Mrv1533004171502182D
74 74 0 0 0 0 999 V2000
-7.1808 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 1.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 3.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 3.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 4.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 4.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 4.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 1.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 2.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6413 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 3.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 2.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 4.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 5.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5843 3.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0434 1.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8070 1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4593 1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3479 2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2229 1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8751 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9183 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6819 0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2661 0.1065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 -0.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1339 -1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -2.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 0.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -0.4719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -0.3525 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
3 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
18 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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
28 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
59 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
13 74 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0009813
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C54H96N8O12/c1-13-33(9)23-21-19-17-18-20-22-24-37-29-43(64)56-38(25-26-42(55)63)48(67)60-45(34(10)14-2)52(71)58-40(28-32(7)8)50(69)61-46(35(11)15-3)53(72)59-41(30-44(65)66)49(68)57-39(27-31(5)6)51(70)62-47(36(12)16-4)54(73)74-37/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)
> <INCHI_KEY>
IKZAEPXVDFABJH-UHFFFAOYSA-N
> <FORMULA>
C54H96N8O12
> <MOLECULAR_WEIGHT>
1049.406
> <EXACT_MASS>
1048.714770563
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
116.59575239327815
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[3,12,18-tris(butan-2-yl)-21-(2-carbamoylethyl)-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
6.034998363333333
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.498582245318298
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2350018865401795
> <JCHEM_POLAR_SURFACE_AREA>
310.38999999999993
> <JCHEM_REFRACTIVITY>
278.3203000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[21-(2-carbamoylethyl)-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12,18-tris(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$