Mrv1652305152111042D
22 21 0 0 0 0 999 V2000
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -5.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.0329 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
10 8 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 9 1 0 0 0 0
13 11 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
16 13 1 0 0 0 0
17 14 2 0 0 0 0
18 13 1 4 0 0 0
18 15 2 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 2 0 0 0 0
22 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018932
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CCCCCCCCC(O)=NC(CC(O)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O4/c1-12(2)9-7-5-3-4-6-8-10-15(20)18-13(16(21)22)11-14(17)19/h12-13H,3-11H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)
> <INCHI_KEY>
HAIPUHCLABEHHT-UHFFFAOYSA-N
> <FORMULA>
C16H30N2O4
> <MOLECULAR_WEIGHT>
314.426
> <EXACT_MASS>
314.220557454
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
35.93232221257191
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1-hydroxy-10-methylundecylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
1.2648841247884057
> <ALOGPS_LOGS>
-4.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.025815781910202
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4741925301295007
> <JCHEM_PKA_STRONGEST_BASIC>
12.920648587331868
> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001
> <JCHEM_REFRACTIVITY>
95.2405
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-10-methylundecylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$