Mrv1652306092306002D
24 28 0 0 0 0 999 V2000
-3.7637 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 0.2566 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4135 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -0.8348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 2.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 1.0361 0.0000 C 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
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
8 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
6 16 1 0 0 0 0
16 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
15 20 1 0 0 0 0
5 21 1 0 0 0 0
21 22 1 0 0 0 0
17 22 1 0 0 0 0
22 23 2 0 0 0 0
21 24 2 0 0 0 0
2 24 1 0 0 0 0
M CHG 1 2 1
M END
> <DATABASE_ID>
NP0331680
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[N+]1=CC=C2C(=C1)C(=O)C1=NC=CC3=C1C2=NC1=CC(Br)=CC=C31
> <INCHI_IDENTIFIER>
InChI=1S/C19H11BrN3O/c1-23-7-5-13-14(9-23)19(24)18-16-12(4-6-21-18)11-3-2-10(20)8-15(11)22-17(13)16/h2-9H,1H3/q+1
> <INCHI_KEY>
IGZMLNMCEMZZCL-UHFFFAOYSA-N
> <FORMULA>
C19H11BrN3O
> <MOLECULAR_WEIGHT>
377.22
> <EXACT_MASS>
376.008001
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
36.01536403629608
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
17-bromo-5-methyl-8-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-5-ium
> <JCHEM_LOGP>
-0.5845501258050789
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.306910001336117
> <JCHEM_PKA_STRONGEST_BASIC>
1.660700112504615
> <JCHEM_POLAR_SURFACE_AREA>
46.730000000000004
> <JCHEM_REFRACTIVITY>
94.80359999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
17-bromo-5-methyl-8-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-5-ium
> <JCHEM_VEBER_RULE>
0
$$$$