Mrv1652305152119112D
36 39 0 0 1 0 999 V2000
-2.3276 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6670 -0.3190 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
3.0198 -3.5460 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
2.2074 -3.6892 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
1.6771 -3.0572 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
0.0000 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
-4.2007 -2.1387 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
-3.3882 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 -0.8748 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
0.7145 -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
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 2 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
-2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9525 -0.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 2 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
-5.2953 -1.2202 0.0000 O 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
-3.6704 0.0438 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
2.8579 -1.6500 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
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 9 2 0 0 0 0
13 11 2 0 0 0 0
14 12 1 0 0 0 0
16 9 1 0 0 0 0
16 11 1 0 0 0 0
17 7 2 0 0 0 0
17 8 1 0 0 0 0
18 10 1 0 0 0 0
19 12 1 0 0 0 0
20 18 2 0 0 0 0
21 16 2 0 0 0 0
21 20 1 0 0 0 0
23 22 1 0 0 0 0
24 1 1 1 0 0 0
24 13 1 6 0 0 0
24 14 1 0 0 0 0
24 15 1 0 0 0 0
25 2 1 6 0 0 0
25 15 1 0 0 0 0
25 19 1 0 0 0 0
26 17 1 6 0 0 0
26 20 1 0 0 0 0
26 22 1 0 0 0 0
27 18 1 0 0 0 0
27 23 2 0 0 0 0
28 19 2 0 0 0 0
29 21 1 0 0 0 0
30 23 1 0 0 0 0
25 31 1 1 0 0 0
26 32 1 1 0 0 0
33 3 1 0 0 0 0
22 33 1 1 0 0 0
34 11 1 0 0 0 0
35 13 1 0 0 0 0
22 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0027455
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@]1(C)CCC(=O)[C@@](C)(O)C1)C1=C(O)C2=C(C=C1)N=C(O)[C@@]([H])(OC)[C@]2(O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO6/c1-24(14-12-19(28)25(2,31)15-24)13-11-16-9-10-18-20(21(16)29)26(32,17-7-5-4-6-8-17)22(33-3)23(30)27-18/h4-11,13,22,29,31-32H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t22-,24-,25+,26+/m1/s1
> <INCHI_KEY>
OYOKDZBQGKJNKC-YKHZTBTGSA-N
> <FORMULA>
C26H29NO6
> <MOLECULAR_WEIGHT>
451.519
> <EXACT_MASS>
451.199487658
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
47.390447332369774
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3,4-dihydroquinolin-6-yl]ethenyl]cyclohexan-1-one
> <ALOGPS_LOGP>
3.10
> <JCHEM_LOGP>
3.710531138666667
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.580051506954476
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6284117456436635
> <JCHEM_PKA_STRONGEST_BASIC>
-0.34103796692313726
> <JCHEM_POLAR_SURFACE_AREA>
119.58000000000001
> <JCHEM_REFRACTIVITY>
126.90819999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-hydroxy-2,4-dimethyl-4-[(E)-2-[(3S,4S)-2,4,5-trihydroxy-3-methoxy-4-phenyl-3H-quinolin-6-yl]ethenyl]cyclohexan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$