Mrv1652305152107142D
35 37 0 0 1 0 999 V2000
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0379 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4504 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 1 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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8984 -1.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2709 -1.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1879 -0.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 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
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 5 2 0 0 0 0
15 9 1 0 0 0 0
15 13 1 1 0 0 0
16 7 1 0 0 0 0
17 11 2 0 0 0 0
17 14 1 0 0 0 0
12 18 1 6 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 17 1 0 0 0 0
22 12 1 0 0 0 0
22 16 2 0 0 0 0
13 23 1 1 0 0 0
23 20 2 0 0 0 0
24 14 1 0 0 0 0
25 16 1 0 0 0 0
18 26 1 6 0 0 0
19 27 1 1 0 0 0
20 28 1 4 0 0 0
29 21 2 0 0 0 0
30 15 1 0 0 0 0
30 21 1 0 0 0 0
12 31 1 1 0 0 0
13 32 1 1 0 0 0
15 33 1 6 0 0 0
18 34 1 6 0 0 0
19 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0014092
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1)[C@@]([H])(O)[C@@]1([H])CCC(O)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O7/c1-10(2)8-13(15-9-11-4-3-5-14(24)17(11)21(29)30-15)23-20(28)19(27)18(26)12-6-7-16(25)22-12/h3-5,10,12-13,15,18-19,24,26-27H,6-9H2,1-2H3,(H,22,25)(H,23,28)/t12-,13+,15+,18+,19+/m1/s1
> <INCHI_KEY>
CCOHPHRFRLRTHQ-MGYLJIMESA-N
> <FORMULA>
C21H28N2O7
> <MOLECULAR_WEIGHT>
420.462
> <EXACT_MASS>
420.18965125
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
42.149270761898535
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]propanimidic acid
> <ALOGPS_LOGP>
0.97
> <JCHEM_LOGP>
1.5157173451958492
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.550545375474664
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5615242820054478
> <JCHEM_PKA_STRONGEST_BASIC>
3.840259239273774
> <JCHEM_POLAR_SURFACE_AREA>
152.17000000000002
> <JCHEM_REFRACTIVITY>
106.94249999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-3-[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]propanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$