Mrv1652309112113532D
24 26 0 0 0 0 999 V2000
0.0407 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -1.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 0.6611 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
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
8 12 1 0 0 0 0
7 13 1 0 0 0 0
6 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
2 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
19 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253445
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(CC2=CC(OCC(O)=O)=C(Cl)C(Cl)=C2C1=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
> <INCHI_KEY>
PRKWVSHZYDOZLP-UHFFFAOYSA-N
> <FORMULA>
C18H14Cl2O4
> <MOLECULAR_WEIGHT>
365.21
> <EXACT_MASS>
364.0269143
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
35.63493888508691
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
> <ALOGPS_LOGP>
4.48
> <JCHEM_LOGP>
4.597761951666666
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0622137337697453
> <JCHEM_PKA_STRONGEST_BASIC>
-4.964667075168438
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
91.05360000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.55e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
indacrinone
> <JCHEM_VEBER_RULE>
0
$$$$