68946
  -OEChem-12142008483D

 50 50  0     0  0  0  0  0  0999 V2000
   -0.1810    0.2389   -0.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -1.2143   -1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.8351   -0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    0.0602   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.3534    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.9515   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.5248   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.4522   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.3017    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.2351    1.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.3964   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.0609   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.6766   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.3652    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.6823   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    2.3345    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -2.8875    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.4993    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    3.1902    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.7727    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -3.3312    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    0.1151   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    0.6372    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -1.3669   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.6974    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.5771   -2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.0167   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.4420   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    2.1157   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    1.7428   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.8753    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -1.2001    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.0868    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -2.3486    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.1149    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.1320    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    0.6412    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.7993    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    1.0985   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -1.0229    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.0820   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    2.7206    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -3.3265    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -3.2702   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    1.2091    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    4.1853    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    3.4419    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.9977    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -4.4245    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -2.9481    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)C1=C(OCCN(C(C)C)C(C)C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3

> <INCHI_KEY>
UXAWFWFJXIANHZ-UHFFFAOYSA-N

> <FORMULA>
C18H29NO2

> <MOLECULAR_WEIGHT>
291.435

> <EXACT_MASS>
291.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000628572852

> <JCHEM_AVERAGE_POLARIZABILITY>
34.847976450534595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{2-[bis(propan-2-yl)amino]ethoxy}phenyl)butan-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.083737062

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855246555777835

> <JCHEM_PKA_STRONGEST_BASIC>
9.687252033859597

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
88.50580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
1

$$$$