Mrv1909 12181922032D          

 35 35  0  0  0  0            999 V2000
    0.3554    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    2.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -2.0617    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.4177    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.4186    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -2.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 11 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 28 29  1  0  0  0  0
 14 19  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 31 32  1  0  0  0  0
 15 10  2  0  0  0  0
 29 33  2  0  0  0  0
 20 21  1  0  0  0  0
 30 34  1  0  0  0  0
 10 11  1  0  0  0  0
 34 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 16  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 19 25  2  0  0  0  0
 15 17  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12407

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(NC(=O)C(CO)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

> <INCHI_KEY>
YLPBXIKWXNRACS-UHFFFAOYSA-N

> <FORMULA>
C20H28I3N3O9

> <MOLECULAR_WEIGHT>
835.169

> <EXACT_MASS>
834.89596

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3462102179497963e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
61.58800230229485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-[3-hydroxy-2-(hydroxymethyl)propanamido]-2,4,6-triiodo-N1,N3-dimethylbenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.3651196263333336

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.667424613239158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.635012928235158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713071982464454

> <JCHEM_POLAR_SURFACE_AREA>
191.09999999999997

> <JCHEM_REFRACTIVITY>
156.01250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12407

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Iobitridol

> <SYNONYMS>
Iobitridol

> <INTERNATIONAL_BRANDS>
Xenetix; Xenetix 300

$$$$