Mrv1652305152110322D
36 42 0 0 1 0 999 V2000
6.2059 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5988 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5301 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3157 -2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -0.7747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8812 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 -0.2688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6479 -1.4992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5637 -1.0819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5032 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -0.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -1.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 1.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1658 -0.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -2.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -0.5931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
10 6 1 0 0 0 0
12 7 1 0 0 0 0
13 11 2 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 14 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
21 20 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
24 11 1 0 0 0 0
25 3 1 0 0 0 0
25 4 1 0 0 0 0
25 19 1 0 0 0 0
26 10 1 0 0 0 0
26 14 1 0 0 0 0
26 23 1 0 0 0 0
27 15 1 1 0 0 0
27 16 1 0 0 0 0
27 19 1 0 0 0 0
28 15 1 6 0 0 0
28 17 1 0 0 0 0
28 22 1 0 0 0 0
28 25 1 0 0 0 0
29 20 1 0 0 0 0
29 22 2 0 0 0 0
30 5 1 0 0 0 0
30 23 1 0 0 0 0
30 27 1 0 0 0 0
31 12 1 0 0 0 0
31 16 1 0 0 0 0
26 31 1 1 0 0 0
32 22 1 0 0 0 0
33 23 2 0 0 0 0
34 13 1 0 0 0 0
34 21 1 0 0 0 0
35 18 1 0 0 0 0
35 24 1 0 0 0 0
19 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018331
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C[C@]34CCCCN3C[C@@]1(C[C@@]1(C(O)=NC3=C1C=CC1=C3OC=CC(C)(C)O1)C2(C)C)N(C)C4=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19-,26-,27+,28+/m0/s1
> <INCHI_KEY>
KYKUTNUWXQVSSU-ZALBMCOMSA-N
> <FORMULA>
C28H35N3O4
> <MOLECULAR_WEIGHT>
477.605
> <EXACT_MASS>
477.262756619
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
52.966238824404435
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'S,8R,8'S,10'S)-9-hydroxy-4,4,11',11',14'-pentamethyl-4H-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-15'-one
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
1.5357674204757714
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.258701495095449
> <JCHEM_PKA_STRONGEST_BASIC>
6.574329110776188
> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001
> <JCHEM_REFRACTIVITY>
134.3106
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,8R,8'S,10'S)-9-hydroxy-4,4,11',11',14'-pentamethyl-3',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,12'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-15'-one
> <JCHEM_VEBER_RULE>
0
$$$$