93168
  -OEChem-10271711063D

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    3.8070   -1.5405    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -2.8746    0.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.4752    2.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.3245   -0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6222    2.4597   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.3460   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.5379    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.8207    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    3.4921   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    3.2155   -1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -1.7891   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.9666    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -0.0922   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.5157    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.8010   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.1935    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.8517    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.7698   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.3385   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.8217    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.9951   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.0637   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.8968   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -0.4240    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -1.3866    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    3.0175   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    4.2089   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    4.0613    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    3.6814   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    4.0139   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    2.5594   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -2.2014   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -1.2296   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.0330   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    1.0073    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.2299    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -2.4890    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -4.5795    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -3.2482   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -4.2275   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.9024   -3.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.8060   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.3032   -3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.0050    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532   -1.5076    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -0.4409   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
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  3 38  1  0  0  0  0
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  7  9  1  0  0  0  0
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 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3

> <INCHI_KEY>
WLOBUUJURNEQCL-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O2

> <MOLECULAR_WEIGHT>
290.4005

> <EXACT_MASS>
290.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.061140560430474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.962346092666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541819612039124

> <JCHEM_POLAR_SURFACE_AREA>
54.28

> <JCHEM_REFRACTIVITY>
85.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$