56843908
  -OEChem-03032018333D

 55 54  0     1  0  0  0  0  0999 V2000
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   -3.9086   -2.2466   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.1311   -0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -0.1947    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    0.2553   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    0.8864   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    2.2804    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -0.1009    0.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107    0.2964   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   -0.1822    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -0.1239    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.1800   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.3405   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.2175    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    3.2041   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    2.9238    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.5170   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -0.0842    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.3515   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -3.1204   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6273   -0.4843   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.1942    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.2890    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.3484   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.1488   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.4891   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.9900   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    2.1657    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.0637    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    1.3894   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -0.1091   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.2693    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.2618    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    0.2991    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -1.2154    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    1.2633   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.3101   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    1.4336   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -0.0662   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    0.5084   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    2.8964   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9054    3.9755    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4559    0.3552    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7847    1.4149   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
ICMAWHHKHYZNDA-INIZCTEOSA-N

> <FORMULA>
C18H33NO3

> <MOLECULAR_WEIGHT>
311.466

> <EXACT_MASS>
311.246043927

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1506783119049527e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77555737877384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-4-methyl-2-(undec-10-enamido)pentanoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.593236681333335

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.937300679625073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3341887865561006

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
89.86279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(benzenesulfinyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$