Mrv0541 06191310322D
17 19 0 0 0 0 999 V2000
6.6574 -2.5850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.0105 -4.8989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 -3.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5154 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5154 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0864 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0105 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4920 -4.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013926
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8H,9-10H2
> <INCHI_KEY>
BNJVHGHQYHAEDJ-UHFFFAOYSA-N
> <FORMULA>
C14H12ClNS
> <MOLECULAR_WEIGHT>
261.77
> <EXACT_MASS>
261.037897786
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
27.6134458237827
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H-thieno[3,2-c]pyridine
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
4.290609301
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.299337698917152
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
74.31070000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-4H-thieno[3,2-c]pyridine
> <JCHEM_VEBER_RULE>
1
$$$$