Mrv1652309092223142D
17 19 0 0 0 0 999 V2000
4.7252 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -1.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
9 17 1 0 0 0 0
12 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341352
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)=NC1=CC=CC2=C1CC1=CC=CC=C21
> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)
> <INCHI_KEY>
POECHIXSIXBYKI-UHFFFAOYSA-N
> <FORMULA>
C15H13NO
> <MOLECULAR_WEIGHT>
223.275
> <EXACT_MASS>
223.099714043
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
25.271002351069697
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(9H-fluoren-1-yl)ethanimidic acid
> <JCHEM_LOGP>
3.7041864266666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.81344437910214
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.065002824206384
> <JCHEM_PKA_STRONGEST_BASIC>
1.0626306109683756
> <JCHEM_POLAR_SURFACE_AREA>
32.59
> <JCHEM_REFRACTIVITY>
70.4915
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N-(9H-fluoren-1-yl)ethanimidic acid
> <JCHEM_VEBER_RULE>
1
$$$$