Mrv0541 02231219122D
34 36 0 0 0 0 999 V2000
11.7507 -12.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4659 -12.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7507 -13.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0358 -12.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1807 -12.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4659 -11.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4659 -14.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0358 -14.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3207 -12.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0358 -11.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1807 -13.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8959 -12.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1807 -11.2883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3207 -13.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6107 -12.9322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6055 -14.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3145 -12.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3145 -11.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0293 -12.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0293 -11.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7445 -12.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7445 -11.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4594 -11.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1744 -11.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4594 -10.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8893 -11.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8876 -10.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6029 -11.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5977 -10.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6011 -12.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3349 -11.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6047 -9.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3216 -8.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8968 -8.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
8 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
7 11 1 0 0 0 0
9 14 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022676
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC2=C(N(C=N)C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)
> <INCHI_KEY>
YCWUVLPMLLBDCU-UHFFFAOYSA-N
> <FORMULA>
C20H24N8O6
> <MOLECULAR_WEIGHT>
472.4546
> <EXACT_MASS>
472.18188054
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
47.05771689075006
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
> <ALOGPS_LOGP>
-1.83
> <JCHEM_LOGP>
-3.7565652768720494
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.944706211888484
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.856143553781271
> <JCHEM_PKA_STRONGEST_BASIC>
6.042592508856188
> <JCHEM_POLAR_SURFACE_AREA>
222.32999999999996
> <JCHEM_REFRACTIVITY>
139.53200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022676
> <GENERIC_NAME>
5-Formiminotetrahydrofolic acid
$$$$