Mrv0541 02241220292D
28 30 0 0 0 0 999 V2000
3.5720 -0.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -0.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.2652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -1.5026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8569 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -2.7400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
2 3 2 0 0 0 0
2 19 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 1 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
16 28 1 6 0 0 0
M END
> <DATABASE_ID>
FDB000488
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
> <INCHI_KEY>
RWQKHEORZBHNRI-BMIGLBTASA-N
> <FORMULA>
C20H18ClNO6
> <MOLECULAR_WEIGHT>
403.813
> <EXACT_MASS>
403.08226502
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
40.12124291419772
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
4.611055944
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.945288735184751
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1733449085037986
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0440110847627158
> <JCHEM_POLAR_SURFACE_AREA>
112.93
> <JCHEM_REFRACTIVITY>
101.76999999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ochratoxin A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000488
> <GENERIC_NAME>
Ochratoxin A
$$$$