Mrv1652305152117272D
19 20 0 0 0 0 999 V2000
-2.0470 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -2.4545 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 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 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
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -0.5422 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
6 4 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
11 9 2 0 0 0 0
12 5 2 0 0 0 0
12 11 1 0 0 0 0
13 6 2 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 8 2 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
16 13 1 0 0 0 0
17 14 2 0 0 0 0
18 15 1 0 0 0 0
19 8 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0025715
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\O)C(=O)CC(C)C)C1=CNC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,8-10,16,18H,7H2,1-2H3/b15-8-
> <INCHI_KEY>
CJYKRFPVCQHCSJ-NVNXTCNLSA-N
> <FORMULA>
C15H17NO2
> <MOLECULAR_WEIGHT>
243.306
> <EXACT_MASS>
243.125928791
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
27.148538319008452
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1Z)-2-hydroxy-1-(1H-indol-3-yl)-5-methylhex-1-en-3-one
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
3.477939702666667
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.054022453871678
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.258476243747356
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786024168094302
> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996
> <JCHEM_REFRACTIVITY>
73.4414
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-hydroxy-1-(1H-indol-3-yl)-5-methylhex-1-en-3-one
> <JCHEM_VEBER_RULE>
0
$$$$