Mrv0541 02241223352D
19 20 0 0 0 0 999 V2000
-3.4659 1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2280 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7324 -1.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 -0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 -1.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 3 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302319
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C(=O)C1=CC=C(S1)C1=CC=C(S1)C#CC
> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3
> <INCHI_KEY>
ALURPXNWYGHPFR-UHFFFAOYSA-N
> <FORMULA>
C14H10O3S2
> <MOLECULAR_WEIGHT>
290.357
> <EXACT_MASS>
290.007135566
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
30.6707493343663
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
> <ALOGPS_LOGP>
4.03
> <JCHEM_LOGP>
4.323380534333333
> <ALOGPS_LOGS>
-4.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.818978912604411
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
72.18210000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate
> <JCHEM_VEBER_RULE>
0
$$$$