Mrv2104 01142306162D
24 26 0 0 0 0 999 V2000
-3.6704 2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 2.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0386 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 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
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 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
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
3 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 22 1 0 0 0 0
22 23 2 0 0 0 0
13 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332919
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC3OC3(C)C)O2)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C21H30O3/c1-5-6-7-8-15-13-17(22)16-9-11-21(4,23-18(16)14-15)12-10-19-20(2,3)24-19/h9,11,13-14,19,22H,5-8,10,12H2,1-4H3
> <INCHI_KEY>
YOKGZPDJGXKSEW-UHFFFAOYNA-N
> <FORMULA>
C21H30O3
> <MOLECULAR_WEIGHT>
330.468
> <EXACT_MASS>
330.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
39.38345294372473
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentyl-2H-chromen-5-ol
> <JCHEM_LOGP>
5.6209327123333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466692619524517
> <JCHEM_PKA_STRONGEST_BASIC>
-4.142086000181353
> <JCHEM_POLAR_SURFACE_AREA>
41.989999999999995
> <JCHEM_REFRACTIVITY>
98.44060000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentylchromen-5-ol
> <JCHEM_VEBER_RULE>
0
$$$$