Mrv1652304062012592D
25 28 0 0 0 0 999 V2000
9999.308010000.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.445010001.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.4450 9999.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.1715 9998.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.3080 9997.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10000.732310000.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10000.0216 9999.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.5965 9999.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8820 9999.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8820 9998.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.5965 9998.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.733610001.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.019110000.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.0191 9999.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7336 9999.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.3071 9999.5578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.3071 9998.7327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.0216 9998.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.7361 9998.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.232710001.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.448110000.8016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.4481 9999.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10002.2327 9999.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.717610000.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.487710001.8412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
10 4 1 1 0 0 0
11 17 1 0 0 0 0
17 5 1 6 0 0 0
8 16 1 0 0 0 0
16 1 1 1 0 0 0
14 16 1 0 0 0 0
14 7 1 6 0 0 0
19 15 1 0 0 0 0
15 6 1 1 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
20 25 1 6 0 0 0
15 22 1 0 0 0 0
22 3 1 6 0 0 0
12 21 1 0 0 0 0
21 2 1 1 0 0 0
M END
> <DATABASE_ID>
FDB111637
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1
> <INCHI_KEY>
CBMYJHIOYJEBSB-MFXFBURESA-N
> <FORMULA>
C19H32O2
> <MOLECULAR_WEIGHT>
292.4562
> <EXACT_MASS>
292.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
35.4484790485719
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
3.2037568309999997
> <ALOGPS_LOGS>
-4.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.377705356554483
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
84.63119999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111637
> <GENERIC_NAME>
3beta,17alpha-Dihydroxy-5alpha-androstane
$$$$