ML2
  Mrv0541 02241213552D          

 18 19  0  0  0  0            999 V2000
   -0.6764   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.2247    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  9  8  1  0  0  0  0
  9 18  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08190

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08190

> <DRUG_GROUPS>
experimental

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

$$$$