Mrv1652309112100482D
18 20 0 0 0 0 999 V2000
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
3.4084 -0.3721 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
1.9339 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -1.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -2.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -3.1605 0.0000 Cl 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
4 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245743
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
> <INCHI_KEY>
IRXSLJNXXZKURP-UHFFFAOYSA-N
> <FORMULA>
C15H11ClO2
> <MOLECULAR_WEIGHT>
258.7
> <EXACT_MASS>
258.0447573
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
26.12806798547524
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9H-fluoren-9-yl)methyl chloroformate
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
4.115165734
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.405372574490922
> <JCHEM_PKA_STRONGEST_BASIC>
-7.973786106648353
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
71.13820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.45e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9H-fluoren-9-ylmethyl chloroformate
> <JCHEM_VEBER_RULE>
1
$$$$