Mrv0541 05061312182D
25 27 0 0 0 0 999 V2000
0.2889 -5.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -5.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
13 12 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 8 2 0 0 0 0
16 3 1 0 0 0 0
16 9 1 0 0 0 0
16 12 2 0 0 0 0
17 4 1 0 0 0 0
17 14 1 0 0 0 0
18 10 2 0 0 0 0
19 13 1 0 0 0 0
20 14 2 0 0 0 0
20 18 1 0 0 0 0
21 11 2 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
22 20 1 0 0 0 0
23 17 2 0 0 0 0
23 19 1 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020852
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12-
> <INCHI_KEY>
JSSIAXXILAGJKE-VBKFSLOCSA-N
> <FORMULA>
C23H27NO
> <MOLECULAR_WEIGHT>
333.4666
> <EXACT_MASS>
333.209264491
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
39.48261044482255
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol
> <ALOGPS_LOGP>
6.89
> <JCHEM_LOGP>
6.689023031333334
> <ALOGPS_LOGS>
-6.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.660882355036627
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851398532380124
> <JCHEM_PKA_STRONGEST_BASIC>
-6.077805921969575
> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996
> <JCHEM_REFRACTIVITY>
108.5397
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB020852
> <GENERIC_NAME>
Mahanimbinol
$$$$