Mrv1652306031608462D          

 24 25  0  0  0  0            999 V2000
   10.2886    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4320    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8609    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2899    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7188    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1477    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6588    4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1067    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2998    4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8622    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5969    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0448    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5767    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1844    2.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3774    2.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912    3.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5767    4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045024

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC(=O)N1N=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3

> <INCHI_KEY>
RXIKLNSAYMEITB-UHFFFAOYSA-N

> <FORMULA>
C20H31N3O

> <MOLECULAR_WEIGHT>
329.488

> <EXACT_MASS>
329.24671263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.460390865032174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1H-1,2,3-benzotriazol-1-yl)tetradecan-1-one

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.2118824440000004

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.783520572379476

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6869165122708266

> <JCHEM_POLAR_SURFACE_AREA>
47.78

> <JCHEM_REFRACTIVITY>
98.5663

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2,3-benzotriazol-1-yl)tetradecan-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-tetradecanoylbenzotriazole

$$$$