Mrv1652305152106282D
35 40 0 0 1 0 999 V2000
5.6993 4.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9649 -0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 2.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3093 2.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 3.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5674 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 3.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1879 3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1228 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3637 3.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3027 2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 0.2701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2987 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9191 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2916 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8262 1.7351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6504 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7612 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8541 0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 1.2483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4857 2.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5345 2.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0950 2.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8152 0.9473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0299 0.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3817 1.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3166 -0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2336 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1408 -0.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2058 1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 0.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
8 6 2 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
15 2 1 6 0 0 0
16 10 2 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
18 16 1 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 14 1 0 0 0 0
21 20 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
25 3 1 0 0 0 0
25 4 1 0 0 0 0
25 5 1 0 0 0 0
26 14 1 0 0 0 0
26 17 1 0 0 0 0
26 24 1 0 0 0 0
26 25 1 1 0 0 0
27 18 1 0 0 0 0
27 21 2 0 0 0 0
28 19 1 0 0 0 0
28 24 1 0 0 0 0
29 15 1 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
30 20 1 0 0 0 0
30 22 1 0 0 0 0
30 24 1 0 0 0 0
31 22 2 0 0 0 0
32 23 2 0 0 0 0
15 33 1 1 0 0 0
20 34 1 6 0 0 0
24 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0013087
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)[C@@]([H])(C)N1C(=O)C3=CC=CC=C3N=C21)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C26H26N4O2/c1-5-25(3,4)26-14-20-21-27-18-12-8-6-10-16(18)23(32)29(21)15(2)22(31)30(20)24(26)28-19-13-9-7-11-17(19)26/h5-13,15,20,24,28H,1,14H2,2-4H3/t15-,20+,24+,26-/m1/s1
> <INCHI_KEY>
DNOJISVGBFLJOQ-BXVKCURFSA-N
> <FORMULA>
C26H26N4O2
> <MOLECULAR_WEIGHT>
426.52
> <EXACT_MASS>
426.205576093
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
45.859801979971806
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,12R,15S,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
> <ALOGPS_LOGP>
3.75
> <JCHEM_LOGP>
3.679480875666667
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.066891284483535
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17203571624663
> <JCHEM_PKA_STRONGEST_BASIC>
2.512403735493827
> <JCHEM_POLAR_SURFACE_AREA>
65.01
> <JCHEM_REFRACTIVITY>
125.4048
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,15S,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
> <JCHEM_VEBER_RULE>
0
$$$$