Mrv0541 06191310272D
22 24 0 0 0 0 999 V2000
7.6503 -6.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6667 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4916 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0792 -3.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 -2.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0060 -2.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3359 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8225 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0792 -4.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3647 -4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3352 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8231 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7150 -3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4432 -3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3646 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7008 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4575 -2.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 -3.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2662 -3.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 -6.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9358 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8496 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
3 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013888
> <DATABASE_NAME>
hmdb
> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12+
> <INCHI_KEY>
GHWBJXOKAFHZAI-SFQUDFHCSA-N
> <FORMULA>
C20H23NO
> <MOLECULAR_WEIGHT>
293.4027
> <EXACT_MASS>
293.177964363
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
34.42331733475349
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
3.5787238479999997
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257286784588839
> <JCHEM_PKA_STRONGEST_BASIC>
9.760724866463432
> <JCHEM_POLAR_SURFACE_AREA>
23.47
> <JCHEM_REFRACTIVITY>
103.02270000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
> <JCHEM_VEBER_RULE>
1
$$$$