Mrv1652306031609542D
28 31 0 0 0 0 999 V2000
3.5880 4.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 3.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -1.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
7 6 2 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
16 15 1 0 0 0 0
17 10 1 0 0 0 0
19 4 1 0 0 0 0
19 15 2 0 0 0 0
20 11 2 0 0 0 0
20 19 1 0 0 0 0
21 12 2 0 0 0 0
21 20 1 0 0 0 0
22 13 2 0 0 0 0
23 16 2 0 0 0 0
23 21 1 0 0 0 0
24 18 2 0 0 0 0
24 22 1 0 0 0 0
25 14 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 17 1 0 0 0 0
27 18 1 0 0 0 0
27 25 1 0 0 0 0
28 26 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253748
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCN1C=C(C(=O)C2=CC=C(CC)C3=CC=CC=C23)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3
> <INCHI_KEY>
LACIUQLUNACUKC-UHFFFAOYSA-N
> <FORMULA>
C26H27NO
> <MOLECULAR_WEIGHT>
369.508
> <EXACT_MASS>
369.209264493
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
45.04093474951395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(4-ethylnaphthalene-1-carbonyl)-1-pentyl-1H-indole
> <ALOGPS_LOGP>
6.96
> <JCHEM_LOGP>
7.470971402666665
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.6192053185526625
> <JCHEM_POLAR_SURFACE_AREA>
22.0
> <JCHEM_REFRACTIVITY>
117.18369999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.71e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(4-ethylnaphthalene-1-carbonyl)-1-pentylindole
> <JCHEM_VEBER_RULE>
1
$$$$