B34
Mrv0541 02241213252D
29 32 0 0 0 0 999 V2000
0.4281 3.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 2.5023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 2.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 1.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 0.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 -0.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -0.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0926 -1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 -2.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -1.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -1.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 2 1 0 0 0 0
8 7 2 0 0 0 0
8 9 1 0 0 0 0
9 4 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
13 12 1 0 0 0 0
13 14 2 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 1 0 0 0
16 17 1 6 0 0 0
17 19 1 0 0 0 0
18 17 1 0 0 0 0
20 12 2 0 0 0 0
20 21 1 0 0 0 0
22 15 1 0 0 0 0
23 22 1 0 0 0 0
23 26 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
25 28 2 0 0 0 0
27 26 2 0 0 0 0
28 27 1 0 0 0 0
M END
> <DATABASE_ID>
DB07414
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
> <INCHI_KEY>
InChIKey=XKOAFAIRGVAHRA-IBGZPJMESA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
40.89563881993871
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
396.114377828
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C21H20N2O4S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
2.682461912666667
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MASS>
396.459
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.035799150829757
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.078700805727401
> <JCHEM_PKA_STRONGEST_BASIC>
0.09451977379470677
> <JCHEM_POLAR_SURFACE_AREA>
87.04
> <JCHEM_REFRACTIVITY>
107.01960000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB07414
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
$$$$