Mrv1652305152100262D
30 34 0 0 1 0 999 V2000
6.7173 -3.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 -5.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6598 -5.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3403 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 -0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3493 -0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 -4.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 -4.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8977 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -4.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 -1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4808 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -2.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3372 -2.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1523 -2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 -2.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 -3.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 -1.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9026 -2.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
16 9 2 0 0 0 0
16 10 1 0 0 0 0
16 15 1 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 14 2 0 0 0 0
20 18 1 0 0 0 0
21 15 1 1 0 0 0
22 21 1 0 0 0 0
23 18 1 0 0 0 0
24 17 1 0 0 0 0
25 19 1 0 0 0 0
25 22 2 0 0 0 0
26 1 1 0 0 0 0
26 21 1 0 0 0 0
26 23 1 0 0 0 0
27 20 1 0 0 0 0
27 22 1 0 0 0 0
27 24 1 0 0 0 0
28 23 2 0 0 0 0
29 24 2 0 0 0 0
21 30 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004478
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC2=CC=CC=C2)N(C)C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3N=C12
> <INCHI_IDENTIFIER>
InChI=1S/C24H19N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-14,21H,15H2,1H3/t21-/m0/s1
> <INCHI_KEY>
YYWUABJYAOCACI-NRFANRHFSA-N
> <FORMULA>
C24H19N3O2
> <MOLECULAR_WEIGHT>
381.435
> <EXACT_MASS>
381.147726864
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
40.84478182279412
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
3.879487074
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.735663033802236
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6030327117030816
> <JCHEM_POLAR_SURFACE_AREA>
52.980000000000004
> <JCHEM_REFRACTIVITY>
113.48980000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10S)-10-benzyl-9-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione
> <JCHEM_VEBER_RULE>
0
$$$$