Mrv0541 06191310312D
18 20 0 0 0 0 999 V2000
6.2449 -2.5850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.5980 -4.8989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3885 -3.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3885 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1029 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1029 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8174 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8174 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6739 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9596 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5980 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0795 -4.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9596 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9045 -4.2350 0.0000 Cl 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 1 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
12 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013922
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1
> <INCHI_IDENTIFIER>
InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2
> <INCHI_KEY>
INYHLAYOOFHUNE-UHFFFAOYSA-N
> <FORMULA>
C14H13Cl2NS
> <MOLECULAR_WEIGHT>
298.231
> <EXACT_MASS>
297.014575525
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
30.395717631182055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-chloro-5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine
> <ALOGPS_LOGP>
4.93
> <JCHEM_LOGP>
4.965970903999999
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.382370768196957
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
78.29270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.37e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine
> <JCHEM_VEBER_RULE>
1
$$$$