5311340
  -OEChem-10112213233D

 56 59  0     0  0  0  0  0  0999 V2000
    2.7149    0.6458    0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -2.2156   -2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.8321    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614   -0.5495   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.5885    2.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -0.8859    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -0.8570   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.5085   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -1.4867   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -2.4844   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -1.2114    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.5830    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.0594   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -1.1582   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.4817   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -2.1566   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075   -0.2631   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467   -0.2657    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124   -1.8211    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    4.5957   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -3.8034    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    1.9489    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    6.0146   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -3.1467    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    4.0228    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    3.8411   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -4.1379    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    2.6953    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    2.5136   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117    0.0725   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    6.1461   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.2411    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.0333   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.4121   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -1.1437   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.6981   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -1.8330    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1676   -0.0277    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -1.0594    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -4.5801   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    6.5998    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    6.4686   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -3.4070    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    4.5993    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    4.2771   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -5.1700    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    2.2525    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.9959   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651    1.0834   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086   -0.6400   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3470    0.0332   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410   -0.3640    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.8101    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    5.7416   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    5.6087   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    7.1992   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 15  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC2=CC=C3N=C(C)C=C(N)C3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)

> <INCHI_KEY>
VTGBZWHPJFMTKS-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O2

> <MOLECULAR_WEIGHT>
411.505

> <EXACT_MASS>
411.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838479298289169

> <JCHEM_AVERAGE_POLARIZABILITY>
46.658474030160804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.050021398000002

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.362753934437295

> <JCHEM_PKA_STRONGEST_BASIC>
8.784699435540833

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
125.52270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 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

$$$$