Mrv1652305152102112D
57 61 0 0 1 0 999 V2000
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9185 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 -1.6320 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
10.0026 -4.9500 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
8.8756 2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5980 4.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7006 2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2655 3.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 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
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6877 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0501 4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5316 -1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9556 1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0105 3.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8672 -2.1307 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
8.5737 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2397 -2.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6632 3.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2216 5.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6207 1.7224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.9306 3.9591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 15 1 0 0 0 0
18 17 1 0 0 0 0
24 2 1 6 0 0 0
24 15 1 0 0 0 0
25 19 2 0 0 0 0
26 20 1 0 0 0 0
27 22 2 0 0 0 0
28 23 2 0 0 0 0
29 16 1 0 0 0 0
30 20 1 0 0 0 0
31 14 1 0 0 0 0
32 21 1 0 0 0 0
33 19 1 0 0 0 0
34 25 1 0 0 0 0
34 29 2 0 0 0 0
35 26 1 0 0 0 0
36 34 1 0 0 0 0
37 27 1 0 0 0 0
38 28 1 0 0 0 0
39 17 1 0 0 0 0
39 18 1 0 0 0 0
39 25 1 0 0 0 0
40 30 2 0 0 0 0
41 24 1 0 0 0 0
41 35 2 0 0 0 0
26 42 1 1 0 0 0
42 31 2 0 0 0 0
43 27 1 0 0 0 0
43 32 2 0 0 0 0
44 28 1 0 0 0 0
44 37 2 0 0 0 0
45 36 2 0 0 0 0
45 39 1 0 0 0 0
46 21 1 0 0 0 0
46 29 1 0 0 0 0
46 33 1 0 0 0 0
47 30 1 0 0 0 0
31 48 1 4 0 0 0
49 33 2 0 0 0 0
35 50 1 4 0 0 0
51 36 1 0 0 0 0
52 38 2 0 0 0 0
53 38 1 0 0 0 0
54 22 1 0 0 0 0
54 32 1 0 0 0 0
55 23 1 0 0 0 0
55 37 1 0 0 0 0
24 56 1 1 0 0 0
26 57 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006778
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CCC1=C2C(O)=NC3(CC3)C2=CC(=O)N1CC1=NC(=CS1)C1=NC(=CS1)C(O)=O)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)/t24-,26+/m0/s1
> <INCHI_KEY>
KPISWKUSQUAIIS-AZGAKELHSA-N
> <FORMULA>
C39H53N7O7S2
> <MOLECULAR_WEIGHT>
796.02
> <EXACT_MASS>
795.344789423
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
86.65393489005176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxo-5',6'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-yl}methyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
> <ALOGPS_LOGP>
4.90
> <JCHEM_LOGP>
1.7271937092625211
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
-0.5534259953138347
> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.762205178137475
> <JCHEM_PKA_STRONGEST_BASIC>
13.076790002124053
> <JCHEM_POLAR_SURFACE_AREA>
225.23999999999995
> <JCHEM_REFRACTIVITY>
231.81400000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.18e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{3'-hydroxy-4'-[(3S)-3-{[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)-2-[(1-hydroxytetradecylidene)amino]propylidene]amino}butyl]-6'-oxospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridine]-5'-ylmethyl}-1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$