Mrv1652309112119072D
23 25 0 0 0 0 999 V2000
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
9 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
16 21 1 0 0 0 0
19 22 1 0 0 0 0
3 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256590
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC1=NN(C=C1C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23)
> <INCHI_KEY>
YAMFWQIVVMITPG-UHFFFAOYSA-N
> <FORMULA>
C17H12ClFN2O2
> <MOLECULAR_WEIGHT>
330.74
> <EXACT_MASS>
330.0571335
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
32.58513419718628
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid
> <ALOGPS_LOGP>
4.28
> <JCHEM_LOGP>
4.476634912
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1123685112052835
> <JCHEM_PKA_STRONGEST_BASIC>
1.2883893868264433
> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005
> <JCHEM_REFRACTIVITY>
85.51270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pirazolac
> <JCHEM_VEBER_RULE>
0
$$$$