Mrv0541 05041411032D
32 31 0 0 1 0 999 V2000
1.2375 0.7145 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
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 1.1270 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
-3.7638 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 -3.1599 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
-5.9072 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 -2.4454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -1.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 -3.1599 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
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
8 7 1 0 0 0 0
9 1 1 0 0 0 0
10 2 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
16 5 1 0 0 0 0
16 6 1 0 0 0 0
16 15 1 6 0 0 0
8 17 1 6 0 0 0
18 3 1 4 0 0 0
18 10 2 0 0 0 0
19 4 1 4 0 0 0
19 11 2 0 0 0 0
20 7 1 4 0 0 0
20 12 2 0 0 0 0
21 9 2 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
24 12 1 0 0 0 0
25 13 2 0 0 0 0
26 13 1 0 0 0 0
27 14 1 0 0 0 0
28 14 2 0 0 0 0
29 15 2 0 0 0 0
30 15 1 0 0 0 0
16 31 1 1 0 0 0
8 32 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0013317
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(CN=C(O)C[C@@](O)(CC(O)=NCCN=C(O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1
> <INCHI_KEY>
SIAZVTIHOHTZDD-PWJLMRLQSA-N
> <FORMULA>
C16H24N4O11
> <MOLECULAR_WEIGHT>
448.382
> <EXACT_MASS>
448.14415763
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
41.508431874193946
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(2-{[(3S)-3-({[(2S)-2-amino-2-carboxyethyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}ethyl)-C-hydroxycarbonimidoyl]-2-oxobutanoic acid
> <ALOGPS_LOGP>
-2.37
> <JCHEM_LOGP>
-5.419077270362425
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.7446371996945307
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4930103627762028
> <JCHEM_PKA_STRONGEST_BASIC>
9.16143030910567
> <JCHEM_POLAR_SURFACE_AREA>
272.98999999999995
> <JCHEM_REFRACTIVITY>
98.0394
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{[(3S)-3-({[(2S)-2-amino-2-carboxyethyl]-C-hydroxycarbonimidoyl}methyl)-3-carboxy-1,3-dihydroxypropylidene]amino}ethyl)-C-hydroxycarbonimidoyl]-2-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$