3731
  -OEChem-01132015203D

 53 53  0     1  0  0  0  0  0999 V2000
    3.4229   -1.3112    0.7600 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -3.4188    0.5138 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    2.5806    1.0056 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833    2.4468   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    1.8617   -1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -0.2128    1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.8685    2.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739    3.4764   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    3.2887   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -5.0593   -0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.8002   -3.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -3.3310    0.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.0064   -0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.0395   -0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -2.0195    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -0.4800    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.3543    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.9501    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.7843    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.5894    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.2740   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    3.1359   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7669   -0.5897 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6002    2.6699   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8907   -0.2299    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.4764    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    2.0688   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    3.8230   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -4.1395    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -3.9126   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -3.0652   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380   -0.2658    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -0.1309   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.7016   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    3.7857    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    2.1939    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.0321    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -0.0290   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    1.6584   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616    1.5784    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    1.7482   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    4.4641    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    4.4227   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -4.4341    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -3.5629    2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -5.0448    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -2.7948   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.1644   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    2.2549   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    1.1255   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8276    3.6381   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    4.0439   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -3.2332   -3.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 31 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C(=O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

> <INCHI_KEY>
NJKDOADNQSYQEV-UHFFFAOYSA-N

> <FORMULA>
C17H22I3N3O8

> <MOLECULAR_WEIGHT>
777.089

> <EXACT_MASS>
776.8541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3915409928938732e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.43744907927834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-N-methylacetamido)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-1.4476335470000001

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.611278466549525

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.728147833386393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.953789819233646

> <JCHEM_POLAR_SURFACE_AREA>
179.66

> <JCHEM_REFRACTIVITY>
138.28640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

$$$$