Mrv1652305152110512D
34 38 0 0 1 0 999 V2000
4.1864 2.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -2.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 0.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5592 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 0.0391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0137 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 0.7859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2656 -2.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -2.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 0.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 0.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 -1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -0.7077 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 10 2 0 0 0 0
17 9 2 0 0 0 0
17 15 1 0 0 0 0
18 11 1 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
22 2 1 0 0 0 0
22 3 1 0 0 0 0
22 5 1 0 0 0 0
23 11 1 0 0 0 0
23 15 1 0 0 0 0
23 21 1 0 0 0 0
23 22 1 6 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 16 1 0 0 0 0
26 19 2 0 0 0 0
27 18 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
28 17 1 0 0 0 0
28 21 1 0 0 0 0
29 19 1 0 0 0 0
30 20 2 0 0 0 0
31 4 1 0 0 0 0
31 28 1 0 0 0 0
32 10 1 0 0 0 0
18 33 1 1 0 0 0
21 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018694
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C1=CN=CN1)=C1/N=C(O)[C@]2([H])C[C@]3(C4=CC=CC=C4N(OC)[C@@]3([H])N2C1=O)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+/t18-,21+,23+/m0/s1
> <INCHI_KEY>
UGXLTDJSORIITQ-QTJDKHMESA-N
> <FORMULA>
C23H25N5O3
> <MOLECULAR_WEIGHT>
419.485
> <EXACT_MASS>
419.195739685
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
44.05350483593959
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4E,7S,9R)-6-hydroxy-4-[(1H-imidazol-5-yl)methylidene]-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
1.8762829353648887
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.563885398271836
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.116888624957351
> <JCHEM_PKA_STRONGEST_BASIC>
7.573561647119168
> <JCHEM_POLAR_SURFACE_AREA>
94.05
> <JCHEM_REFRACTIVITY>
127.10329999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4E,7S,9R)-6-hydroxy-4-(3H-imidazol-4-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one
> <JCHEM_VEBER_RULE>
0
$$$$