Mrv1652309201717592D
37 40 0 0 0 0 999 V2000
8.3812 -11.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3812 -11.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0957 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -11.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -11.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0957 -10.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2392 -11.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2392 -11.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5247 -10.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9538 -12.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6681 -11.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6681 -11.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9538 -10.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5247 -9.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2404 -9.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2404 -8.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5259 -8.2489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -8.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -9.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -10.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5259 -7.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2408 -7.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9455 -7.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6450 -7.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3471 -7.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6451 -6.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3471 -8.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0616 -8.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7761 -8.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7762 -7.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0617 -7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4901 -8.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1943 -8.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8942 -8.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1944 -7.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9068 -9.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0734 -9.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 9 1 0 0 0 0
7 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 19 1 0 0 0 0
9 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
25 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023597
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
> <INCHI_KEY>
RWTNPBWLLIMQHL-UHFFFAOYSA-N
> <FORMULA>
C32H39NO4
> <MOLECULAR_WEIGHT>
501.6564
> <EXACT_MASS>
501.287908741
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
57.42211230747313
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid
> <ALOGPS_LOGP>
5.02
> <JCHEM_LOGP>
2.9385009869991623
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.19564234596055
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04043821405387
> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204
> <JCHEM_POLAR_SURFACE_AREA>
80.99999999999999
> <JCHEM_REFRACTIVITY>
147.98460000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023597
> <GENERIC_NAME>
Fexofenadine
$$$$