Mrv1652305152119442D
61 60 0 0 1 0 999 V2000
-1.0361 -6.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4635 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2539 -7.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6523 -5.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5281 -5.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6840 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8776 -6.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 -6.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0603 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 -6.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2808 -2.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -6.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -5.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6571 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -5.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8776 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7862 -5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1357 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1249 -9.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7217 -6.1602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6840 -6.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9798 -5.6201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7485 -9.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2539 -3.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0067 -4.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9421 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3453 -5.6201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0603 -6.9703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5926 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3830 -5.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1894 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2808 -6.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5281 -9.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3185 -6.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4099 -4.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 -3.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1249 -5.8901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2162 -7.7805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 -6.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3453 -9.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4635 -6.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4141 -6.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -8.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3185 -2.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5389 -6.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 -4.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6571 -7.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5012 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9044 -6.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 -6.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9690 -8.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0980 -2.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1626 -5.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5658 -5.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8399 -7.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
24 4 1 1 0 0 0
24 8 1 0 0 0 0
25 5 1 0 0 0 0
26 19 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 20 1 0 0 0 0
29 21 1 0 0 0 0
30 21 1 0 0 0 0
31 24 1 0 0 0 0
32 25 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
27 38 1 1 0 0 0
39 30 2 0 0 0 0
26 40 1 1 0 0 0
40 35 2 0 0 0 0
28 41 1 1 0 0 0
41 36 2 0 0 0 0
29 42 1 6 0 0 0
42 34 2 0 0 0 0
31 43 1 6 0 0 0
43 37 2 0 0 0 0
32 44 1 1 0 0 0
44 33 2 0 0 0 0
45 22 1 0 0 0 0
46 23 1 0 0 0 0
25 47 1 6 0 0 0
48 30 1 0 0 0 0
33 49 1 4 0 0 0
34 50 1 4 0 0 0
35 51 1 4 0 0 0
36 52 1 4 0 0 0
37 53 1 4 0 0 0
24 54 1 1 0 0 0
25 55 1 6 0 0 0
26 56 1 1 0 0 0
27 57 1 1 0 0 0
28 58 1 1 0 0 0
29 59 1 6 0 0 0
31 60 1 6 0 0 0
32 61 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0028109
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]([H])(N)CO)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCCCCC)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CO)CCCCCCCCCC)[C@@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C37H71N7O9/c1-6-9-11-13-14-15-16-17-19-26(22-45)40-35(51)29(21-30(39)48)42-34(50)28(20-18-12-10-7-2)41-36(52)31(24(4)8-3)43-37(53)32(25(5)47)44-33(49)27(38)23-46/h24-29,31-32,45-47H,6-23,38H2,1-5H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t24-,25+,26-,27+,28-,29-,31-,32+/m0/s1
> <INCHI_KEY>
YRNBBOHXJYWGRE-QPODZSHESA-N
> <FORMULA>
C37H71N7O9
> <MOLECULAR_WEIGHT>
758.015
> <EXACT_MASS>
757.531326894
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
84.57861374581807
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
0.7313374183163976
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
2.795095909759932
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9963068782423834
> <JCHEM_PKA_STRONGEST_BASIC>
12.783233125488026
> <JCHEM_POLAR_SURFACE_AREA>
293.73999999999995
> <JCHEM_REFRACTIVITY>
213.8824000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$