Mrv1572004191602192D
21 21 0 0 0 0 999 V2000
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 13 2 0 0 0 0
17 3 1 0 0 0 0
18 4 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 9 1 0 0 0 0
21 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248439
> <DATABASE_NAME>
hmdb
> <SMILES>
COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3
> <INCHI_KEY>
NXQDBZGWYSEGFL-UHFFFAOYSA-N
> <FORMULA>
C13H19ClNO3PS2
> <MOLECULAR_WEIGHT>
367.84
> <EXACT_MASS>
367.0232505
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
35.5751660033603
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
O,O-dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioate
> <ALOGPS_LOGP>
4.16
> <JCHEM_LOGP>
3.6007224739999995
> <ALOGPS_LOGS>
-5.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.390329433407853
> <JCHEM_PKA_STRONGEST_BASIC>
-5.812019718888192
> <JCHEM_POLAR_SURFACE_AREA>
38.77
> <JCHEM_REFRACTIVITY>
93.98299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
anilofos
> <JCHEM_VEBER_RULE>
1
$$$$