Mrv1652305152102232D
81 83 0 0 0 0 999 V2000
7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -8.2500 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
12.8605 -8.2500 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
14.2894 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9892 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4408 -13.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5043 -5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2613 -13.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -5.7750 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
19.2907 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5043 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1053 -12.9270 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
17.8618 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -9.9000 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
20.7197 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -8.6625 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
17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -11.1375 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
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7592 -7.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2983 -12.7555 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
20.0052 -9.9000 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
20.0052 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5262 -4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1847 -6.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9552 -11.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 O 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
15.7184 -9.0750 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
13 12 1 0 0 0 0
14 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
20 15 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
25 2 1 0 0 0 0
26 3 1 0 0 0 0
27 16 1 0 0 0 0
27 23 1 0 0 0 0
28 17 1 0 0 0 0
29 24 1 0 0 0 0
30 18 1 0 0 0 0
31 19 1 0 0 0 0
32 23 1 0 0 0 0
33 26 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 34 1 0 0 0 0
39 35 1 0 0 0 0
40 28 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 36 1 0 0 0 0
44 37 1 0 0 0 0
45 25 1 0 0 0 0
46 29 1 0 0 0 0
47 38 1 0 0 0 0
48 39 1 0 0 0 0
49 35 1 0 0 0 0
51 50 2 0 0 0 0
52 50 1 0 0 0 0
53 20 1 0 0 0 0
53 50 1 0 0 0 0
54 25 1 4 0 0 0
54 41 2 0 0 0 0
55 28 1 4 0 0 0
55 43 2 0 0 0 0
56 29 1 4 0 0 0
56 42 2 0 0 0 0
57 32 2 0 0 0 0
57 33 1 4 0 0 0
58 34 1 4 0 0 0
58 40 2 0 0 0 0
59 35 1 4 0 0 0
59 44 2 0 0 0 0
60 21 1 0 0 0 0
60 36 1 0 0 0 0
60 45 1 0 0 0 0
61 22 1 0 0 0 0
61 37 1 0 0 0 0
61 46 1 0 0 0 0
62 24 1 0 0 0 0
63 26 1 0 0 0 0
64 30 1 0 0 0 0
65 31 1 0 0 0 0
66 32 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 1 0 0 0 0
73 44 1 0 0 0 0
74 45 2 0 0 0 0
75 46 2 0 0 0 0
76 47 2 0 0 0 0
77 47 1 0 0 0 0
78 48 2 0 0 0 0
79 48 1 0 0 0 0
80 49 2 0 0 0 0
81 27 1 0 0 0 0
81 49 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0007066
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC1CC(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/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)
> <INCHI_KEY>
SFQAAZYFEPVWTC-UHFFFAOYSA-N
> <FORMULA>
C50H83N11O20
> <MOLECULAR_WEIGHT>
1158.271
> <EXACT_MASS>
1157.581584117
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
119.64775568195007
> <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-tridecyl-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>
0.48
> <JCHEM_LOGP>
-2.768508830916986
> <ALOGPS_LOGS>
-3.80
> <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>
290.30949999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e-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-tridecyl-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
$$$$