Mrv0541 02231220522D
41 43 0 0 0 0 999 V2000
-5.4080 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 2.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1282 2.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 0.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1282 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8443 0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1282 -0.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5519 2.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1287 0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4170 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 -0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 -0.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2906 -1.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 -0.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 0.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0103 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 -1.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 -1.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7432 -2.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4423 -1.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 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
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB002051
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)
> <INCHI_KEY>
ZAOGJXDWOQXFBW-UHFFFAOYSA-N
> <FORMULA>
C24H30N8O9
> <MOLECULAR_WEIGHT>
574.5432
> <EXACT_MASS>
574.213574598
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
57.11399533827695
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}pentanedioic acid
> <ALOGPS_LOGP>
-1.99
> <JCHEM_LOGP>
-4.290524407861601
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.519522535908951
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.406415000414595
> <JCHEM_PKA_STRONGEST_BASIC>
4.661484623798026
> <JCHEM_POLAR_SURFACE_AREA>
273.66999999999996
> <JCHEM_REFRACTIVITY>
149.67440000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}pentanedioic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21661
> <GENERIC_NAME>
Tetrahydrofolyl-[Glu](2)
$$$$