Mrv1652311211718402D
21 23 0 0 0 0 999 V2000
-3.1024 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -1.4499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 0.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 2.2625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.8171 2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 2.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 9 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
1 8 1 0 0 0 0
10 8 1 0 0 0 0
8 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
M CHG 1 18 1
M END
> <DATABASE_ID>
HMDB0240235
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1
> <INCHI_KEY>
CDXCCYNINPIWGE-UHFFFAOYSA-N
> <FORMULA>
C18H23N2S
> <MOLECULAR_WEIGHT>
299.46
> <EXACT_MASS>
299.157646343
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
34.37797162471938
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
trimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium
> <ALOGPS_LOGP>
0.26
> <JCHEM_LOGP>
0.1252342351949216
> <ALOGPS_LOGS>
-6.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
-4.69139869041395
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
104.4185
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.71e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
thiazinamium metilsulfate
> <JCHEM_VEBER_RULE>
1
$$$$