Mrv0541 07301213452D
29 30 0 0 0 0 999 V2000
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 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
-5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 2.4750 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
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 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
-11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
13 3 2 0 0 0 0
13 4 1 0 0 0 0
13 11 1 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
15 7 2 0 0 0 0
15 8 1 0 0 0 0
16 9 2 0 0 0 0
16 10 1 0 0 0 0
17 12 1 0 0 0 0
18 11 1 0 0 0 0
19 14 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
23 15 1 0 0 0 0
23 20 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
24 17 1 0 0 0 0
25 17 2 0 0 0 0
26 18 2 0 0 0 0
27 19 2 0 0 0 0
28 12 1 0 0 0 0
28 18 1 0 0 0 0
29 16 1 0 0 0 0
29 19 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031657
> <DATABASE_NAME>
MIME
> <SMILES>
CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
> <INCHI_KEY>
XASIMHXSUQUHLV-UHFFFAOYSA-N
> <FORMULA>
C20H22N4O5
> <MOLECULAR_WEIGHT>
398.4125
> <EXACT_MASS>
398.159019834
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
41.93437092646666
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate
> <ALOGPS_LOGP>
1.88
> <JCHEM_LOGP>
1.510709413666667
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.543584979653467
> <JCHEM_PKA_STRONGEST_BASIC>
8.53748808272387
> <JCHEM_POLAR_SURFACE_AREA>
134.81
> <JCHEM_REFRACTIVITY>
117.77159999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
camostat
> <JCHEM_VEBER_RULE>
0
$$$$