Mrv1652309112110582D
22 24 0 0 0 0 999 V2000
2.3747 3.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 2.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 -1.4753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
17 22 1 0 0 0 0
7 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251596
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2CS(=O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
> <INCHI_KEY>
NBNPVRZHUPMVQS-UHFFFAOYSA-N
> <FORMULA>
C19H21NOS
> <MOLECULAR_WEIGHT>
311.44
> <EXACT_MASS>
311.134385474
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
35.17130187074802
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
2.8832491963333338
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47894869231717
> <JCHEM_PKA_STRONGEST_BASIC>
9.060738670054455
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
106.1154
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
> <JCHEM_VEBER_RULE>
1
$$$$