Mrv0541 07091309182D
29 32 0 0 0 0 999 V2000
0.0000 0.8250 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
4.1570 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3795 -3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5227 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6042 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 -1.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7083 -2.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9948 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1155 -2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8908 -2.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9722 -3.4198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4835 -2.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2195 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -0.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 3 1 0 0 0 0
13 4 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
21 6 1 0 0 0 0
21 7 1 0 0 0 0
21 16 1 0 0 0 0
21 17 1 0 0 0 0
22 8 1 0 0 0 0
22 20 2 0 0 0 0
23 9 2 0 0 0 0
23 20 1 0 0 0 0
24 11 1 0 0 0 0
24 12 1 0 0 0 0
24 20 1 0 0 0 0
25 10 1 0 0 0 0
25 18 1 0 0 0 0
25 19 1 0 0 0 0
26 13 1 0 0 0 0
26 14 1 0 0 0 0
26 15 1 0 0 0 0
27 18 2 0 0 0 0
28 19 2 0 0 0 0
29 26 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0061107
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1(=O)CCN(CC1)C1=NC=CC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
> <INCHI_KEY>
PXFOIYSPRVISSG-UHFFFAOYSA-N
> <FORMULA>
C21H31N5O3
> <MOLECULAR_WEIGHT>
401.5025
> <EXACT_MASS>
401.242689883
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
44.32154516420781
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
0.6523580123333321
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.261111500259425
> <JCHEM_PKA_STRONGEST_BASIC>
1.8904105956828816
> <JCHEM_POLAR_SURFACE_AREA>
93.28
> <JCHEM_REFRACTIVITY>
110.93549999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-{4-[1-oxo-4-(pyrimidin-2-yl)-1λ⁵-piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
> <JCHEM_VEBER_RULE>
0
$$$$