Mrv1652305152100182D
21 20 0 0 0 0 999 V2000
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
17 12 1 4 0 0 0
17 14 2 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 15 2 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004238
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CCCCCCCC(O)=NC(CC(O)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O4/c1-11(2)8-6-4-3-5-7-9-14(19)17-12(15(20)21)10-13(16)18/h11-12H,3-10H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)
> <INCHI_KEY>
KYWXBZYPCBPDQH-UHFFFAOYSA-N
> <FORMULA>
C15H28N2O4
> <MOLECULAR_WEIGHT>
300.399
> <EXACT_MASS>
300.20490739
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
34.11522369374175
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1-hydroxy-9-methyldecylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
0.825433926555534
> <ALOGPS_LOGS>
-3.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.02282956269756
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.474419287658467
> <JCHEM_PKA_STRONGEST_BASIC>
12.920648575452152
> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001
> <JCHEM_REFRACTIVITY>
90.6395
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.37e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-9-methyldecylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$