Mrv0541 02241222512D
33 35 0 0 1 0 999 V2000
-8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 C 0 0 1 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
-2.8579 -3.3000 0.0000 C 0 0 0 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
-1.4289 -3.3000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -7.4250 0.0000 N 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 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
6 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
3 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
2 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
26 33 1 0 0 0 0
M CHG 2 19 -1 22 -1
M END
> <DATABASE_ID>
MMDBc0054074
> <DATABASE_NAME>
MIME
> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2
> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1
> <INCHI_KEY>
ZNOVTXRBGFNYRX-STQMWFEESA-L
> <FORMULA>
C20H23N7O6
> <MOLECULAR_WEIGHT>
457.4399
> <EXACT_MASS>
457.170981503
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
45.6903576760991
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate
> <ALOGPS_LOGP>
0.05
> <JCHEM_LOGP>
-2.843842352810261
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.868458257550475
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2189752579192654
> <JCHEM_PKA_STRONGEST_BASIC>
4.637989856477614
> <JCHEM_POLAR_SURFACE_AREA>
204.14
> <JCHEM_REFRACTIVITY>
148.55550000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-5-methyltetrahydrofolate
> <JCHEM_VEBER_RULE>
0
$$$$