490
Mrv0541 02271201082D
29 32 0 0 0 0 999 V2000
9.0752 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0752 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0752 -0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7751 1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7252 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2102 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2102 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9948 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9948 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3127 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3127 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4877 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4877 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2502 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8377 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5376 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7093 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 25 2 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 12 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
12 29 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0061108
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)C1=NC=CC=N1)C(=O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O3/c27-17-4-5-21(14-17)15-18(28)26(19(29)16-21)9-2-1-8-24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,6-7,17,27H,1-2,4-5,8-16H2
> <INCHI_KEY>
RQGHABOPJRYOEZ-UHFFFAOYSA-N
> <FORMULA>
C21H31N5O3
> <MOLECULAR_WEIGHT>
401.5025
> <EXACT_MASS>
401.242689883
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
45.15165211557087
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
> <ALOGPS_LOGP>
1.20
> <JCHEM_LOGP>
0.390014668666666
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.382107426535367
> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412869022
> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002
> <JCHEM_REFRACTIVITY>
110.56009999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
> <JCHEM_VEBER_RULE>
0
$$$$