Mrv1652305152103202D
55 63 0 0 1 0 999 V2000
2.5976 7.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 6.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 7.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 3.8345 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
1.5732 3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 6.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 3.6467 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
1.8123 2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 6.2039 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
4.6493 2.9046 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
3.8239 1.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 6.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 2.8572 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
3.6369 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 5.3791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6659 3.7294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0904 -0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6156 2.2553 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
3.9764 4.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 4.1274 0.0000 C 0 0 0 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
2.6630 0.7859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4051 4.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9598 4.1562 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
2.9143 -0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 1.5327 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
3.2704 5.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0945 3.7006 0.0000 O 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
3.9930 5.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 3.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -0.9373 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
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
9 8 2 0 0 0 0
10 7 2 0 0 0 0
11 3 1 0 0 0 0
12 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
24 11 2 0 0 0 0
24 12 1 0 0 0 0
24 19 1 0 0 0 0
25 13 2 0 0 0 0
25 14 1 0 0 0 0
25 20 1 0 0 0 0
26 21 1 0 0 0 0
26 23 2 0 0 0 0
27 15 2 0 0 0 0
27 26 1 0 0 0 0
28 16 2 0 0 0 0
29 17 2 0 0 0 0
29 28 1 0 0 0 0
30 19 1 1 0 0 0
31 21 1 6 0 0 0
32 20 1 1 0 0 0
33 18 2 0 0 0 0
33 27 1 0 0 0 0
34 22 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 34 1 0 0 0 0
38 32 1 0 0 0 0
40 22 1 0 0 0 0
40 28 1 0 0 0 0
40 39 1 0 0 0 0
41 30 1 0 0 0 0
41 36 2 0 0 0 0
42 31 1 0 0 0 0
42 35 2 0 0 0 0
43 32 1 0 0 0 0
43 37 2 0 0 0 0
44 29 1 0 0 0 0
44 39 1 0 0 0 0
45 23 1 0 0 0 0
45 33 1 0 0 0 0
40 45 1 1 0 0 0
46 34 1 0 0 0 0
46 38 1 0 0 0 0
46 39 1 0 0 0 0
47 35 1 0 0 0 0
48 36 1 0 0 0 0
49 37 1 0 0 0 0
50 38 2 0 0 0 0
30 51 1 6 0 0 0
31 52 1 1 0 0 0
32 53 1 6 0 0 0
34 54 1 1 0 0 0
39 55 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008499
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C[C@]3(N4C=C(C[C@]5([H])N=C(O)[C@@]([H])(CC6=CC=CC=C6)N=C5O)C5=CC=CC=C45)C4=CC=CC=C4N[C@]3([H])N1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C40H36N6O4/c47-35-30(19-24-11-3-1-4-12-24)41-36(48)31(42-35)21-26-23-45(33-18-10-7-15-27(26)33)40-22-34-37(49)43-32(20-25-13-5-2-6-14-25)38(50)46(34)39(40)44-29-17-9-8-16-28(29)40/h1-18,23,30-32,34,39,44H,19-22H2,(H,41,48)(H,42,47)(H,43,49)/t30-,31+,32-,34+,39-,40+/m1/s1
> <INCHI_KEY>
FETKGWYJMCJTFQ-CLWBWSEQSA-N
> <FORMULA>
C40H36N6O4
> <MOLECULAR_WEIGHT>
664.766
> <EXACT_MASS>
664.279803663
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
71.8980379564783
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-1-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
4.845655801690331
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
2.4457069692141813
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1369982673350947
> <JCHEM_PKA_STRONGEST_BASIC>
5.414437359196682
> <JCHEM_POLAR_SURFACE_AREA>
135.04000000000002
> <JCHEM_REFRACTIVITY>
188.80520000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}indol-1-yl)-6-hydroxy-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
$$$$