035414846731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.7496695443333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950140339611808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869171622554

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4201007817371583

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
90.3174

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$