104774
  -OEChem-03112011383D

 54 56  0     0  0  0  0  0  0999 V2000
    2.9347    2.4116    2.5750 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.3198   -3.1461 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -1.6696   -0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    2.1316    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    1.4350   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673   -0.5625    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.5863   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -0.3556   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -0.1964   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    1.0764    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.4992    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -2.3685   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    2.0198   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    1.0606    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.0392    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.1606   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.7535    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    2.4555    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -3.4291    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -4.2687    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.7922   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.6212    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3452   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.7136    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.8845   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.2868   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.5799   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848   -0.2741   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406   -1.4643    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.1034   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    1.4501   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.5826    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    0.2080    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.9050   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3951    1.5218   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -1.4161    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -4.3981   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1554    2.9833    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906    3.1304    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2114    1.5932    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -3.8592    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -5.3430    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957    0.4390   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.9027    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.5808   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.0409    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.4667    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.8378   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -1.3762   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    0.5847    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -0.0222   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017   -1.2279    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125   -2.3407   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798   -1.7319    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

> <INCHI_KEY>
VXOKDLACQICQFA-UHFFFAOYSA-N

> <FORMULA>
C23H25I2NO3

> <MOLECULAR_WEIGHT>
617.2584

> <EXACT_MASS>
616.992380511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99674084317915

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07775226247029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.895565532666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.485476982846551

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
135.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$