Mrv1652305152100192D
79 81 0 0 0 0 999 V2000
6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8458 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2974 -12.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3609 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1179 -12.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3609 -5.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9619 -11.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6158 -5.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1549 -11.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3828 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0413 -5.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8117 -10.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 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
14 12 1 0 0 0 0
15 13 1 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
23 2 1 0 0 0 0
24 3 1 0 0 0 0
25 14 1 0 0 0 0
25 21 1 0 0 0 0
26 15 1 0 0 0 0
27 22 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 21 1 0 0 0 0
31 24 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 32 1 0 0 0 0
37 33 1 0 0 0 0
38 26 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 23 1 0 0 0 0
44 27 1 0 0 0 0
45 36 1 0 0 0 0
46 37 1 0 0 0 0
47 33 1 0 0 0 0
49 48 2 0 0 0 0
50 48 1 0 0 0 0
51 18 1 0 0 0 0
51 48 1 0 0 0 0
52 23 1 4 0 0 0
52 39 2 0 0 0 0
53 26 1 4 0 0 0
53 41 2 0 0 0 0
54 27 1 4 0 0 0
54 40 2 0 0 0 0
55 30 2 0 0 0 0
55 31 1 4 0 0 0
56 32 1 4 0 0 0
56 38 2 0 0 0 0
57 33 1 4 0 0 0
57 42 2 0 0 0 0
58 19 1 0 0 0 0
58 34 1 0 0 0 0
58 43 1 0 0 0 0
59 20 1 0 0 0 0
59 35 1 0 0 0 0
59 44 1 0 0 0 0
60 22 1 0 0 0 0
61 24 1 0 0 0 0
62 28 1 0 0 0 0
63 29 1 0 0 0 0
64 30 1 0 0 0 0
65 36 1 0 0 0 0
66 37 1 0 0 0 0
67 38 1 0 0 0 0
68 39 1 0 0 0 0
69 40 1 0 0 0 0
70 41 1 0 0 0 0
71 42 1 0 0 0 0
72 43 2 0 0 0 0
73 44 2 0 0 0 0
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75 45 1 0 0 0 0
76 46 2 0 0 0 0
77 46 1 0 0 0 0
78 47 2 0 0 0 0
79 25 1 0 0 0 0
79 47 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004256
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC1CC(O)=NC(C(C)O)C(O)=NC(C)C(=O)N2CCC(O)C2C(O)=NC(CCCNC(N)=N)C(O)=NC(C(O)C(O)=O)C(O)=NC(CO)C(=O)N2CCC(O)C2C(O)=NC(C(O)C(O)=O)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C48H79N11O20/c1-4-5-6-7-8-9-10-11-12-14-25-21-30(64)55-31(24(3)61)39(68)52-23(2)43(72)58-19-16-28(62)34(58)41(70)53-26(15-13-18-51-48(49)50)38(67)56-32(36(65)45(74)75)40(69)54-27(22-60)44(73)59-20-17-29(63)35(59)42(71)57-33(47(78)79-25)37(66)46(76)77/h23-29,31-37,60-63,65-66H,4-22H2,1-3H3,(H,52,68)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,49,50,51)
> <INCHI_KEY>
AMBMNVMTAJAUOI-UHFFFAOYSA-N
> <FORMULA>
C48H79N11O20
> <MOLECULAR_WEIGHT>
1130.217
> <EXACT_MASS>
1129.550283988
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
114.08308938602124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
0.11
> <JCHEM_LOGP>
-3.657646160916985
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.741952704159064
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3272626252943147
> <JCHEM_PKA_STRONGEST_BASIC>
11.847425852197214
> <JCHEM_POLAR_SURFACE_AREA>
520.34
> <JCHEM_REFRACTIVITY>
281.1075000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[9-(3-carbamimidamidopropyl)-28-[carboxy(hydroxy)methyl]-5,8,11,13,20,23,30,32-octahydroxy-21-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-2,17,27-trioxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octaazatricyclo[29.3.0.0^{12,16}]tetratriaconta-4,7,10,19,22,29-hexaen-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$