Mrv1652306222023512D
27 26 0 0 0 0 999 V2000
-1.8457 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 -0.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -0.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -0.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 0.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 -0.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -0.7563 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 0.8938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 1.7188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 0.0000 0.0000 Mo 0 2 0 0 0 0 0 0 0 0 0 0
0.0000 -3.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 -3.1207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
11 10 2 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 7 1 0 0 0 0
14 10 1 0 0 0 0
15 8 2 0 0 0 0
15 10 1 0 0 0 0
16 8 1 0 0 0 0
20 1 1 0 0 0 0
21 2 1 0 0 0 0
21 9 1 0 0 0 0
22 17 1 0 0 0 0
22 18 1 0 0 0 0
22 19 2 0 0 0 0
22 20 1 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
M CHG 1 25 2
M END
> <DATABASE_ID>
CDB005227
> <DATABASE_NAME>
CDB
> <SMILES>
O.S.[Mo++].OC1=NC(=N)NC2=C1NC1C(N2)OC(COP(O)(O)=O)C(S)=C1S
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;
> <INCHI_KEY>
DGWROKACVVSIEY-UHFFFAOYSA-N
> <FORMULA>
C10H18MoN5O7PS3
> <MOLECULAR_WEIGHT>
543.39
> <EXACT_MASS>
544.916004383
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
34.88578439001665
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
molybdenum(2+) ion ({4-hydroxy-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)phosphonic acid hydrate sulfane
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-1.8514778430814034
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.854304600172498
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1935424585190892
> <JCHEM_PKA_STRONGEST_BASIC>
2.905079388232262
> <JCHEM_POLAR_SURFACE_AREA>
168.51999999999998
> <JCHEM_REFRACTIVITY>
109.779
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion molybdopterin cofactor hydrate sulfane
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005227
> <GENERIC_NAME>
Thio-molybdenum cofactor
$$$$