Mrv2104 01232317282D
29 32 0 0 1 0 999 V2000
0.8971 -2.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 -2.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 -3.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -4.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 -1.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 -0.8991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0096 -0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7027 0.5842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3361 1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 -0.1263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3613 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 0.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 0.8216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4961 1.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2343 0.3520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4220 0.8519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5268 0.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 1.6306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6189 2.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 1.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7889 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 1.9381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 -0.4711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6115 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -1.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
2 7 1 0 0 0 0
8 7 1 1 0 0 0
9 8 1 0 0 0 0
9 10 1 6 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 1 0 0 0
12 15 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
18 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
23 21 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 6 0 0 0
18 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 6 0 0 0
26 29 1 0 0 0 0
8 29 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333150
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](C[C@](C)(O)[C@@]11O[C@H]1[C@@H](O)[C@]2(C)Cl)OC(=O)C(\C)=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C20H27ClO7/c1-6-8(2)16(23)26-10-7-18(4,25)20-13(12-11(10)9(3)17(24)27-12)19(5,21)14(22)15(20)28-20/h6,9-15,22,25H,7H2,1-5H3/b8-6+/t9-,10-,11+,12-,13-,14+,15-,18-,19+,20+/m0/s1
> <INCHI_KEY>
MYCJGXXQLIFKON-KTOJYFSVSA-N
> <FORMULA>
C20H27ClO7
> <MOLECULAR_WEIGHT>
414.88
> <EXACT_MASS>
414.1445309
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
41.098459245917276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,4S,5R,6S,9S,10R,11R,12R,13S)-11-chloro-2,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.0^{1,13}.0^{5,9}]tetradecan-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_LOGP>
1.6150983610000007
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.760726947053296
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.852760782389721
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3740693421506394
> <JCHEM_POLAR_SURFACE_AREA>
105.59
> <JCHEM_REFRACTIVITY>
98.3585
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5R,6S,9S,10R,11R,12R,13S)-11-chloro-2,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.0^{1,13}.0^{5,9}]tetradecan-4-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$