Mrv1533004151518072D
57 60 0 0 0 0 999 V2000
13.4827 -9.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4827 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7683 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0538 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3393 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6248 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9104 -8.2522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -9.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4814 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7670 -8.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0525 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0525 -7.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3380 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3380 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6235 -9.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 -8.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6235 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6235 -7.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1972 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1972 -7.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 -8.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6261 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3406 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0551 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7696 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4840 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1985 -8.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9130 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9130 -7.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6274 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3419 -8.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0564 -8.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0564 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3419 -9.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3419 -10.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6274 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9130 -9.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6261 -7.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3406 -7.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 -7.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 -6.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6261 -5.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6261 -4.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9587 -4.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2136 -3.6827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0386 -3.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5907 -3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3976 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6526 -4.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1005 -4.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2936 -4.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1972 -5.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4827 -6.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1972 -4.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
2 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
25 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
46 54 1 0 0 0 0
49 54 1 0 0 0 0
44 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005280
> <DATABASE_NAME>
MIME
> <SMILES>
NC(CCCCNC(=O)CNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,26,28-29,43,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)
> <INCHI_KEY>
YQBYSQJGPSBCIG-UHFFFAOYSA-N
> <FORMULA>
C39H47N7O11
> <MOLECULAR_WEIGHT>
789.843
> <EXACT_MASS>
789.333355361
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
82.68298984148876
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(2-amino-6-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}hexanamido)-6-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-(1H-indol-3-yl)propanoic acid
> <ALOGPS_LOGP>
0.47
> <JCHEM_LOGP>
-0.10201034299093883
> <ALOGPS_LOGS>
-4.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.7662558519398335
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7306499105063744
> <JCHEM_PKA_STRONGEST_BASIC>
8.734434259657824
> <JCHEM_POLAR_SURFACE_AREA>
305.53
> <JCHEM_REFRACTIVITY>
206.37769999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-amino-6-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}hexanamido)-6-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$