Mrv1652305152106282D
40 41 0 0 1 0 999 V2000
5.5582 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8364 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3526 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9810 -0.1142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7580 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 1.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 -0.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -3.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 -1.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 2.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 -1.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 -0.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -1.2298 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -1.0169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 -1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -0.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 -2.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 0.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 0.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 -2.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -2.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 5 1 0 0 0 0
7 5 2 0 0 0 0
8 6 1 0 0 0 0
12 2 1 0 0 0 0
12 4 1 0 0 0 0
13 3 1 0 0 0 0
14 7 1 0 0 0 0
14 9 1 0 0 0 0
15 11 1 0 0 0 0
16 10 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 12 1 0 0 0 0
19 16 1 0 0 0 0
20 13 1 0 0 0 0
21 15 1 0 0 0 0
22 13 1 0 0 0 0
22 17 2 0 0 0 0
23 15 1 0 0 0 0
23 20 2 0 0 0 0
24 19 1 4 0 0 0
24 21 2 0 0 0 0
25 16 1 0 0 0 0
17 26 1 4 0 0 0
27 18 2 0 0 0 0
20 28 1 4 0 0 0
29 21 1 0 0 0 0
30 14 1 0 0 0 0
30 18 1 0 0 0 0
31 8 1 0 0 0 0
32 11 1 0 0 0 0
32 31 1 0 0 0 0
33 5 1 0 0 0 0
34 7 1 0 0 0 0
35 12 1 0 0 0 0
13 36 1 1 0 0 0
37 14 1 0 0 0 0
15 38 1 6 0 0 0
39 16 1 0 0 0 0
40 19 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013102
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C([H])\C2([H])CC(O)=N[C@]([H])(C)C(O)=N[C@]([H])(CSSCC1)C(O)=NC([H])(C([H])(C)CC)C([H])(O)CC(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5-/t12?,13-,14?,15-,16?,19?/m1/s1
> <INCHI_KEY>
MJHZJODQLYCXHE-JITRVDHBSA-N
> <FORMULA>
C21H33N3O6S2
> <MOLECULAR_WEIGHT>
487.63
> <EXACT_MASS>
487.181078143
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
49.127238586366545
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9S,15E,20R)-6-(butan-2-yl)-5,8,18,21-tetrahydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
-5.1923893855608485
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
-6.597572446467603
> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.85121294010467
> <JCHEM_PKA_STRONGEST_BASIC>
15.728136220876781
> <JCHEM_POLAR_SURFACE_AREA>
144.3
> <JCHEM_REFRACTIVITY>
126.45299999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9S,15E,20R)-5,8,18,21-tetrahydroxy-20-methyl-6-(sec-butyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docosa-7,15,18,21-tetraen-3-one
> <JCHEM_VEBER_RULE>
0
$$$$