Mrv1652305152100412D
28 30 0 0 1 0 999 V2000
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -3.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -3.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 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
4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3242 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -3.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7939 -2.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5458 -3.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -2.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
13 1 2 0 0 0 0
13 7 1 0 0 0 0
14 2 1 6 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
18 8 1 0 0 0 0
19 15 2 0 0 0 0
19 16 1 0 0 0 0
20 15 1 0 0 0 0
20 17 1 0 0 0 0
21 3 1 6 0 0 0
21 10 1 0 0 0 0
21 13 1 0 0 0 0
21 18 1 0 0 0 0
22 4 1 6 0 0 0
22 12 1 1 0 0 0
22 14 1 0 0 0 0
22 18 1 0 0 0 0
23 5 1 0 0 0 0
23 16 1 0 0 0 0
24 17 2 0 0 0 0
25 19 1 0 0 0 0
26 20 2 0 0 0 0
14 27 1 1 0 0 0
18 28 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004863
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)CC[C@]2(C)C(=C)CCC[C@@]2([H])[C@]1(C)CC1=C(O)C(NC)=CC(=O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
> <INCHI_KEY>
XOGVJROLMJBXQL-YVUMSICPSA-N
> <FORMULA>
C22H31NO3
> <MOLECULAR_WEIGHT>
357.494
> <EXACT_MASS>
357.230393862
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
39.84324158369289
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
> <ALOGPS_LOGP>
3.75
> <JCHEM_LOGP>
4.049821181000001
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642647639547021
> <JCHEM_PKA_STRONGEST_BASIC>
-6.454305922462134
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
105.82609999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
> <JCHEM_VEBER_RULE>
0
$$$$