Mrv1652306172221382D
35 38 0 0 1 0 999 V2000
-3.4722 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7590 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1867 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 2.5315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3301 0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4735 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9011 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 4.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3301 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 5.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 6.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 3.2459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 4.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 5.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 2.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 3.2459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1880 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4735 1.8414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9011 -0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 4.6749 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6156 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 3.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0445 0.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 1 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
16 15 2 0 0 0 0
17 10 1 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
21 20 2 0 0 0 0
22 7 1 0 0 0 0
22 16 1 0 0 0 0
13 23 1 1 0 0 0
23 17 1 0 0 0 0
24 16 1 0 0 0 0
24 20 1 0 0 0 0
25 18 2 0 0 0 0
25 20 1 0 0 0 0
26 8 1 0 0 0 0
26 9 1 0 0 0 0
26 11 1 0 0 0 0
27 9 1 0 0 0 0
27 12 1 0 0 0 0
27 15 1 0 0 0 0
28 14 2 0 0 0 0
29 14 1 0 0 0 0
30 17 2 0 0 0 0
31 18 1 0 0 0 0
32 19 2 0 0 0 0
33 19 1 0 0 0 0
12 34 1 1 0 0 0
13 35 1 1 0 0 0
M CHG 2 29 -1 31 -1
M END
> <DATABASE_ID>
MMDBc0054976
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(C=C1)N1CN2C3=C(NC[C@]2([H])C1)NC(=N)N=C3[O-])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1
> <INCHI_KEY>
QYNUQALWYRSVHF-OLZOCXBDSA-L
> <FORMULA>
C20H21N7O6
> <MOLECULAR_WEIGHT>
455.432
> <EXACT_MASS>
455.156428584
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
45.02931468055887
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-({4-[(6aR)-3-imino-1-oxido-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)-4-carboxybutanoate
> <JCHEM_LOGP>
-2.5554683402543046
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.8086133308206467
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005887206521458
> <JCHEM_PKA_STRONGEST_BASIC>
5.611442082182131
> <JCHEM_POLAR_SURFACE_AREA>
196.33999999999997
> <JCHEM_REFRACTIVITY>
156.15850000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-({4-[(6aR)-3-imino-1-oxido-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)-4-carboxybutanoate
> <JCHEM_VEBER_RULE>
0
$$$$