Mrv1652305152104512D
33 37 0 0 1 0 999 V2000
3.7851 4.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 2.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 2.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 3.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9672 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 2.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8612 -0.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 4.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 0.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
14 10 1 0 0 0 0
14 12 2 0 0 0 0
15 8 2 0 0 0 0
16 9 2 0 0 0 0
16 15 1 0 0 0 0
17 10 2 0 0 0 0
18 11 2 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 5 1 0 0 0 0
22 11 1 0 0 0 0
22 15 1 0 0 0 0
22 21 1 1 0 0 0
23 22 1 0 0 0 0
24 12 1 0 0 0 0
24 13 2 0 0 0 0
25 13 1 0 0 0 0
25 14 1 0 0 0 0
26 19 2 0 0 0 0
23 26 1 1 0 0 0
27 17 1 0 0 0 0
27 20 1 0 0 0 0
27 23 1 0 0 0 0
28 16 1 0 0 0 0
28 23 1 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 20 2 0 0 0 0
32 4 1 0 0 0 0
32 28 1 0 0 0 0
33 10 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0010781
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C1=CN=CN1)=C1/N2C(=O)C(O)=C[C@@]3(C4=CC=CC=C4N(OC)[C@]23N=C1O)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m1/s1
> <INCHI_KEY>
JTJJJLSLKZFEPJ-WSHSOXHMSA-N
> <FORMULA>
C23H23N5O4
> <MOLECULAR_WEIGHT>
433.468
> <EXACT_MASS>
433.175004241
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
44.259708995285884
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,9S,14E)-11,15-dihydroxy-14-[(1H-imidazol-5-yl)methylidene]-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-one
> <ALOGPS_LOGP>
2.18
> <JCHEM_LOGP>
1.985550773240834
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.865423602038854
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.581637122823945
> <JCHEM_PKA_STRONGEST_BASIC>
6.6683539967089605
> <JCHEM_POLAR_SURFACE_AREA>
114.28000000000002
> <JCHEM_REFRACTIVITY>
131.0216
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,14E)-11,15-dihydroxy-14-(3H-imidazol-4-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10,15-pentaen-12-one
> <JCHEM_VEBER_RULE>
0
$$$$