Mrv1533005141521382D
32 32 0 0 0 0 999 V2000
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -5.5736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2700 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -3.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -2.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -3.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -3.5468 0.0000 N 0 3 0 0 0 1 0 0 0 0 0 0
3.7806 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -5.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -5.5736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2700 -1.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -1.2082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 1.9101 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4304 2.0660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.0802 2.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 0.0391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8101 -0.7404 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0802 0.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 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
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
8 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
24 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
21 29 2 0 0 0 0
M CHG 7 3 -1 15 1 18 -1 25 1 26 -1 30 1 31 -1
M RAD 1 15 2
M END
> <DATABASE_ID>
FDB030300
> <DATABASE_NAME>
foodb
> <SMILES>
[N+]C(CCC(=O)NC(CSC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/q+1/p-2
> <INCHI_KEY>
LQUNHXCQYCVLGL-UHFFFAOYSA-L
> <FORMULA>
C16H15N5O10S
> <MOLECULAR_WEIGHT>
469.38
> <EXACT_MASS>
469.054511457
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
41.82869292145395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl}carbamoyl)propyl]azaniumyl
> <ALOGPS_LOGP>
-1.11
> <JCHEM_LOGP>
-1.7725379402092785
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.8264946833419895
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.422660332524261
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9381574226565905
> <JCHEM_POLAR_SURFACE_AREA>
247.79999999999995
> <JCHEM_REFRACTIVITY>
126.48419999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}propyl)ammonio
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030300
> <GENERIC_NAME>
2,4-dinitrophenyl-S-glutathione
$$$$