Mrv1652305152101332D
26 28 0 0 1 0 999 V2000
4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 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
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -1.7684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 2.3479 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
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -1.3268 0.0000 C 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
1.7329 -1.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -0.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -1.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 0.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 7 2 0 0 0 0
12 3 1 6 0 0 0
13 5 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
14 10 2 0 0 0 0
15 6 2 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
17 13 2 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
19 16 1 0 0 0 0
20 10 1 0 0 0 0
20 17 1 0 0 0 0
21 12 1 0 0 0 0
21 19 2 0 0 0 0
22 16 1 0 0 0 0
22 18 2 0 0 0 0
23 18 1 0 0 0 0
24 19 1 0 0 0 0
12 25 1 1 0 0 0
26 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006261
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)N=C(O)C([H])(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16?/m0/s1
> <INCHI_KEY>
IHJVJWQYVQWURS-HKALDPMFSA-N
> <FORMULA>
C19H23N3O2
> <MOLECULAR_WEIGHT>
325.412
> <EXACT_MASS>
325.179026993
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
36.253509144587014
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-3,6-dihydropyrazine-2,5-diol
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
0.7591463667346916
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
0.6581151056591894
> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.491586371717933
> <JCHEM_PKA_STRONGEST_BASIC>
14.951596266683543
> <JCHEM_POLAR_SURFACE_AREA>
80.97
> <JCHEM_REFRACTIVITY>
95.58650000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-3,6-dihydropyrazine-2,5-diol
> <JCHEM_VEBER_RULE>
0
$$$$