Mrv0541 05061304522D
46 46 0 0 0 0 999 V2000
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
13 7 2 0 0 0 0
14 2 1 0 0 0 0
17 4 1 0 0 0 0
17 5 1 0 0 0 0
17 7 1 0 0 0 0
18 6 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
19 15 1 0 0 0 0
20 3 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
24 12 1 0 0 0 0
25 13 1 0 0 0 0
25 19 2 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 20 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 23 1 0 0 0 0
35 24 1 0 0 0 0
36 14 1 0 0 0 0
36 16 2 0 0 0 0
36 25 1 0 0 0 0
37 26 2 0 0 0 0
38 26 1 0 0 0 0
39 27 2 0 0 0 0
40 27 1 0 0 0 0
41 28 2 0 0 0 0
42 28 1 0 0 0 0
43 29 2 0 0 0 0
44 29 1 0 0 0 0
45 30 2 0 0 0 0
46 30 1 0 0 0 0
M CHG 1 36 1
M END
> <DATABASE_ID>
FDB001011
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1\C=C\C(CCC(N)C(O)=O)CCC(N)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H48N6O10/c31-20(26(37)38)3-1-2-14-36-16-18(6-11-23(34)29(43)44)15-19(8-12-24(35)30(45)46)25(36)13-7-17(4-9-21(32)27(39)40)5-10-22(33)28(41)42/h7,13,15-17,20-24H,1-6,8-12,14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/b13-7+
> <INCHI_KEY>
OQTAHGSASYCZIY-NTUHNPAUSA-O
> <FORMULA>
C30H49N6O10
> <MOLECULAR_WEIGHT>
653.7443
> <EXACT_MASS>
653.351016818
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
69.04860204978374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium
> <ALOGPS_LOGP>
-4.75
> <JCHEM_LOGP>
-11.460902363989167
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
1.5145769402081313
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0074401689077508
> <JCHEM_PKA_STRONGEST_BASIC>
10.00321133459753
> <JCHEM_POLAR_SURFACE_AREA>
320.47999999999996
> <JCHEM_REFRACTIVITY>
166.81380000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.37e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-6-amino-3-(3-amino-3-carboxypropyl)-6-carboxyhex-1-en-1-yl]-3,5-bis(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001011
> <GENERIC_NAME>
Pentasine
$$$$