Mrv1652305152108242D
46 50 0 0 1 0 999 V2000
3.2608 -7.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1042 -0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -6.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7393 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -4.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -6.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 -5.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 -4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -4.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -6.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -6.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 -6.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -5.6627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8899 -2.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1540 -4.6350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7541 -3.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9765 -6.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 -5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -4.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -3.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -5.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -5.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -3.1873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -4.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -4.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6148 -7.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -6.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 -4.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 -2.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -7.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -6.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -2.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 -5.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 -2.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
7 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
20 1 1 1 0 0 0
21 10 2 0 0 0 0
21 11 1 0 0 0 0
21 18 1 0 0 0 0
22 12 2 0 0 0 0
22 13 1 0 0 0 0
22 19 1 0 0 0 0
23 18 1 1 0 0 0
24 19 1 1 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 20 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
32 20 1 0 0 0 0
32 28 2 0 0 0 0
33 23 1 0 0 0 0
33 27 2 0 0 0 0
34 24 1 0 0 0 0
34 29 2 0 0 0 0
35 16 1 0 0 0 0
35 25 1 0 0 0 0
35 31 1 0 0 0 0
36 17 1 0 0 0 0
36 26 1 0 0 0 0
36 30 1 0 0 0 0
27 37 1 4 0 0 0
28 38 1 4 0 0 0
29 39 1 4 0 0 0
40 30 2 0 0 0 0
41 31 2 0 0 0 0
20 42 1 6 0 0 0
23 43 1 6 0 0 0
24 44 1 6 0 0 0
25 45 1 6 0 0 0
26 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0015625
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(C)N=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C31H37N5O5/c1-20-27(37)33-23(18-21-10-4-2-5-11-21)30(40)36-17-9-15-26(36)29(39)34-24(19-22-12-6-3-7-13-22)31(41)35-16-8-14-25(35)28(38)32-20/h2-7,10-13,20,23-26H,8-9,14-19H2,1H3,(H,32,38)(H,33,37)(H,34,39)/t20-,23-,24-,25-,26-/m0/s1
> <INCHI_KEY>
WEORCYBDFCLEEX-REVLRCOSSA-N
> <FORMULA>
C31H37N5O5
> <MOLECULAR_WEIGHT>
559.667
> <EXACT_MASS>
559.279469311
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
58.48323319597094
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S)-3,12-dibenzyl-5,14,17-trihydroxy-15-methyl-1,4,10,13,16-pentaazatricyclo[16.3.0.0^{6,10}]henicosa-4,13,16-triene-2,11-dione
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
1.2092736350514774
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.365776994000309
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8766447536466924
> <JCHEM_PKA_STRONGEST_BASIC>
7.146235899964148
> <JCHEM_POLAR_SURFACE_AREA>
138.39000000000001
> <JCHEM_REFRACTIVITY>
152.66830000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S)-3,12-dibenzyl-5,14,17-trihydroxy-15-methyl-1,4,10,13,16-pentaazatricyclo[16.3.0.0^{6,10}]henicosa-4,13,16-triene-2,11-dione
> <JCHEM_VEBER_RULE>
0
$$$$