Mrv1533004251511272D
24 25 0 0 0 0 999 V2000
-3.7116 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 -0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 2.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 1.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 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
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
8 22 1 0 0 0 0
21 23 1 0 0 0 0
10 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0329635
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC=C(C)C(=O)OC1CC2C(O)C(OC(=O)CC(C)C)C(C1)N2C
> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO5/c1-6-11(4)18(22)23-12-8-13-16(21)17(14(9-12)19(13)5)24-15(20)7-10(2)3/h6,10,12-14,16-17,21H,7-9H2,1-5H3
> <INCHI_KEY>
NQACTVWQBJPZMD-UHFFFAOYSA-N
> <FORMULA>
C18H29NO5
> <MOLECULAR_WEIGHT>
339.432
> <EXACT_MASS>
339.204573038
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
37.65188329920928
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
> <ALOGPS_LOGP>
1.89
> <JCHEM_LOGP>
2.281754624333333
> <ALOGPS_LOGS>
-1.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526101698938891
> <JCHEM_PKA_STRONGEST_BASIC>
7.710564640732303
> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001
> <JCHEM_REFRACTIVITY>
89.76659999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.68e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$