65985
  -OEChem-12181917033D

 63 63  0     1  0  0  0  0  0999 V2000
   -1.8646   -2.8341    0.3924 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    2.9948   -1.4219 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    0.4745    0.3746 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -2.9811    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -2.0896   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -2.1648    1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.3620   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -5.2971   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0747   -0.7014   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    6.1728    0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    3.9440   -0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    3.1837    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.9388   -0.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.2907    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.6381   -0.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -4.1251    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.1932    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.8908    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    0.1063   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    1.4152   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -4.1290   -0.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8853   -1.1905    0.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8571   -0.9947    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.0464    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.0020   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    4.6771   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    1.3113   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    0.3142    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    3.4200    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -5.3752    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823   -1.1910    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.7436   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    0.7118    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    5.8496    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    4.3600   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -5.0032   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -4.1745    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7992    0.9675    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -4.0548   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709   -1.5929    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    4.9731   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    3.1452   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -5.4346    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -6.2828   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7365   -2.2085    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189   -0.5529    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.3378   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -2.0590   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -3.7068   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$