Mrv1652305152119452D
46 50 0 0 1 0 999 V2000
4.6840 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -4.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -5.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 -5.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 -2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 3.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.3051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8172 1.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2964 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 -1.9870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8618 0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 1.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 -4.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 -2.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -1.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 4.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 3.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -0.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 -3.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 -1.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 0.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 -0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 0.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 2.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -3.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -0.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -1.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
12 6 1 0 0 0 0
12 10 1 0 0 0 0
12 11 1 0 0 0 0
13 7 1 0 0 0 0
13 9 2 0 0 0 0
14 4 2 0 0 0 0
14 13 1 0 0 0 0
15 8 1 0 0 0 0
16 5 2 0 0 0 0
16 14 1 0 0 0 0
17 7 1 1 0 0 0
18 6 1 0 0 0 0
19 8 1 0 0 0 0
20 15 2 0 0 0 0
21 15 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
24 23 2 0 0 0 0
25 20 1 0 0 0 0
26 19 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 9 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
30 25 1 0 0 0 0
18 31 1 1 0 0 0
31 26 2 0 0 0 0
32 19 1 0 0 0 0
32 25 1 0 0 0 0
32 27 1 0 0 0 0
33 10 1 0 0 0 0
34 11 1 0 0 0 0
35 21 2 0 0 0 0
36 22 2 0 0 0 0
37 23 1 0 0 0 0
26 38 1 4 0 0 0
39 27 2 0 0 0 0
40 28 2 0 0 0 0
41 28 1 0 0 0 0
42 1 1 0 0 0 0
42 24 1 0 0 0 0
17 43 1 6 0 0 0
18 44 1 1 0 0 0
45 19 1 0 0 0 0
25 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0028122
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CC(CO)CO)(N=C(O)C1([H])CC2=C(C(=O)C(OC)=C(O)C2=O)[C@@]2([H])N[C@@]([H])(CC3=CNC4=CC=CC=C34)C(=O)N12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O10/c1-42-24-22(36)20-15(21(35)23(24)37)8-19(26(38)31-18(28(40)41)6-12(10-33)11-34)32-25(20)30-17(27(32)39)7-13-9-29-16-5-3-2-4-14(13)16/h2-5,9,12,17-19,25,29-30,33-34,37H,6-8,10-11H2,1H3,(H,31,38)(H,40,41)/t17-,18-,19?,25-/m0/s1
> <INCHI_KEY>
WNNUBADUWBMWKO-CSQDBYODSA-N
> <FORMULA>
C28H30N4O10
> <MOLECULAR_WEIGHT>
582.566
> <EXACT_MASS>
582.196193182
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
56.61720473393797
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(2S,10bS)-8-hydroxy-2-[(1H-indol-3-yl)methyl]-9-methoxy-3,7,10-trioxo-1H,2H,3H,5H,6H,7H,10H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic acid
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-2.1273212944153115
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.076243947134455
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3359730450415217
> <JCHEM_PKA_STRONGEST_BASIC>
4.815228731210942
> <JCHEM_POLAR_SURFACE_AREA>
222.07999999999996
> <JCHEM_REFRACTIVITY>
146.57660000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S,10bS)-8-hydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3,7,10-trioxo-1H,2H,5H,6H,10bH-imidazo[2,1-a]isoquinolin-5-yl](hydroxy)methylidene}amino)-5-hydroxy-4-(hydroxymethyl)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$