Mrv1652309042000242D
34 37 0 0 1 0 999 V2000
8.2704 -5.4557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 -5.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0788 -5.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2704 -6.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 -4.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -5.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5461 -5.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0752 -4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1077 -6.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2668 -3.7923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -3.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -5.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -6.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8203 -6.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -4.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1692 -6.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2333 -7.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -3.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0637 -6.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0602 -7.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4732 -6.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1857 -6.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0232 -6.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1857 -5.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0318 -6.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7409 -6.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0318 -5.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4535 -6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7445 -5.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3227 -5.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1625 -6.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1513 -7.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8717 -6.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9092 -4.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 6 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 2 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
12 15 1 0 0 0 0
20 21 2 0 0 0 0
3 34 1 1 0 0 0
M END
> <DATABASE_ID>
CDB005116
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=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)/t12-,13?/m1/s1
> <INCHI_KEY>
QYNUQALWYRSVHF-PZORYLMUSA-N
> <FORMULA>
C20H23N7O6
> <MOLECULAR_WEIGHT>
457.4399
> <EXACT_MASS>
457.170981503
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
46.121777568754574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-2.5554683402543046
> <ALOGPS_LOGS>
-2.75
> <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>
190.67999999999998
> <JCHEM_REFRACTIVITY>
134.77110000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005116
> <GENERIC_NAME>
5,10-Methylene-THF
$$$$