Mrv1533004171523392D
21 24 0 0 0 0 999 V2000
1.4650 -3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -3.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -3.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -1.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 -0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -1.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2276 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8467 -2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9023 -3.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -2.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 -3.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -3.2069 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 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
9 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
8 19 2 0 0 0 0
19 20 1 0 0 0 0
6 20 2 0 0 0 0
20 21 1 0 0 0 0
3 21 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247602
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3
> <INCHI_KEY>
BKRMCDAOAQWNTG-UHFFFAOYSA-N
> <FORMULA>
C18H16N2O
> <MOLECULAR_WEIGHT>
276.339
> <EXACT_MASS>
276.126263143
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
31.40136942849198
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
> <ALOGPS_LOGP>
4.42
> <JCHEM_LOGP>
3.731861532000001
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.118742707706463
> <JCHEM_PKA_STRONGEST_BASIC>
5.884887677744375
> <JCHEM_POLAR_SURFACE_AREA>
37.91
> <JCHEM_REFRACTIVITY>
84.3111
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-methoxyellipticine
> <JCHEM_VEBER_RULE>
1
$$$$