Mrv1652305152111082D
50 58 0 0 1 0 999 V2000
7.1910 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6065 -4.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3073 -0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4816 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -2.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5218 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 -2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9709 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4493 -1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 -1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6090 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -4.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0898 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 -2.9357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6524 0.0580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5249 -4.8151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4425 1.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3719 1.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 -3.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8822 -4.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 0.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 0.9434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 -6.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0574 -2.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 -1.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4396 -3.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 0.3283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 1.0406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0870 -3.2089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 -5.0883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -3.9525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0028 -4.7310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 1.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
17 12 1 0 0 0 0
17 13 2 0 0 0 0
18 8 2 0 0 0 0
18 17 1 0 0 0 0
19 9 2 0 0 0 0
20 10 2 0 0 0 0
20 19 1 0 0 0 0
21 11 2 0 0 0 0
21 18 1 0 0 0 0
27 14 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 12 1 6 0 0 0
28 23 1 0 0 0 0
29 14 1 0 0 0 0
29 24 1 0 0 0 0
30 15 1 6 0 0 0
30 25 1 0 0 0 0
31 16 1 1 0 0 0
31 26 1 0 0 0 0
32 20 1 0 0 0 0
32 22 1 0 0 0 0
33 1 1 0 0 0 0
33 25 1 0 0 0 0
33 28 1 0 0 0 0
34 2 1 0 0 0 0
34 23 1 0 0 0 0
34 30 1 0 0 0 0
35 3 1 0 0 0 0
35 24 1 0 0 0 0
35 31 1 0 0 0 0
36 13 1 0 0 0 0
36 21 1 0 0 0 0
36 27 1 0 0 0 0
37 22 1 0 0 0 0
37 26 1 0 0 0 0
29 37 1 6 0 0 0
38 15 1 0 0 0 0
39 16 1 0 0 0 0
40 23 2 0 0 0 0
41 24 2 0 0 0 0
42 25 2 0 0 0 0
43 26 2 0 0 0 0
44 29 1 0 0 0 0
45 31 1 0 0 0 0
45 44 1 0 0 0 0
46 28 1 0 0 0 0
47 30 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
49 48 1 0 0 0 0
22 50 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0019013
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12NC3=CC=CC=C3C1(C[C@]13SS[C@](CO)(N(C)C1=O)C(=O)N23)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27?,28+,29+,30+,31+/m1/s1
> <INCHI_KEY>
DVPMWXWNYJCZHY-QBFIAXCUSA-N
> <FORMULA>
C31H30N6O6S6
> <MOLECULAR_WEIGHT>
774.98
> <EXACT_MASS>
774.055109754
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
74.09166431519657
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
4.814203320000001
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.779543089070192
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751921327001222
> <JCHEM_PKA_STRONGEST_BASIC>
1.0339424001723085
> <JCHEM_POLAR_SURFACE_AREA>
138.66
> <JCHEM_REFRACTIVITY>
194.0732
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
> <JCHEM_VEBER_RULE>
0
$$$$