Mrv1652305152111012D
33 36 0 0 1 0 999 V2000
1.2075 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 2.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6936 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 -2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 1.7015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2982 0.2475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8636 0.9488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0836 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 0.9230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2535 1.6758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4764 -3.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 1.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 0.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -4.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -3.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 2.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -0.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 3 1 0 0 0 0
9 3 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
14 7 1 0 0 0 0
15 10 2 0 0 0 0
16 11 1 0 0 0 0
16 15 1 0 0 0 0
17 10 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 15 1 0 0 0 0
21 1 1 6 0 0 0
21 8 1 0 0 0 0
21 12 1 1 0 0 0
21 18 1 0 0 0 0
22 2 1 1 0 0 0
22 9 1 0 0 0 0
22 16 1 0 0 0 0
22 18 1 0 0 0 0
23 14 1 0 0 0 0
24 12 1 0 0 0 0
25 19 2 0 0 0 0
26 20 2 0 0 0 0
27 23 2 0 0 0 0
28 23 2 0 0 0 0
29 11 1 0 0 0 0
29 20 1 0 0 0 0
17 30 1 1 0 0 0
30 19 1 0 0 0 0
16 31 1 6 0 0 0
17 32 1 6 0 0 0
18 33 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018876
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12COC(=O)C1=C[C@@]([H])(OC(=O)C1=CC=C(C=C1)N(=O)=O)[C@@]1([H])[C@@](C)(CO)CCC[C@]21C
> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO7/c1-21(12-24)8-3-9-22(2)16-11-29-20(26)15(16)10-17(18(21)22)30-19(25)13-4-6-14(7-5-13)23(27)28/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
> <INCHI_KEY>
HETGKXPYEMRZHE-PEVTXAFISA-N
> <FORMULA>
C22H25NO7
> <MOLECULAR_WEIGHT>
415.442
> <EXACT_MASS>
415.163102149
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
41.91999482190863
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,5aR,6S,9aR,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-5-yl 4-nitrobenzoate
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
3.4548613723333332
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1041036222223
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7532650756399653
> <JCHEM_POLAR_SURFACE_AREA>
118.65
> <JCHEM_REFRACTIVITY>
107.98559999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.95e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,5aR,6S,9aR,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-5-yl 4-nitrobenzoate
> <JCHEM_VEBER_RULE>
0
$$$$