Mrv1652309242118172D
26 28 0 0 1 0 999 V2000
2.4539 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5249 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4699 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5249 -1.0396 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
10 16 1 0 0 0 0
12 17 1 0 0 0 0
17 18 3 0 0 0 0
8 19 1 0 0 0 0
19 20 2 0 0 0 0
5 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
19 25 1 0 0 0 0
25 26 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0304835
> <DATABASE_NAME>
hmdb
> <SMILES>
CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F
> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
> <INCHI_KEY>
LOMMPXLFBTZENJ-ZACQAIPSSA-N
> <FORMULA>
C17H12F3NO4S
> <MOLECULAR_WEIGHT>
383.34
> <EXACT_MASS>
383.043913533
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.40013112153784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
1.8777979339999993
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.70057308861965
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.529350190911472
> <JCHEM_PKA_STRONGEST_BASIC>
-3.738557485653073
> <JCHEM_POLAR_SURFACE_AREA>
87.39
> <JCHEM_REFRACTIVITY>
85.8219
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
> <JCHEM_VEBER_RULE>
0
$$$$