1407
Mrv0541 02231215282D
17 17 0 0 1 0 999 V2000
5.2224 1.8794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 2.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -2.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <DATABASE_ID>
FDB008487
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
> <INCHI_KEY>
STJMRWALKKWQGH-UHFFFAOYSA-N
> <FORMULA>
C12H18Cl2N2O
> <MOLECULAR_WEIGHT>
277.19
> <EXACT_MASS>
276.079618622
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.806207507816204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
2.3343827499999996
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
17.838522049375044
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06230490983889
> <JCHEM_PKA_STRONGEST_BASIC>
9.628065086799161
> <JCHEM_POLAR_SURFACE_AREA>
58.28
> <JCHEM_REFRACTIVITY>
73.38409999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
clenbuterol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008487
> <GENERIC_NAME>
Clenbuterol
$$$$