Mrv0541 05031419592D
28 31 0 0 1 0 999 V2000
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
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -1.2538 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
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
3.8989 -2.2100 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
5.5128 -1.8669 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
1.9233 1.9354 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
1.4358 -0.5422 0.0000 C 0 0 1 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
6.3198 -1.6954 0.0000 O 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
0.6288 -0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
13 11 2 0 0 0 0
14 7 2 0 0 0 0
14 8 1 0 0 0 0
15 3 2 0 0 0 0
15 13 1 0 0 0 0
16 4 2 0 0 0 0
16 15 1 0 0 0 0
17 9 1 6 0 0 0
18 10 1 6 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 11 1 0 0 0 0
21 16 1 0 0 0 0
22 17 1 0 0 0 0
22 20 2 0 0 0 0
23 18 1 0 0 0 0
23 19 2 0 0 0 0
24 14 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
17 27 1 1 0 0 0
18 28 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018561
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
> <INCHI_KEY>
ZJDMXAAEAVGGSK-ROUUACIJSA-N
> <FORMULA>
C20H19N3O3
> <MOLECULAR_WEIGHT>
349.3832
> <EXACT_MASS>
349.142641489
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.561283365885316
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3,6-dihydropyrazine-2,5-diol
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
3.2594083378619407
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.2551811746198736
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.449224120965689
> <JCHEM_PKA_STRONGEST_BASIC>
3.7367561199729673
> <JCHEM_POLAR_SURFACE_AREA>
101.2
> <JCHEM_REFRACTIVITY>
97.94360000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3,6-dihydropyrazine-2,5-diol
> <JCHEM_VEBER_RULE>
0
$$$$