Mrv1652309042000232D
21 20 0 0 1 0 999 V2000
-3.1271 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8420 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 0.1950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8420 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 1.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4417 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1566 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 6 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
CDB004917
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1
> <INCHI_KEY>
KBUNOSOGGAARKZ-KRWDZBQOSA-N
> <FORMULA>
C18H37NO2
> <MOLECULAR_WEIGHT>
299.4919
> <EXACT_MASS>
299.282429433
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
39.55737245748067
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-amino-1-hydroxyoctadecan-3-one
> <ALOGPS_LOGP>
5.45
> <JCHEM_LOGP>
5.183932733333332
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.776671018108974
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.375515999596963
> <JCHEM_PKA_STRONGEST_BASIC>
7.5357847026034985
> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001
> <JCHEM_REFRACTIVITY>
90.032
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-ketosphinganine
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004917
> <GENERIC_NAME>
3-Dehydrosphinganine
$$$$