Mrv1652309112102262D
23 26 0 0 0 0 999 V2000
5.5913 2.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6775 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2205 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 1.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 1.6387 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
3.9604 0.2410 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
2.6014 -0.2006 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
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 1.9817 0.0000 O 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
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 N 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
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
0.2046 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 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
8 13 1 0 0 0 0
13 14 2 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
16 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
15 22 1 0 0 0 0
19 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247435
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C2=C(C3=C1C(O)=CC=C3)C(=O)C(CN1C=CN=C1C)CC2
> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3
> <INCHI_KEY>
XVDKMEPUFIAQFH-UHFFFAOYSA-N
> <FORMULA>
C18H19N3O2
> <MOLECULAR_WEIGHT>
309.369
> <EXACT_MASS>
309.147726864
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
34.04311552654998
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
> <ALOGPS_LOGP>
2.03
> <JCHEM_LOGP>
1.9336073236451607
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.83473558531255
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.092646453314421
> <JCHEM_PKA_STRONGEST_BASIC>
7.336491166041968
> <JCHEM_POLAR_SURFACE_AREA>
60.05
> <JCHEM_REFRACTIVITY>
88.7604
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
> <JCHEM_VEBER_RULE>
0
$$$$