Mrv1652305142122352D
36 41 0 0 1 0 999 V2000
9.6266 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3325 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5982 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2915 1.1504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2565 2.4203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1061 1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5179 2.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4447 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 1.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9974 1.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5354 1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0024 1.0141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5548 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8517 1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 2.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 1.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4002 0.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2238 3.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 3.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 3.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 0.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 1.4014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 2.1038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4724 0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0384 3.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 0.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8120 1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 1.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 0.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 1 1 0 0 0 0
8 6 1 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
11 3 1 0 0 0 0
12 6 1 0 0 0 0
12 9 1 0 0 0 0
13 7 1 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
17 4 1 0 0 0 0
17 16 1 0 0 0 0
18 5 1 0 0 0 0
18 15 1 0 0 0 0
19 12 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
20 18 1 0 0 0 0
21 8 2 0 0 0 0
9 22 1 1 0 0 0
23 10 2 0 0 0 0
11 24 1 1 0 0 0
14 25 1 1 0 0 0
26 15 2 0 0 0 0
27 16 2 0 0 0 0
28 17 1 0 0 0 0
29 18 1 0 0 0 0
29 28 1 0 0 0 0
6 30 1 6 0 0 0
7 31 1 1 0 0 0
9 32 1 6 0 0 0
11 33 1 6 0 0 0
12 34 1 1 0 0 0
13 35 1 1 0 0 0
14 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0001995
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CC34SSC5(C[C@]6([H])C(=O)C=C[C@]([H])(O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@]([H])(O)[C@@]([H])(O)CC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17?,18?/m1/s1
> <INCHI_KEY>
NCDIBOQDVNONGL-AONPJNASSA-N
> <FORMULA>
C18H18N2O7S2
> <MOLECULAR_WEIGHT>
438.47
> <EXACT_MASS>
438.055543276
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
40.90006147951051
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,5S,9S,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-6-ene-2,8,12,18-tetrone
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-0.8634750440000001
> <ALOGPS_LOGS>
-0.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.944687444815788
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.093443759361794
> <JCHEM_PKA_STRONGEST_BASIC>
-3.178059655235966
> <JCHEM_POLAR_SURFACE_AREA>
135.45
> <JCHEM_REFRACTIVITY>
102.21319999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.05e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,9S,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docos-6-ene-2,8,12,18-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$