Mrv1652305152100172D
37 40 0 0 1 0 999 V2000
-5.1973 -1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 -4.0347 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 -3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 -2.7707 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 -0.7315 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
1.9592 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -3.5460 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 1 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
-4.4828 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 1 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
1.4289 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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
0.8986 -2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 -4.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 6 2 0 0 0 0
13 12 2 0 0 0 0
15 14 1 0 0 0 0
17 6 1 0 0 0 0
17 12 1 0 0 0 0
18 7 2 0 0 0 0
18 8 1 0 0 0 0
19 9 2 0 0 0 0
19 10 1 0 0 0 0
20 11 1 0 0 0 0
21 20 2 0 0 0 0
22 17 2 0 0 0 0
22 21 1 0 0 0 0
24 23 1 0 0 0 0
25 1 1 0 0 0 0
25 2 1 0 0 0 0
25 14 1 0 0 0 0
25 16 1 0 0 0 0
26 3 1 1 0 0 0
26 13 1 6 0 0 0
26 15 1 0 0 0 0
27 18 1 1 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
28 20 1 0 0 0 0
28 24 2 0 0 0 0
29 22 1 0 0 0 0
30 24 1 0 0 0 0
27 31 1 6 0 0 0
32 4 1 0 0 0 0
32 19 1 0 0 0 0
33 5 1 0 0 0 0
23 33 1 6 0 0 0
34 16 1 0 0 0 0
34 26 1 0 0 0 0
35 12 1 0 0 0 0
36 13 1 0 0 0 0
23 37 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004209
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@]1(C)CCC(C)(C)CO1)C1=C(O)C2=C(C=C1)N=C(O)[C@]([H])(OC)[C@@]2(O)C1=CC=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1
> <INCHI_KEY>
CVWJKBJRSZXDIW-WIAMJCSFSA-N
> <FORMULA>
C27H33NO6
> <MOLECULAR_WEIGHT>
467.562
> <EXACT_MASS>
467.230787787
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
51.05547601828694
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R)-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-3,4-dihydroquinoline-2,4,5-triol
> <ALOGPS_LOGP>
4.24
> <JCHEM_LOGP>
4.564801552666666
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.54764776831621
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5109309574976217
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3523409140289423
> <JCHEM_POLAR_SURFACE_AREA>
100.74000000000002
> <JCHEM_REFRACTIVITY>
132.74499999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.12e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-3H-quinoline-2,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$