Mrv1652305152117272D
20 21 0 0 1 0 999 V2000
3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9803 -2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1733 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5323 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2509 -4.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9184 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2774 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -3.3644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4704 -3.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0579 -4.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8294 -4.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
10 8 2 0 0 0 0
11 4 1 0 0 0 0
11 10 1 0 0 0 0
12 5 2 0 0 0 0
13 6 1 0 0 0 0
14 7 1 0 0 0 0
14 13 1 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
16 8 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
14 19 1 1 0 0 0
14 20 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025716
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CC1=CNC2=C1C=CC=C2O)C(=O)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO3/c1-9(2)6-13(18)14(19)7-10-8-16-15-11(10)4-3-5-12(15)17/h3-5,8-9,14,16-17,19H,6-7H2,1-2H3/t14-/m0/s1
> <INCHI_KEY>
QHYULLQXFCDIDX-AWEZNQCLSA-N
> <FORMULA>
C15H19NO3
> <MOLECULAR_WEIGHT>
261.321
> <EXACT_MASS>
261.136493476
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
28.58243057049562
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-hydroxy-1-(7-hydroxy-1H-indol-3-yl)-5-methylhexan-3-one
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
2.741442651999999
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.326364517395167
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.598204814802804
> <JCHEM_PKA_STRONGEST_BASIC>
-3.542990477340396
> <JCHEM_POLAR_SURFACE_AREA>
73.32
> <JCHEM_REFRACTIVITY>
73.8538
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-1-(7-hydroxy-1H-indol-3-yl)-5-methylhexan-3-one
> <JCHEM_VEBER_RULE>
0
$$$$