Mrv1652306031609512D
22 24 0 0 0 0 999 V2000
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
11 5 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 6 2 0 0 0 0
15 12 1 0 0 0 0
16 7 2 0 0 0 0
16 14 1 0 0 0 0
17 9 1 0 0 0 0
17 15 2 0 0 0 0
18 13 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
19 10 1 0 0 0 0
20 11 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
22 21 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250134
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=C1C=C(Cl)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
> <INCHI_KEY>
QEPPAOXKZOTMPM-UHFFFAOYSA-N
> <FORMULA>
C17H19ClN2OS
> <MOLECULAR_WEIGHT>
334.86
> <EXACT_MASS>
334.0906621
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
36.08516065714112
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-chloro-10-[3-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
3.1608581853333337
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.096976957541298
> <JCHEM_POLAR_SURFACE_AREA>
23.55
> <JCHEM_REFRACTIVITY>
95.12799999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-10-[3-(dimethylamino)propyl]-5lambda4-phenothiazin-5-one
> <JCHEM_VEBER_RULE>
1
$$$$