Mrv1652307282022262D
19 20 0 0 0 0 999 V2000
-2.1232 0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 3.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2374 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 2.2374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 10 2 0 0 0 0
14 11 2 0 0 0 0
15 1 1 0 0 0 0
16 2 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 7 1 0 0 0 0
19 17 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006304
> <DATABASE_NAME>
CDB
> <SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
> <INCHI_KEY>
LMNZTLDVJIUSHT-UHFFFAOYSA-N
> <FORMULA>
C11H12NO4PS2
> <MOLECULAR_WEIGHT>
317.31
> <EXACT_MASS>
316.994537216
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
30.051931087561076
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
O,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
2.1492087206666666
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.105988523377711
> <JCHEM_POLAR_SURFACE_AREA>
55.84
> <JCHEM_REFRACTIVITY>
79.7718
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
percolate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006304
> <GENERIC_NAME>
Phosmet
$$$$