71345
  -OEChem-02082021403D

 54 56  0     0  0  0  0  0  0999 V2000
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   -6.2440   -1.4898   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -2.1892    1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.4614   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -0.5260    1.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -1.3721    1.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.2559   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    1.0188   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    2.7606    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -0.0731   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.6638    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    3.3505   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    2.8966   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.4099   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -1.1541   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -2.0150   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    1.6013    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.0937    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    0.8141    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    1.4013   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791   -3.0054    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -0.1871    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    0.4003   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -0.3939    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -1.4384    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2759   -2.4806   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9827   -2.3804   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    1.9657    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.5821   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    1.2963   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    3.1115   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    3.6178    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -0.8975   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.4759    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.4129    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    2.0555    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    4.2305   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.6586   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    3.7258   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    2.0647   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -1.0621   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -2.6027   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.9716    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.0186   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252   -2.9519    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6476   -2.7278   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -4.0416   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -0.7948    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=CC=C(C)N=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

> <INCHI_KEY>
KCHIOGFOPPOUJC-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O3

> <MOLECULAR_WEIGHT>
369.4574

> <EXACT_MASS>
369.205241745

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996868439852136

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26214518365611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.449386809000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879594257959

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
107.35210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$