Mrv1652305231920392D
57 61 0 0 0 0 999 V2000
10.3086 -4.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0333 -5.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6021 -5.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1601 -5.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7671 -4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3648 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9755 -6.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3921 -6.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9755 -7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1601 -7.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3648 -8.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0333 -8.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7671 -8.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3086 -8.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6021 -8.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4752 -7.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6599 -7.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 -8.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -8.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2432 -6.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6599 -6.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4752 -5.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4641 -8.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7671 -9.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1893 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4737 -10.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6150 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1617 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4737 -10.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1893 -11.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7671 -11.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4394 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8560 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8470 -5.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1617 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4370 -2.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -2.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -9.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1893 -8.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7671 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4641 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1617 -10.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6150 -8.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2074 -9.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4394 -8.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4827 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1893 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4737 -2.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0384 -4.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4460 -3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2140 -4.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9005 -11.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4691 -11.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 2 1 0 0 0 0
4 2 1 0 0 0 0
22 3 2 0 0 0 0
23 3 1 0 0 0 0
7 4 1 0 0 0 0
6 5 2 0 0 0 0
43 5 1 0 0 0 0
7 6 1 0 0 0 0
27 6 1 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
42 11 1 0 0 0 0
13 12 1 0 0 0 0
14 12 2 0 0 0 0
26 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
19 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
20 17 1 0 0 0 0
19 18 1 0 0 0 0
25 18 1 0 0 0 0
41 19 1 0 0 0 0
21 20 2 0 0 0 0
22 21 1 0 0 0 0
24 21 1 0 0 0 0
24 23 2 0 0 0 0
28 23 1 0 0 0 0
44 24 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
35 30 1 0 0 0 0
38 31 1 0 0 0 0
33 32 2 0 0 0 0
34 32 1 0 0 0 0
36 35 2 0 0 0 0
37 35 1 0 0 0 0
39 38 2 0 0 0 0
40 38 1 0 0 0 0
45 41 1 0 0 0 0
46 42 1 0 0 0 0
49 43 1 0 0 0 0
52 44 1 0 0 0 0
47 46 2 0 0 0 0
48 46 1 0 0 0 0
50 49 2 0 0 0 0
51 49 1 0 0 0 0
53 52 2 0 0 0 0
54 52 1 0 0 0 0
56 55 2 0 0 0 0
57 55 1 0 0 0 0
45 55 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022262
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CC(O)=O)=C5CCC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CC(O)=O)=C3CCC(O)=O)=C1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,40,43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15-
> <INCHI_KEY>
QNZLBNVYKHQNCQ-PKXAPQLQSA-N
> <FORMULA>
C39H38N4O14
> <MOLECULAR_WEIGHT>
786.7374
> <EXACT_MASS>
786.238451944
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
82.60420700199309
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
> <ALOGPS_LOGP>
1.13
> <JCHEM_LOGP>
2.9084222761887895
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7
> <JCHEM_PKA>
3.573186925994084
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2017581005018205
> <JCHEM_PKA_STRONGEST_BASIC>
5.130292833923335
> <JCHEM_POLAR_SURFACE_AREA>
318.46
> <JCHEM_REFRACTIVITY>
195.05500000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[9,15,19-tris(2-carboxyethyl)-5,10,20-tris(carboxymethyl)-14-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022262
> <GENERIC_NAME>
Pseudouroporphyrin
$$$$