Mrv1652305142123252D
38 43 0 0 1 0 999 V2000
2.0458 8.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 7.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 9.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 3.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3599 2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2046 3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 7.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 8.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7358 2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 7.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 4.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 8.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5390 7.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8495 5.3827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8134 2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 2.5556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9150 6.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 3.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3807 4.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3184 6.7326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 5.6534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8012 3.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 2.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1356 6.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2530 5.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 4.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 7.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 4.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 1.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 4.2154 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
5 4 2 0 0 0 0
7 6 1 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
16 8 2 0 0 0 0
16 9 1 0 0 0 0
16 14 1 0 0 0 0
17 10 2 0 0 0 0
18 14 1 6 0 0 0
19 15 1 6 0 0 0
20 11 2 0 0 0 0
20 17 1 0 0 0 0
21 12 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 21 1 0 0 0 0
26 15 1 6 0 0 0
26 17 1 0 0 0 0
26 25 1 0 0 0 0
27 18 1 0 0 0 0
27 23 2 0 0 0 0
28 19 1 0 0 0 0
28 22 2 0 0 0 0
29 13 1 0 0 0 0
29 21 1 0 0 0 0
29 25 1 0 0 0 0
30 20 1 0 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 22 1 0 0 0 0
32 23 1 0 0 0 0
33 24 2 0 0 0 0
26 34 1 1 0 0 0
18 35 1 1 0 0 0
19 36 1 1 0 0 0
21 37 1 6 0 0 0
25 38 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003340
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCCN1[C@@]1([H])N(C2=O)C2=CC=CC=C2[C@]1(O)C[C@]1([H])N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O4/c31-22-18(14-16-8-2-1-3-9-16)27-23(32)19(28-22)15-26(34)17-10-4-5-11-20(17)30-24(33)21-12-6-7-13-29(21)25(26)30/h1-5,8-11,18-19,21,25,34H,6-7,12-15H2,(H,27,32)(H,28,31)/t18-,19-,21-,25-,26+/m0/s1
> <INCHI_KEY>
KIHWARSSTBXZDE-MYKUUNQBSA-N
> <FORMULA>
C26H28N4O4
> <MOLECULAR_WEIGHT>
460.534
> <EXACT_MASS>
460.211055398
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
49.1925568639128
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one
> <ALOGPS_LOGP>
1.51
> <JCHEM_LOGP>
-0.09164722967900663
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
2.1259930968783904
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8429370196886046
> <JCHEM_PKA_STRONGEST_BASIC>
5.614835659877017
> <JCHEM_POLAR_SURFACE_AREA>
108.96000000000002
> <JCHEM_REFRACTIVITY>
124.93349999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one
> <JCHEM_VEBER_RULE>
0
$$$$