Mrv1652305152106102D
36 39 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
7 4 1 0 0 0 0
7 6 2 0 0 0 0
8 2 1 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
10 9 2 0 0 0 0
11 3 2 0 0 0 0
13 12 1 0 0 0 0
14 8 2 0 0 0 0
14 11 1 0 0 0 0
16 12 2 0 0 0 0
16 15 1 0 0 0 0
17 13 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
20 7 1 0 0 0 0
21 8 1 0 0 0 0
22 13 2 0 0 0 0
23 19 2 0 0 0 0
24 9 1 0 0 0 0
15 24 1 6 0 0 0
25 14 1 0 0 0 0
25 20 2 0 0 0 0
26 20 1 0 0 0 0
26 21 2 0 0 0 0
27 10 1 0 0 0 0
28 11 1 0 0 0 0
29 16 1 0 0 0 0
17 30 1 6 0 0 0
18 31 1 1 0 0 0
32 19 1 0 0 0 0
33 21 1 0 0 0 0
15 34 1 1 0 0 0
17 35 1 1 0 0 0
18 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012698
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C(=N)C(C(O)=N)=C(O)[C@]([H])(NC2=C(O)C=CC(=C2)C2=NC3=C(C=CC=C3O)C(O)=N2)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O7/c22-13-12(19(23)32)16(29)15(18(31)17(13)30)24-9-6-7(4-5-10(9)27)20-25-14-8(21(33)26-20)2-1-3-11(14)28/h1-6,15,17-18,22,24,27-31H,(H2,23,32)(H,25,26,33)/t15-,17+,18+/m0/s1
> <INCHI_KEY>
CSYYLLBGIIYORZ-CGTJXYLNSA-N
> <FORMULA>
C21H19N5O7
> <MOLECULAR_WEIGHT>
453.411
> <EXACT_MASS>
453.128447972
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
44.39051237849415
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,5R)-3-{[5-(4,8-dihydroxyquinazolin-2-yl)-2-hydroxyphenyl]amino}-2,4,5-trihydroxy-6-iminocyclohex-1-ene-1-carboximidic acid
> <ALOGPS_LOGP>
1.24
> <JCHEM_LOGP>
-4.147142301121806
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.286031246677777
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5624394542500477
> <JCHEM_PKA_STRONGEST_BASIC>
14.626911680508941
> <JCHEM_POLAR_SURFACE_AREA>
227.11999999999998
> <JCHEM_REFRACTIVITY>
148.9996000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-3-{[5-(4,8-dihydroxyquinazolin-2-yl)-2-hydroxyphenyl]amino}-2,4,5-trihydroxy-6-iminocyclohex-1-ene-1-carboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$