Mrv1652305152107262D
21 21 0 0 1 0 999 V2000
-0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 0.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 3.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 1.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
6 5 1 0 0 0 0
8 5 1 0 0 0 0
8 7 1 6 0 0 0
9 4 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
12 9 1 6 0 0 0
12 10 1 0 0 0 0
13 9 1 0 0 0 0
14 10 2 0 0 0 0
15 11 2 0 0 0 0
16 11 1 0 0 0 0
17 3 1 0 0 0 0
18 4 1 0 0 0 0
8 19 1 1 0 0 0
20 9 1 0 0 0 0
12 21 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0014412
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC)=C(/[H])C([H])(O)[C@@]1([H])C(=O)CC[C@]1([H])CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-2-3-4-9(13)12-8(7-11(15)16)5-6-10(12)14/h3-4,8-9,12-13H,2,5-7H2,1H3,(H,15,16)/b4-3-/t8-,9?,12+/m1/s1
> <INCHI_KEY>
IQGLAWZCMQYBPA-DMCHNEJWSA-N
> <FORMULA>
C12H18O4
> <MOLECULAR_WEIGHT>
226.272
> <EXACT_MASS>
226.12050906
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
23.487220417914063
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1R,2S)-2-[(2Z)-1-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
1.3394072706666666
> <ALOGPS_LOGS>
-1.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.40594152233086
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.536265158003636
> <JCHEM_PKA_STRONGEST_BASIC>
-3.059270944583311
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
59.918000000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S)-2-[(2Z)-1-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$