Mrv2104 05272301422D
33 36 0 0 0 0 999 V2000
2.2474 -4.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -4.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -3.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -3.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 -3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -2.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -1.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -3.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 -2.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4110 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4110 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1255 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8399 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2689 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9833 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6978 -1.1270 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.9833 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8399 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1255 0.1105 0.0000 O 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 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
3 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
1 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
11 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
M CHG 2 29 -1 32 -1
M END
> <DATABASE_ID>
NP0339708
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC1=NC2=C(N3CN(CC3CN2)C2=CC=C(C=C2)C(=O)NC(CCC([O-])=O)C([O-])=O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1/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
> <INCHI_KEY>
QYNUQALWYRSVHF-UHFFFAOYNA-L
> <FORMULA>
C20H21N7O6
> <MOLECULAR_WEIGHT>
455.432
> <EXACT_MASS>
455.156428584
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
45.29063238797859
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4-{3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioate
> <JCHEM_LOGP>
-0.41796263533333344
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.103205544900046
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.242509443051415
> <JCHEM_PKA_STRONGEST_BASIC>
0.6887026346662902
> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997
> <JCHEM_REFRACTIVITY>
145.63080000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{3-amino-1-oxo-2H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioate
> <JCHEM_VEBER_RULE>
0
$$$$