Mrv1652309122100572D
23 26 0 0 0 0 999 V2000
2.5399 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 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
0.6538 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -3.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -3.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 -4.5353 0.0000 O 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
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
8 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259948
> <DATABASE_NAME>
hmdb
> <SMILES>
OCC1=CC=C(O1)C1=NN(CC2=CC=CC=C2)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
> <INCHI_KEY>
OQQVFCKUDYMWGV-UHFFFAOYSA-N
> <FORMULA>
C19H16N2O2
> <MOLECULAR_WEIGHT>
304.349
> <EXACT_MASS>
304.121177763
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
33.27585312538366
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[5-(1-benzyl-1H-indazol-3-yl)furan-2-yl]methanol
> <ALOGPS_LOGP>
3.59
> <JCHEM_LOGP>
3.3904305593333337
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692703191171535
> <JCHEM_PKA_STRONGEST_BASIC>
0.2840742273971858
> <JCHEM_POLAR_SURFACE_AREA>
51.19
> <JCHEM_REFRACTIVITY>
99.7502
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.96e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lificiguat
> <JCHEM_VEBER_RULE>
0
$$$$