Mrv1652305152119512D
40 42 0 0 1 0 999 V2000
0.8083 4.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 4.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 6.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 4.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0865 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 4.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 6.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7753 1.8999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2835 2.5624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4474 1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4640 2.4677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5948 5.5907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6279 1.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4309 7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 1.7107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4144 5.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 7.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 7.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 4.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 4.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 5.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 5.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 3.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 1.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 2.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 6.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 0.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 1 0 0 0 0
10 8 2 0 0 0 0
12 11 1 0 0 0 0
14 2 1 0 0 0 0
14 11 2 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 7 2 0 0 0 0
16 4 1 0 0 0 0
16 9 2 0 0 0 0
17 5 1 1 0 0 0
18 12 1 0 0 0 0
19 10 1 1 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
20 18 1 0 0 0 0
21 15 1 1 0 0 0
21 19 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
23 20 1 0 0 0 0
24 17 1 0 0 0 0
25 6 1 1 0 0 0
25 21 1 0 0 0 0
25 23 1 0 0 0 0
22 26 1 6 0 0 0
27 24 2 0 0 0 0
28 24 1 0 0 0 0
29 23 1 0 0 0 0
29 25 1 0 0 0 0
30 7 1 0 0 0 0
31 8 1 0 0 0 0
32 9 1 0 0 0 0
33 10 1 0 0 0 0
17 34 1 6 0 0 0
18 35 1 1 0 0 0
19 36 1 6 0 0 0
20 37 1 6 0 0 0
21 38 1 6 0 0 0
22 39 1 1 0 0 0
23 40 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0028218
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)=C(C)[C@@]1([H])[C@@]([H])(C([H])=C([H])C(\[H])=C(/C)[C@@]([H])(O)[C@@]([H])(C)C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])[C@]2([H])O[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-7-15(3)21-19(10-8-9-16(4)22(26)17(5)24(27)28)18-12-11-14(2)13-20(18)23-25(21,6)29-23/h7-11,17-23,26H,12-13H2,1-6H3,(H,27,28)/b10-8-,15-7+,16-9+/t17-,18+,19+,20-,21+,22-,23+,25-/m1/s1
> <INCHI_KEY>
XJOCCPDTMHUETM-QWJYDNQESA-N
> <FORMULA>
C25H36O4
> <MOLECULAR_WEIGHT>
400.559
> <EXACT_MASS>
400.261359639
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
47.03201573178774
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-1aH,2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid
> <ALOGPS_LOGP>
4.93
> <JCHEM_LOGP>
4.364252784000001
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.37788140787023
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30269384102897
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1913226732261863
> <JCHEM_POLAR_SURFACE_AREA>
70.06
> <JCHEM_REFRACTIVITY>
118.9271
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-1a,6-dimethyl-2H,3H,3aH,4H,7H,7aH,7bH-naphtho[1,2-b]oxiren-3-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$