Mrv1652305152102392D
34 35 0 0 1 0 999 V2000
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 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 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 2 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 -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 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 -2.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
8 7 2 0 0 0 0
12 2 1 0 0 0 0
12 6 2 0 0 0 0
13 3 1 6 0 0 0
13 7 1 0 0 0 0
14 4 1 0 0 0 0
14 13 1 0 0 0 0
15 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
17 11 2 0 0 0 0
17 16 1 0 0 0 0
18 10 1 1 0 0 0
18 17 1 0 0 0 0
19 10 1 0 0 0 0
19 12 1 0 0 0 0
20 16 2 0 0 0 0
21 20 1 0 0 0 0
22 5 1 6 0 0 0
22 18 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
14 24 1 6 0 0 0
25 19 2 0 0 0 0
26 21 2 0 0 0 0
22 27 1 1 0 0 0
28 11 1 0 0 0 0
28 15 1 0 0 0 0
29 6 1 0 0 0 0
30 7 1 0 0 0 0
31 8 1 0 0 0 0
13 32 1 1 0 0 0
14 33 1 6 0 0 0
18 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007488
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\C)C(=O)C[C@@]1([H])C2=COC(=CC2=C(Cl)C(=O)[C@@]1(C)O)C(\[H])=C(/[H])[C@]([H])(C)[C@@]([H])(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14+,18-,22-/m0/s1
> <INCHI_KEY>
BYFBAJVBSPNIFS-FLPRNSHASA-N
> <FORMULA>
C22H27ClO5
> <MOLECULAR_WEIGHT>
406.9
> <EXACT_MASS>
406.1547017
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
43.432864183638834
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-8-[(3E)-3-methyl-2-oxopent-3-en-1-yl]-7,8-dihydro-6H-isochromen-6-one
> <ALOGPS_LOGP>
3.40
> <JCHEM_LOGP>
2.6605235529999995
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.470362254461886
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.87433810878068
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3676835401552543
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
114.33019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-3-[(1E,3S,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-8-[(3E)-3-methyl-2-oxopent-3-en-1-yl]-8H-isochromen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$