Mrv1652305152105252D
33 35 0 0 0 0 999 V2000
9.0681 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3536 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6391 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3536 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 -1.5229 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 -0.2854 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
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 14 2 0 0 0 0
19 3 1 0 0 0 0
19 10 2 0 0 0 0
19 15 1 0 0 0 0
20 8 2 0 0 0 0
20 9 1 0 0 0 0
20 12 1 0 0 0 0
21 16 2 0 0 0 0
21 17 1 0 0 0 0
22 14 1 0 0 0 0
22 15 1 0 0 0 0
23 11 1 0 0 0 0
24 16 1 0 0 0 0
24 23 2 0 0 0 0
25 21 1 0 0 0 0
26 23 1 0 0 0 0
26 25 2 0 0 0 0
27 25 1 0 0 0 0
28 13 1 0 0 0 0
28 17 1 0 0 0 0
28 27 1 0 0 0 0
29 22 2 0 0 0 0
30 26 1 0 0 0 0
31 27 2 0 0 0 0
32 4 1 0 0 0 0
32 24 1 0 0 0 0
33 10 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011623
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(CC1=C(OC)C=C2CN(CCC3=CC=CC=C3)C(=O)C2=C1O)=C(C)CC(=O)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10+
> <INCHI_KEY>
ZJTHOPGQZOXEJX-VXLYETTFSA-N
> <FORMULA>
C27H31NO4
> <MOLECULAR_WEIGHT>
433.548
> <EXACT_MASS>
433.225308482
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
49.434043682473124
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one
> <ALOGPS_LOGP>
4.29
> <JCHEM_LOGP>
5.793171973333335
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.597952422096235
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804894585553494
> <JCHEM_PKA_STRONGEST_BASIC>
-1.641885330238242
> <JCHEM_POLAR_SURFACE_AREA>
66.84
> <JCHEM_REFRACTIVITY>
129.95959999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
> <JCHEM_VEBER_RULE>
0
$$$$