Mrv1909 10112219272D          

 29 32  0  0  0  0            999 V2000
   -4.4684    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -1.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210   -1.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  2  0  0  0  0
 27  2  1  0  0  0  0
 27 14  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17063

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=NC=C2NC3=C(C=C(OCC4=CC=CC=C4)C=C3)C2=C1COC

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3

> <INCHI_KEY>
ALBKMJDFBZVHAK-UHFFFAOYSA-N

> <FORMULA>
C23H22N2O4

> <MOLECULAR_WEIGHT>
390.439

> <EXACT_MASS>
390.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.507710766195703e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72295823372359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.861927094666666

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.724037355936696

> <JCHEM_PKA_STRONGEST_BASIC>
2.09238303833388

> <JCHEM_POLAR_SURFACE_AREA>
73.44000000000001

> <JCHEM_REFRACTIVITY>
110.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17063

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ZK-93423

> <SYNONYMS>
9H-Pyrido[3,4-b]indole-3-carboxylicacid, 4-(methoxymethyl)-6-(phenylmethoxy)-, ethyl ester

$$$$