Mrv1572004221605102D
20 21 0 0 0 0 999 V2000
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
10 8 2 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 11 2 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
15 4 1 0 0 0 0
15 5 1 0 0 0 0
15 14 1 0 0 0 0
16 1 1 0 0 0 0
16 11 1 0 0 0 0
17 2 1 0 0 0 0
17 12 1 0 0 0 0
18 3 1 0 0 0 0
18 13 1 0 0 0 0
19 6 1 0 0 0 0
19 7 1 0 0 0 0
20 14 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259284
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1
> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3
> <INCHI_KEY>
MVOUIYUWRXPNKD-UHFFFAOYSA-N
> <FORMULA>
C14H19NO4S
> <MOLECULAR_WEIGHT>
297.37
> <EXACT_MASS>
297.10347927
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
31.40961870444267
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine
> <ALOGPS_LOGP>
1.95
> <JCHEM_LOGP>
1.4695935773333337
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.967697362940686
> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004
> <JCHEM_REFRACTIVITY>
81.38480000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine
> <JCHEM_VEBER_RULE>
0
$$$$