PHC
Mrv0541 02231217382D
13 13 0 0 0 0 999 V2000
0.6870 0.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 2.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 0.0771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4015 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 0.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 -1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 0.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 3 2 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
5 13 1 6 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
DB04379
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@](C)(N(C)C=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
> <INCHI_KEY>
InChIKey=YYPINKULTUCCJA-VIFPVBQESA-N
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.988496928206228
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
163.099714043
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C10H13NO
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-methyl-N-[(1S)-1-phenylethyl]formamide
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
1.5094132373333329
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MASS>
163.2163
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5843930859782444
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
48.800200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-[(1S)-1-phenylethyl]formamide
> <JCHEM_VEBER_RULE>
1
> <DRUGBANK_ID>
DB04379
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
N-Methyl-N-(Methylbenzyl)Formamide
$$$$