938
Mrv0541 02231215072D
30 31 0 0 1 0 999 V2000
7.8089 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -6.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -5.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -2.1409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 5.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 5.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 6.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
3 24 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB00938
> <DATABASE_NAME>
drugbank
> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
> <INCHI_KEY>
InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
50.59519997365934
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_EXACT_MASS>
415.272258677
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C25H37NO4
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
3.6146962067229897
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MASS>
415.5656
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.18049423738092
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962
> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622396
> <JCHEM_POLAR_SURFACE_AREA>
81.95
> <JCHEM_REFRACTIVITY>
122.39040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.26e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
salmeterol
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00938
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Salmeterol
> <SYNONYMS>
Salmeterolum
> <BRANDS>
Aeromax Diskus; Arial; Salmetedur; Serevent
$$$$