Mrv1652305152107552D
35 39 0 0 1 0 999 V2000
-1.3129 4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 3.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6265 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 2.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3570 1.4924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 2.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 2.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9280 1.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 0.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 2.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 3.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6515 1.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9280 3.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 0.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 2 0 0 0 0
8 7 1 0 0 0 0
10 9 2 0 0 0 0
12 11 2 0 0 0 0
13 7 1 0 0 0 0
15 11 1 0 0 0 0
16 9 1 0 0 0 0
17 14 1 6 0 0 0
18 8 1 0 0 0 0
19 10 1 0 0 0 0
19 15 2 0 0 0 0
20 15 1 0 0 0 0
20 16 2 0 0 0 0
21 18 1 0 0 0 0
22 17 1 0 0 0 0
24 2 1 0 0 0 0
24 3 1 0 0 0 0
24 6 1 0 0 0 0
25 4 1 0 0 0 0
25 5 1 0 0 0 0
25 12 1 0 0 0 0
26 14 1 1 0 0 0
26 16 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 6 0 0 0
27 17 1 0 0 0 0
27 21 2 0 0 0 0
28 20 1 0 0 0 0
28 23 2 0 0 0 0
29 13 1 0 0 0 0
29 18 1 0 0 0 0
29 22 1 0 0 0 0
30 21 1 0 0 0 0
31 22 2 0 0 0 0
32 23 1 0 0 0 0
33 19 1 0 0 0 0
33 25 1 0 0 0 0
17 34 1 1 0 0 0
18 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015020
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(C[C@@]1(C(O)=NC3=C1C=CC1=C3C=CC(C)(C)O1)C(C)(C)C=C)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/t17-,18-,26+/m0/s1
> <INCHI_KEY>
KNFZHRYXLWKRSU-QSAFDGGLSA-N
> <FORMULA>
C26H31N3O4
> <MOLECULAR_WEIGHT>
449.551
> <EXACT_MASS>
449.23145649
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
48.6124259567343
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,8aS)-1-hydroxy-3-{[(3R)-2-hydroxy-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-3H,7H-chromeno[5,6-b]pyrrol-3-yl]methyl}-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
4.160237271999999
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.74223983440922
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063842544055295
> <JCHEM_PKA_STRONGEST_BASIC>
1.1333908968547233
> <JCHEM_POLAR_SURFACE_AREA>
94.72
> <JCHEM_REFRACTIVITY>
128.40409999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-1-hydroxy-3-{[(3R)-2-hydroxy-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)chromeno[5,6-b]pyrrol-3-yl]methyl}-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one
> <JCHEM_VEBER_RULE>
0
$$$$