Mrv1572004221604402D
22 25 0 0 0 0 999 V2000
8.9947 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 1 2 0 0 0 0
5 1 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
13 2 1 0 0 0 0
13 10 2 0 0 0 0
13 11 1 0 0 0 0
14 3 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
17 4 1 0 0 0 0
17 16 2 0 0 0 0
18 5 2 0 0 0 0
18 16 1 0 0 0 0
19 6 1 0 0 0 0
19 7 1 0 0 0 0
19 11 1 0 0 0 0
20 8 1 0 0 0 0
20 9 1 0 0 0 0
20 16 1 0 0 0 0
21 12 1 0 0 0 0
21 14 1 0 0 0 0
22 12 1 0 0 0 0
22 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256595
> <DATABASE_NAME>
hmdb
> <SMILES>
C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
> <INCHI_KEY>
OQDPVLVUJFGPGQ-UHFFFAOYSA-N
> <FORMULA>
C16H18N4O2
> <MOLECULAR_WEIGHT>
298.346
> <EXACT_MASS>
298.142975836
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
31.87011877536948
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
2.031391500666667
> <ALOGPS_LOGS>
-2.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.532161442588126
> <JCHEM_POLAR_SURFACE_AREA>
50.72000000000001
> <JCHEM_REFRACTIVITY>
83.5265
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.57e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trivastal
> <JCHEM_VEBER_RULE>
0
$$$$