Mrv1652305152110592D
39 40 0 0 1 0 999 V2000
9.9009 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6239 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4094 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 4.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7071 0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0773 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9251 3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8835 0.9355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3486 1.9687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2325 -0.0196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4050 -0.8684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6248 2.8990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7593 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 0.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 0.5288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 2.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3141 2.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 -0.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5312 2.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 1.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 -1.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6576 -1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 3.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 1.4684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 0.6448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0599 0.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 -0.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1962 -0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 7 1 0 0 0 0
11 3 1 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 6 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 11 1 1 0 0 0
17 12 1 1 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 17 1 0 0 0 0
23 13 1 0 0 0 0
23 21 2 0 0 0 0
24 15 1 0 0 0 0
24 19 2 0 0 0 0
25 14 1 0 0 0 0
25 22 2 0 0 0 0
26 17 1 0 0 0 0
26 18 2 0 0 0 0
27 16 1 0 0 0 0
27 20 2 0 0 0 0
18 28 1 4 0 0 0
19 29 1 4 0 0 0
20 30 1 4 0 0 0
21 31 1 4 0 0 0
22 32 1 4 0 0 0
33 8 1 0 0 0 0
34 9 1 0 0 0 0
34 33 1 0 0 0 0
13 35 1 6 0 0 0
14 36 1 6 0 0 0
15 37 1 6 0 0 0
16 38 1 1 0 0 0
17 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018831
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CSSC[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C1O)C(C)C)C(C)C)C(O)=N2
> <INCHI_IDENTIFIER>
InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)26-17(12(5)6)22(32)25-14-8-33-34-9-15(24-19(14)29)20(30)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,29)(H,25,32)(H,26,28)(H,27,30)/t13-,14-,15-,16+,17+/m1/s1
> <INCHI_KEY>
KRQRRZFXHYYNSO-MTSZKFMLSA-N
> <FORMULA>
C22H37N5O5S2
> <MOLECULAR_WEIGHT>
515.69
> <EXACT_MASS>
515.223611659
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
52.660220065488716
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-bis(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
-0.6415566947860418
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
0.9888466810265375
> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.867956419728802
> <JCHEM_PKA_STRONGEST_BASIC>
14.682297416625198
> <JCHEM_POLAR_SURFACE_AREA>
162.95
> <JCHEM_REFRACTIVITY>
134.6375
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7R,10S,13S)-4,10-diisopropyl-7-(2-methylpropyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,6,9,12,18-pentol
> <JCHEM_VEBER_RULE>
0
$$$$