Mrv1652307282022162D
24 25 0 0 0 0 999 V2000
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1624 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9874 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 3 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
14 5 1 0 0 0 0
15 10 2 0 0 0 0
15 11 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
18 17 1 0 0 0 0
19 2 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 15 1 0 0 0 0
21 14 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 20 2 0 0 0 0
24 21 1 0 0 0 0
24 23 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006211
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
> <INCHI_KEY>
ZYHMJXZULPZUED-UHFFFAOYSA-N
> <FORMULA>
C19H26O4S
> <MOLECULAR_WEIGHT>
350.472
> <EXACT_MASS>
350.15518001
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
39.18456102171709
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
4.707280931333333
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.780899293764185
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
94.17419999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.71e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
comite
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006211
> <GENERIC_NAME>
Propargite
$$$$