Mrv1652309092223302D
21 22 0 0 0 0 999 V2000
-2.0367 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 1.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 1.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 -2.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -0.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
6 12 1 0 0 0 0
13 4 1 4 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
16 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341389
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)N=C(O)C1CCC(O)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c17-9-3-1-8(2-4-9)7-11(14(20)21)16-13(19)10-5-6-12(18)15-10/h1-4,10-11,17H,5-7H2,(H,15,18)(H,16,19)(H,20,21)
> <INCHI_KEY>
ILJOYLTXYCZXTB-UHFFFAOYSA-N
> <FORMULA>
C14H16N2O5
> <MOLECULAR_WEIGHT>
292.291
> <EXACT_MASS>
292.105921623
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.109269376035986
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_LOGP>
1.3577526973344773
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.190536978346182
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32974971820283
> <JCHEM_PKA_STRONGEST_BASIC>
1.7104332474980815
> <JCHEM_POLAR_SURFACE_AREA>
122.71000000000001
> <JCHEM_REFRACTIVITY>
73.02850000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$