Mrv1572004221606582D
20 20 0 0 0 0 999 V2000
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
11 3 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 4 0 0 0
17 5 1 0 0 0 0
17 6 1 0 0 0 0
17 10 1 0 0 0 0
18 13 1 0 0 0 0
19 15 2 0 0 0 0
20 4 1 0 0 0 0
20 15 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM020720
> <DATABASE_NAME>
chemdb
> <SMILES>
CCN(CC)CC(O)=NC1=C(C)C=CC=C1C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)
> <INCHI_KEY>
UDKICLZCJWQTLS-UHFFFAOYSA-N
> <FORMULA>
C15H22N2O3
> <MOLECULAR_WEIGHT>
278.352
> <EXACT_MASS>
278.163042576
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
30.950821498257472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(diethylamino)-N-[2-(methoxycarbonyl)-6-methylphenyl]ethanimidic acid
> <ALOGPS_LOGP>
1.89
> <JCHEM_LOGP>
0.3592196951568183
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8235902234906503
> <JCHEM_PKA_STRONGEST_BASIC>
8.469517590023896
> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995
> <JCHEM_REFRACTIVITY>
81.6688
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)-N-[2-(methoxycarbonyl)-6-methylphenyl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
> <NAME>
Tolycaine
> <CAS>
3686-58-6
> <SYNONYMS>
tolicaine
$$$$