Mrv1533004201505122D
23 27 0 0 0 0 999 V2000
2.6077 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 0.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 0.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 -0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -0.6840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -1.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1761 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 0.5662 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 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 2 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
3 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
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
2 23 1 0 0 0 0
18 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250954
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C2=CC=CC=C2C(=O)N2CCC3=C4C=CC=CC4=NC3=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3
> <INCHI_KEY>
VXHNSVKJHXSKKM-UHFFFAOYSA-N
> <FORMULA>
C19H15N3O
> <MOLECULAR_WEIGHT>
301.349
> <EXACT_MASS>
301.121512115
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.59273854960277
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
21-methyl-3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,5,7,9,15,17,19-octaen-14-one
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
2.4697235486666664
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.34983098469157
> <JCHEM_POLAR_SURFACE_AREA>
35.91
> <JCHEM_REFRACTIVITY>
104.38099999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
21-methyl-3,13,21-triazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,5,7,9,15,17,19-octaen-14-one
> <JCHEM_VEBER_RULE>
1
$$$$