Mrv1652305152100062D
56 55 0 0 1 0 999 V2000
-1.6204 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3362 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -3.6020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0493 0.1105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 -1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1927 2.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 -3.1895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9059 0.5230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1914 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0506 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 2.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7651 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0506 3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 4.2355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -4.4270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 1.7605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
11 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 4 1 0 0 0 0
18 5 1 0 0 0 0
19 6 1 0 0 0 0
20 7 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 13 1 0 0 0 0
11 27 1 1 0 0 0
28 7 1 4 0 0 0
28 21 2 0 0 0 0
14 29 1 1 0 0 0
29 18 2 0 0 0 0
15 30 1 1 0 0 0
30 17 2 0 0 0 0
16 31 1 1 0 0 0
31 19 2 0 0 0 0
13 32 1 6 0 0 0
32 22 2 0 0 0 0
12 33 1 1 0 0 0
33 23 2 0 0 0 0
17 34 1 4 0 0 0
18 35 1 4 0 0 0
19 36 1 4 0 0 0
37 20 2 0 0 0 0
38 20 1 0 0 0 0
39 21 1 0 0 0 0
22 40 1 4 0 0 0
23 41 1 4 0 0 0
42 24 2 0 0 0 0
43 24 1 0 0 0 0
44 25 2 0 0 0 0
45 25 1 0 0 0 0
46 26 2 0 0 0 0
47 26 1 0 0 0 0
48 8 1 0 0 0 0
49 9 1 0 0 0 0
50 10 1 0 0 0 0
11 51 1 1 0 0 0
12 52 1 1 0 0 0
13 53 1 6 0 0 0
14 54 1 1 0 0 0
15 55 1 1 0 0 0
16 56 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0003821
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCC(O)=N[C@@]([H])(CS)C(O)=N[C@@]([H])(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1
> <INCHI_KEY>
PCOMFCPXXQONPD-QNILMXGZSA-N
> <FORMULA>
C26H41N7O14S3
> <MOLECULAR_WEIGHT>
771.83
> <EXACT_MASS>
771.18736255
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
74.08969371556317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid
> <ALOGPS_LOGP>
-0.84
> <JCHEM_LOGP>
-0.36276098599999995
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.1269314352640567
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.685681266761382
> <JCHEM_POLAR_SURFACE_AREA>
370.76
> <JCHEM_REFRACTIVITY>
178.46810000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(4S)-4-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$