Mrv0541 09041310002D
18 20 0 0 0 0 999 V2000
0.0565 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8984 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 3.1729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 1.9354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.4135 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 2.7604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
11 3 2 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
12 10 1 0 0 0 0
13 4 2 0 0 0 0
13 11 1 0 0 0 0
14 5 1 0 0 0 0
14 12 2 0 0 0 0
15 13 1 0 0 0 0
16 7 1 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 8 1 0 0 0 0
17 14 1 0 0 0 0
16 18 1 0 0 0 0
M CHG 2 16 1 18 -1
M END
> <DATABASE_ID>
HMDB0060899
> <DATABASE_NAME>
hmdb
> <SMILES>
[O-][N+]1(CC2=CC=CC=C2Cl)CCC2=C(C1)C=CS2
> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
> <INCHI_KEY>
YEICEJCPALKCAT-UHFFFAOYSA-N
> <FORMULA>
C14H14ClNOS
> <MOLECULAR_WEIGHT>
279.785
> <EXACT_MASS>
279.048462472
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
28.664106287139397
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
3.0715550726666656
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477433679180074
> <JCHEM_PKA_STRONGEST_BASIC>
0.9165968413014116
> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003
> <JCHEM_REFRACTIVITY>
76.37289999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.33e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
> <JCHEM_VEBER_RULE>
1
$$$$