130188
  -OEChem-10051721133D

 57 59  0     0  0  0  0  0  0999 V2000
   -2.4885    1.2956    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2845   -0.9952    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695    0.9578   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311   -0.1716   -0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -0.3396   -1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -0.3286   -1.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.1624   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.3925   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.6318    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.5714    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.0010   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.0144    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.5921    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -0.1597   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.1774    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.0372    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513    0.0484    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069   -0.1381   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    1.0290    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -0.1349   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.9422   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.1544    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327    1.6718   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -0.4246    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5033    0.4883   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.2070   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6490   -1.3862   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8705   -2.7326    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.4662   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -2.0745    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -1.9443   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    1.5468    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    0.0344    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.9610    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.3864   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.4527   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343   -1.9235   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.5156    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.7384   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    1.4329    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.9775   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.1555    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.6532    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    0.1659    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940    0.1963    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862    0.8260    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597   -0.2943   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983   -0.9349    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    2.8656   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -0.8777    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9055   -3.0626    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(OCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

> <INCHI_KEY>
UEIUDEUUVLYRFV-UHFFFAOYSA-N

> <FORMULA>
C22H29N3O3

> <MOLECULAR_WEIGHT>
383.484

> <EXACT_MASS>
383.220891809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996878481766904

> <JCHEM_AVERAGE_POLARIZABILITY>
44.573415673664144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.893955474000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879773198742

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
111.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$