Mrv1652305152100172D
46 48 0 0 1 0 999 V2000
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
6 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
18 9 2 0 0 0 0
19 10 2 0 0 0 0
20 13 1 0 0 0 0
21 14 2 0 0 0 0
21 18 1 0 0 0 0
22 15 2 0 0 0 0
22 19 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
28 27 2 0 0 0 0
29 11 1 0 0 0 0
29 27 1 0 0 0 0
30 13 1 4 0 0 0
30 25 2 0 0 0 0
17 31 1 1 0 0 0
31 20 2 0 0 0 0
16 32 1 1 0 0 0
32 23 2 0 0 0 0
33 24 2 0 0 0 0
33 27 1 4 0 0 0
34 12 1 0 0 0 0
34 26 1 0 0 0 0
35 18 1 0 0 0 0
36 19 1 0 0 0 0
20 37 1 4 0 0 0
38 21 1 0 0 0 0
39 22 1 0 0 0 0
23 40 1 4 0 0 0
41 24 1 0 0 0 0
42 25 1 0 0 0 0
43 26 2 0 0 0 0
44 34 1 0 0 0 0
16 45 1 1 0 0 0
17 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004201
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](CCCNC(=N)N=C(O)C1=C(O)C(O)=CC=C1)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=NCC(O)=N[C@@]1([H])CCCN(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H33N7O10/c28-27(33-24(41)15-6-2-10-19(36)22(15)39)29-11-3-7-16(32-23(40)14-5-1-9-18(35)21(14)38)25(42)30-13-20(37)31-17-8-4-12-34(44)26(17)43/h1-2,5-6,9-10,16-17,35-36,38-39,44H,3-4,7-8,11-13H2,(H,30,42)(H,31,37)(H,32,40)(H3,28,29,33,41)/t16-,17+/m1/s1
> <INCHI_KEY>
SDUJQEWEVFATFH-SJORKVTESA-N
> <FORMULA>
C27H33N7O10
> <MOLECULAR_WEIGHT>
615.6
> <EXACT_MASS>
615.228890291
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
60.33896787327437
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
1.0211565682128516
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.3244174296160174
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4457817642767514
> <JCHEM_PKA_STRONGEST_BASIC>
15.000003614654057
> <JCHEM_POLAR_SURFACE_AREA>
287.7
> <JCHEM_REFRACTIVITY>
165.53890000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$