Mrv0541 05061305052D
25 28 0 0 0 0 999 V2000
5.5153 3.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 1.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 1.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2804 3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 3.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 2.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 1.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 1.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 3.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 7 2 0 0 0 0
10 8 2 0 0 0 0
12 5 1 0 0 0 0
13 11 2 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 6 2 0 0 0 0
16 3 1 0 0 0 0
16 7 1 0 0 0 0
16 14 2 0 0 0 0
17 8 1 0 0 0 0
18 11 1 0 0 0 0
19 14 1 0 0 0 0
19 17 1 0 0 0 0
20 9 1 0 0 0 0
20 19 2 0 0 0 0
21 10 1 0 0 0 0
21 18 2 0 0 0 0
22 17 2 0 0 0 0
22 18 1 0 0 0 0
23 4 1 0 0 0 0
23 12 1 0 0 0 0
23 13 1 0 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
25 21 1 0 0 0 0
25 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030225
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3
> <INCHI_KEY>
YZBKHDJPIAYXQH-UHFFFAOYSA-N
> <FORMULA>
C23H25NO
> <MOLECULAR_WEIGHT>
331.4507
> <EXACT_MASS>
331.193614427
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
40.42907873353613
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole
> <ALOGPS_LOGP>
6.36
> <JCHEM_LOGP>
6.242598485666666
> <ALOGPS_LOGS>
-6.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.783464159606854
> <JCHEM_PKA_STRONGEST_BASIC>
-4.918219562937697
> <JCHEM_POLAR_SURFACE_AREA>
25.02
> <JCHEM_REFRACTIVITY>
106.6324
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole
> <JCHEM_VEBER_RULE>
1
$$$$