25229
  -OEChem-12141917323D

 62 63  0     0  0  0  0  0  0999 V2000
   -4.1869    1.8523   -2.3195 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -0.1192   -2.1166 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    0.2408    2.6671 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    2.1688    0.5338 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -2.5519    1.3316 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -3.8738   -0.0620 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    3.7764   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    2.8232    1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526    0.1942   -0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -3.3101   -2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -2.9285    2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574   -1.1239    2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.4902    4.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.0631    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.7587   -0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.9943   -0.9342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -1.3763   -2.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -3.4160   -0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    4.2280    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    4.9713    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    3.8027   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    4.2453   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    3.1359   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    2.9432    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.7966    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.6826   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.6405   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.4163   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.0038    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    0.4895   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.3085   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -1.7082   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.9453    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -0.8025    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.1014    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -1.9013   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -0.4705   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -2.8611   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -1.7772    2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -1.0050    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -1.6287   -3.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -4.5694   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    3.3403    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    4.8683    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    5.9442   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    5.1836    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    4.6815   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.1250   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    4.8809   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    4.0711   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    1.4658    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.1061   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -1.9022   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.9838    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6307   -2.4818   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813   -1.8686   -4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6911   -0.7545   -3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -4.2168   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -5.1482    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -5.1876   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -3.4838    3.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   -1.2589    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 37  2  0  0  0  0
 10 38  2  0  0  0  0
 11 39  1  0  0  0  0
 11 61  1  0  0  0  0
 12 40  1  0  0  0  0
 12 62  1  0  0  0  0
 13 39  2  0  0  0  0
 14 40  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 51  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 52  1  0  0  0  0
 17 37  1  0  0  0  0
 17 41  1  0  0  0  0
 17 53  1  0  0  0  0
 18 38  1  0  0  0  0
 18 42  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 31 37  1  0  0  0  0
 32 36  2  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 40  1  0  0  0  0
 41 55  1  0  0  0  0
 41 56  1  0  0  0  0
 41 57  1  0  0  0  0
 42 58  1  0  0  0  0
 42 59  1  0  0  0  0
 42 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NC)=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

> <INCHI_KEY>
SMQYOVYWPWASGU-UHFFFAOYSA-N

> <FORMULA>
C24H20I6N4O8

> <MOLECULAR_WEIGHT>
1253.871

> <EXACT_MASS>
1253.55493

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0000286871541846

> <JCHEM_AVERAGE_POLARIZABILITY>
82.30390382610636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl}pentanamido)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
6.396723563999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.433444675700936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8315183234914487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3795033668678396

> <JCHEM_POLAR_SURFACE_AREA>
190.99999999999997

> <JCHEM_REFRACTIVITY>
211.93120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$