1324
Mrv0541 02231215232D
25 26 0 0 1 0 999 V2000
7.5301 -0.1255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -1.7952 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 0.6795 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5301 -1.8151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 2.7418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 1.9169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 1.9169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -2.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -2.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9452 -1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1148 -2.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -1.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -0.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2428 -2.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 -0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 -1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 -1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8172 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8172 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 10 2 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 25 1 0 0 0 0
6 25 1 0 0 0 0
7 25 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
DB01324
> <DATABASE_NAME>
drugbank
> <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
> <INCHI_KEY>
InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
37.55781846376793
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
438.970880311
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C11H13ClF3N3O4S3
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
> <ALOGPS_LOGP>
2.13
> <JCHEM_LOGP>
1.1045558140000002
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MASS>
439.882
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.64920528181567
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308277874460863
> <JCHEM_PKA_STRONGEST_BASIC>
-3.144982218222607
> <JCHEM_POLAR_SURFACE_AREA>
109.57
> <JCHEM_REFRACTIVITY>
90.52080000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
polythiazide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01324
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Polythiazide
$$$$