11561674
  -OEChem-01172013453D

 56 58  0     1  0  0  0  0  0999 V2000
    0.6994    3.3483    1.8506 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    2.5377    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    4.6515    1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -0.6078    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.7827   -2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.1993    1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -1.0745   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -3.8774    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.2950   -0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -2.3791    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.9964   -0.0803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7107    2.3820    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.1707   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903    0.0834    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.7657   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.2515   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.7657   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.3605    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    1.2460   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -1.3500   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    3.5740    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7382   -2.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.3996    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    0.4856   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.3992   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -0.3371   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.3651   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -3.5418    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -2.2226    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830   -2.3836   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -4.4091    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -3.3857    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.9294   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.5228    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    2.9688    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.2819    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.8823   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    2.5961    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    4.1754    3.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    4.0937    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.5326   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.5394   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -2.2084   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.4280   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -2.2646    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -1.8213    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -2.5720    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -2.9844   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.3261   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -2.8669   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -3.8668    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -5.3219    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -4.6818    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -4.1863    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -3.0619    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -3.7871    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 29 32  1  0  0  0  0
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 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

> <INCHI_KEY>
IMOZEMNVLZVGJZ-QGZVFWFLSA-N

> <FORMULA>
C22H24N2O7S

> <MOLECULAR_WEIGHT>
460.5

> <EXACT_MASS>
460.130422295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0586008269239176e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
46.706222565514906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.3102076129999998

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975264101635446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236220940163859

> <JCHEM_POLAR_SURFACE_AREA>
119.08000000000001

> <JCHEM_REFRACTIVITY>
119.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$