Mrv1652309042000392D
28 31 0 0 0 0 999 V2000
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -2.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 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 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
10 4 1 0 0 0 0
10 5 1 0 0 0 0
11 9 2 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
13 6 1 0 0 0 0
13 8 1 0 0 0 0
14 6 1 0 0 0 0
14 9 1 0 0 0 0
15 7 2 0 0 0 0
15 9 1 0 0 0 0
16 7 1 0 0 0 0
17 10 1 0 0 0 0
18 10 1 0 0 0 0
21 1 1 0 0 0 0
22 2 1 0 0 0 0
22 8 1 0 0 0 0
23 5 1 0 0 0 0
24 19 1 0 0 0 0
24 20 2 0 0 0 0
24 21 1 0 0 0 0
24 23 1 0 0 0 0
2 25 1 1 0 0 0
4 26 1 1 0 0 0
5 27 1 1 0 0 0
8 28 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001401
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])NC3=C(NC(=N)N=C3O)N[C@]1([H])O2
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1
> <INCHI_KEY>
CZAKJJUNKNPTTO-AJFJRRQVSA-N
> <FORMULA>
C10H14N5O8P
> <MOLECULAR_WEIGHT>
363.2206
> <EXACT_MASS>
363.057998961
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.905945201646507
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aR,5aR,11aR,12aS)-2,10,12,12-tetrahydroxy-8-imino-4,4a,5a,6,7,8,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2lambda5-phosphatetracen-2-one
> <ALOGPS_LOGP>
-1.97
> <JCHEM_LOGP>
-3.2132054315971716
> <ALOGPS_LOGS>
-1.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.32903949674661
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8044973819288246
> <JCHEM_PKA_STRONGEST_BASIC>
3.963713204456798
> <JCHEM_POLAR_SURFACE_AREA>
197.97999999999996
> <JCHEM_REFRACTIVITY>
93.0351
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5aR,11aR,12aS)-2,10,12,12-tetrahydroxy-8-imino-4,4a,5a,6,7,11,11a,12a-octahydro-1,3,5-trioxa-6,7,9,11-tetraaza-2lambda5-phosphatetracen-2-one
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20601
> <GENERIC_NAME>
Cyclic pyranopterin monophosphate
$$$$