Mrv1909 12161914502D          

 25 27  0  0  0  0            999 V2000
   -1.0240   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -1.0342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.8541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881   -1.0281    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.4487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3 14  2  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  2  0  0  0  0
 15 18  2  0  0  0  0
 13  1  2  0  0  0  0
 17 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  2  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
  2  4  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12429

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12429

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CI-1040

$$$$