Mrv0541 02241220492D
32 13 0 0 0 0 999 V2000
1.0444 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 1.2898 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1303 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -1.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -0.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 0.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -0.6918 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.7744 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
5.7762 0.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
6.7780 0.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 -2.9220 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
1.0018 -2.9220 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
2.0036 -2.9220 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
3.0054 -2.9220 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 -4.5720 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
1.0018 -4.5720 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
2.0036 -4.5720 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
4.1250 -4.5720 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.2220 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -6.2220 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -6.2220 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
6.3643 -6.2220 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.8720 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -7.8720 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -7.8720 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
1 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
M CHG 8 7 -1 14 -1 15 -1 16 -1 17 -1 18 -1 19 -1 20 -1
M CHG 4 21 -1 22 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB005600
> <DATABASE_NAME>
foodb
> <SMILES>
[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].OC(=O)C(O)(CCC([O-])=O)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7.7Fe.Mo.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11
> <INCHI_KEY>
OUNCJAISYHCMSR-UHFFFAOYSA-C
> <FORMULA>
C7H19Fe7MoNO7S9
> <MOLECULAR_WEIGHT>
1004.67
> <EXACT_MASS>
1006.314790954
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
16.721701578354047
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-12
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-carboxy-3-hydroxyhexanedioate heptairon molybdenum azanide nonasulfanide
> <JCHEM_LOGP>
-1.0340262470000003
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.9251914717112886
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0867039911638208
> <JCHEM_PKA_STRONGEST_BASIC>
-4.0751445556736625
> <JCHEM_POLAR_SURFACE_AREA>
137.79
> <JCHEM_REFRACTIVITY>
62.05310000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-carboxyadipate heptairon molybdenum azanide nonasulfanide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005600
> <GENERIC_NAME>
Nitrogenase
$$$$