115348
  -OEChem-10051721163D

 33 34  0     0  0  0  0  0  0999 V2000
    4.0659   -2.2105   -0.1012 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    2.9045   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -2.5646   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.5551    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -2.1433    0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.7772   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.4994   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.9518   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.3166    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -0.7117   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.8501    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.0398   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    2.6526    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    2.3747   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    3.1669    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.0600    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.2835    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    2.0432   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -2.5611   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.6097   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -3.7007   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -3.2430    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.8834    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3868   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    3.2700    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    4.2025    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.6875    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -0.9508    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.9269    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -0.4044    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248    2.6283   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323    1.2035   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    1.7160   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2NC(I)=C(CCNC(C)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)

> <INCHI_KEY>
FJDDSMSDZHURBJ-UHFFFAOYSA-N

> <FORMULA>
C13H15IN2O2

> <MOLECULAR_WEIGHT>
358.1749

> <EXACT_MASS>
358.017821154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.0239140134868115e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.298774818316648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.180861813

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.499205682840085

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.303023064975458

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5686378395052807

> <JCHEM_POLAR_SURFACE_AREA>
54.12

> <JCHEM_REFRACTIVITY>
77.94129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$