Mrv1652303062020442D          

 38 43  0  0  0  0            999 V2000
10000.114610002.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.984510001.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8385 9999.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6967 9997.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8385 9997.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5580 9998.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2712 9999.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9845 9998.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6969 9999.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.409310001.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.407310002.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.690710002.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.263210002.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.270910000.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.556410000.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5564 9999.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2709 9998.9470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8418 9998.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8418 9998.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5563 9997.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2708 9998.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.835610002.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121110002.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.835610001.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.550110001.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.550110002.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.409710000.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.695310000.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.695310001.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.124210001.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.124210000.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.982810000.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9828 9999.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4117 9999.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 16  4  1  1  0  0  0
 17 23  1  0  0  0  0
 23  5  1  6  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
 20 22  1  0  0  0  0
 20  6  1  6  0  0  0
 25 21  1  0  0  0  0
 21  7  1  1  0  0  0
 27 11  1  0  0  0  0
 30 13  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 37  1  0  0  0  0
 37  8  1  6  0  0  0
 18 36  1  0  0  0  0
 36  2  1  1  0  0  0
 31 35  1  0  0  0  0
 34 35  1  0  0  0  0
 33  1  1  6  0  0  0
 34 28  1  6  0  0  0
 34 27  1  1  0  0  0
 32 36  1  0  0  0  0
 32  9  1  6  0  0  0
 38 31  1  0  0  0  0
 31 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034102

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1N=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
SGPLNSURQYXVNX-VXPJTDKGSA-N

> <FORMULA>
C27H44N2O3

> <MOLECULAR_WEIGHT>
444.66

> <EXACT_MASS>
444.335193285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.349130249425265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-ol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.2469493226666675

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
2.1783770033204504

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
126.45390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-ol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0034102

> <GENERIC_NAME>
N-Nitrosotomatidine

> <SYNONYMS>
N-Nitroso-tomatidine; N-Nitrosotomatidine

$$$$