Mrv1652306231722432D          

 30 33  0  0  0  0            999 V2000
    6.4235   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -3.6091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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  9 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13534

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=C(N=CC2=C1C1=C(N2)C=CC=C1OC1=CC=C(Cl)C=C1)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3

> <INCHI_KEY>
SLYDYLLJUXFULK-UHFFFAOYSA-N

> <FORMULA>
C23H21ClN2O4

> <MOLECULAR_WEIGHT>
424.88

> <EXACT_MASS>
424.1189849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.076596074992956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.816032127

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577843263212927

> <JCHEM_PKA_STRONGEST_BASIC>
2.428403690213776

> <JCHEM_POLAR_SURFACE_AREA>
73.44

> <JCHEM_REFRACTIVITY>
114.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gedocarnil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gedocarnil

> <SYNONYMS>
Gedocarnil

$$$$