3739
  -OEChem-10051720403D

 48 49  0     0  0  0  0  0  0999 V2000
    3.5657    0.3083   -2.6174 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    1.3595   -1.5839 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -1.5392    2.9286 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -3.1244    1.2854 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    4.1536    2.1429 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    2.3411    1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -2.9181    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -3.1819   -1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    3.7344   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    3.7243    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    3.3715   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    3.4021   -1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.6253   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -1.5731   -0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -4.6891   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.8585    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -3.9843   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -3.4437   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.7976    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.7305   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027   -0.3193    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.6719   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.7057   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.6650   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.0592    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.1285    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.9910   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    1.5456   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    1.2262    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -0.2480    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    2.2512    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    1.0890    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    3.0741   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9500   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -5.5888   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -5.0346    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -2.9786    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -4.4601    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -3.6787   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -4.6995   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.7764   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -4.3294   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.6387   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -1.1495   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    1.4292    3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.6045    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    4.4592   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    4.6651    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
  9 47  1  0  0  0  0
 10 34  1  0  0  0  0
 10 48  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
FFINMCNLQNTKLU-UHFFFAOYSA-N

> <FORMULA>
C20H14I6N2O6

> <MOLECULAR_WEIGHT>
1139.7618

> <EXACT_MASS>
1139.51199671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999668626183933

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72163296527624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.627596502034607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0255373911930463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.366555840193292

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
183.9809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$