6918454
  -OEChem-12161909503D

 39 41  0     0  0  0  0  0  0999 V2000
    6.7364   -2.6036   -0.8962 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -2.5423    2.1462 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.9864    0.5185 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    4.4931    0.1896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.8194    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.0191   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.2902    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.2578    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730   -1.5810    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4811   -1.3970   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -2.2135   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -0.4234    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    0.0771   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.2131   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    1.0359    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.4982   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.1439    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.8003    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    3.6061   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    3.4289    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.8532    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.2692   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.3701    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.7862   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -1.8366   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -2.2376    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428   -1.9237    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116   -0.4364   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931   -1.7961   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -3.2879   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    0.4144   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -0.0851    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    1.1469    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    2.6781   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.9160    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    4.6065   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.5279   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -3.1892    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -0.3602   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
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 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(F)C(NC2=CC=C(I)C=C2Cl)=C(C=C1)C(=O)NOCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)

> <INCHI_KEY>
GFMMXOIFOQCCGU-UHFFFAOYSA-N

> <FORMULA>
C17H14ClF2IN2O2

> <MOLECULAR_WEIGHT>
478.66

> <EXACT_MASS>
477.97566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.884690283218603e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.500565363281176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.537561181666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.044743277124118

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.005431141589192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.920333444582714

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
100.4116

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

$$$$