2480
  -OEChem-03032023053D

 52 52  0     0  0  0  0  0  0999 V2000
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   -0.8337    2.4297    1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -0.3634   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702   -1.2439    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.3201   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.8132   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -0.0171   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.0032    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -2.5224   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.4865   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    0.4723    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.0993    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.9676   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.1287    2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -2.7741    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    1.6325    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    0.8776    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    0.5619    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.5147   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -0.1479    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.1950   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -0.5264    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    1.4087   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0336   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.1151    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -2.1878   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.4860   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.3280   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.0485    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    0.5522    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -3.6002   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -2.4243   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    2.0737   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.6770   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    1.5567    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.0065    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -1.0170    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.3587    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.7879    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    3.0470   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.4801    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.9534    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    0.6016    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -2.4650    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -2.5035   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -3.8637    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8473    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.7710   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -0.4013    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -0.4822   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -1.4838    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3611   -1.5180   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
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  9 32  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11502

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

> <INCHI_KEY>
HQFWVSGBVLEQGA-UHFFFAOYSA-N

> <FORMULA>
C18H30N2O2

> <MOLECULAR_WEIGHT>
306.45

> <EXACT_MASS>
306.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997599021822398

> <JCHEM_AVERAGE_POLARIZABILITY>
37.851655442086425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dibutylamino)propyl 4-aminobenzoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.8741991166666665

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.550242755300383

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
93.4154

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$