PC-Compounds ::= {
{
id {
id cid 59094449
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
ti,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 4,
value -1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
42,
42,
43,
43,
44,
45
},
aid2 {
2,
3,
4,
5,
6,
7,
12,
46,
13,
47,
14,
15,
16,
17,
18,
20,
19,
21,
14,
18,
15,
19,
16,
20,
17,
21,
13,
48,
49,
50,
51,
22,
23,
24,
25,
26,
27,
28,
29,
23,
30,
31,
25,
32,
33,
28,
34,
29,
35,
36,
37,
38,
52,
39,
53,
40,
54,
41,
55,
42,
56,
43,
57,
44,
58,
45,
59,
39,
60,
61,
41,
62,
63,
44,
64,
45,
65,
66,
67
},
order {
complex,
complex,
complex,
complex,
complex,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 6506, 10, -3 },
{ 63496, 10, -4 },
{ 74937, 10, -4 },
{ 53592, 10, -4 },
{ 76528, 10, -4 },
{ 6506, 10, -3 },
{ 6506, 10, -3 },
{ 47731, 10, -4 },
{ 48496, 10, -4 },
{ 8188, 10, -3 },
{ 8188, 10, -3 },
{ 72406, 10, -4 },
{ 79477, 10, -4 },
{ 45484, 10, -4 },
{ 45484, 10, -4 },
{ 84637, 10, -4 },
{ 84637, 10, -4 },
{ 56951, 10, -4 },
{ 56951, 10, -4 },
{ 73169, 10, -4 },
{ 73169, 10, -4 },
{ 36773, 10, -4 },
{ 36773, 10, -4 },
{ 92328, 10, -4 },
{ 92583, 10, -4 },
{ 60218, 10, -4 },
{ 60218, 10, -4 },
{ 70667, 10, -4 },
{ 70157, 10, -4 },
{ 28386, 10, -4 },
{ 28386, 10, -4 },
{ 101249, 10, -4 },
{ 101759, 10, -4 },
{ 54994, 10, -4 },
{ 5547, 10, -3 },
{ 75891, 10, -4 },
{ 75347, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 110425, 10, -4 },
{ 11068, 10, -3 },
{ 60218, 10, -4 },
{ 6066, 10, -3 },
{ 70667, 10, -4 },
{ 70598, 10, -4 },
{ 57972, 10, -4 },
{ 77752, 10, -4 },
{ 77224, 10, -4 },
{ 69029, 10, -4 },
{ 84677, 10, -4 },
{ 83379, 10, -4 },
{ 28386, 10, -4 },
{ 28386, 10, -4 },
{ 101098, 10, -4 },
{ 10191, 10, -3 },
{ 48794, 10, -4 },
{ 49272, 10, -4 },
{ 82091, 10, -4 },
{ 81545, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 115718, 10, -4 },
{ 116124, 10, -4 },
{ 57118, 10, -4 },
{ 57698, 10, -4 },
{ 73767, 10, -4 },
{ 73835, 10, -4 }
},
y {
{ 314, 10, -4 },
{ 10191, 10, -4 },
{ -125, 10, -3 },
{ 314, 10, -4 },
{ 314, 10, -4 },
{ -11154, 10, -4 },
{ 11782, 10, -4 },
{ -15741, 10, -4 },
{ 17643, 10, -4 },
{ -16251, 10, -4 },
{ 17898, 10, -4 },
{ 14731, 10, -4 },
{ 766, 10, -3 },
{ -7795, 10, -4 },
{ 8423, 10, -4 },
{ -7795, 10, -4 },
{ 8423, 10, -4 },
{ -19263, 10, -4 },
{ 19891, 10, -4 },
{ -19263, 10, -4 },
{ 19891, 10, -4 },
{ -4528, 10, -4 },
{ 5156, 10, -4 },
{ -5038, 10, -4 },
{ 5411, 10, -4 },
{ -26189, 10, -4 },
{ 27072, 10, -4 },
{ -26189, 10, -4 },
{ 26817, 10, -4 },
{ -9371, 10, -4 },
{ 9998, 10, -4 },
{ -10483, 10, -4 },
{ 10414, 10, -4 },
{ -35238, 10, -4 },
{ 35807, 10, -4 },
{ -35238, 10, -4 },
{ 35297, 10, -4 },
{ -4528, 10, -4 },
{ 5156, 10, -4 },
{ -5479, 10, -4 },
{ 4969, 10, -4 },
{ -44287, 10, -4 },
{ 44287, 10, -4 },
{ -44287, 10, -4 },
{ 44032, 10, -4 },
{ 13006, 10, -4 },
{ -6775, 10, -4 },
{ 18633, 10, -4 },
{ 19931, 10, -4 },
{ 4283, 10, -4 },
{ 12478, 10, -4 },
{ -15571, 10, -4 },
{ 16198, 10, -4 },
{ -16681, 10, -4 },
{ 16612, 10, -4 },
{ -35238, 10, -4 },
{ 35966, 10, -4 },
{ -35238, 10, -4 },
{ 35138, 10, -4 },
{ -7628, 10, -4 },
{ 8256, 10, -4 },
{ -8709, 10, -4 },
{ 7938, 10, -4 },
{ -49656, 10, -4 },
{ 49734, 10, -4 },
{ -49656, 10, -4 },
{ 4932, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
14,
15,
16,
17,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
40,
42,
43
},
aid2 {
14,
15,
16,
17,
18,
20,
19,
21,
14,
18,
15,
19,
16,
20,
17,
21,
22,
23,
24,
25,
23,
30,
31,
25,
32,
33,
28,
34,
29,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
39,
41,
44,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07FF000000002000000000000000000000162C488103060
C182000000005881F400001E00000800000C00A19A0231B0D2081200A002226264008280292100
200998202044988930E2C09991842008608002C9C8271080800E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethylene
glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.1
21,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,
24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanon
acyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7
,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanon
acyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,
9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanon
acyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7
,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethane-1,2-diol;2,11,20,29,37,39-hexaza-38,40-diazanidanon
acyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7
,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethylene
glycol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.1
21,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,
24,26,28,30(37),31,33,35-nonadecaene;titanium(2+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H16N8.C2H6O2.Ti/c1-2-10-18-17(9-1)25-33-26(18)
38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-1
2-4-3-11-19(20)27(34-29)37-25;3-1-2-4;/h1-16H;3-4H,1-2H2;/q-2;;+2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QEPNQSWENWJKIP-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.1345127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H22N8O2Ti"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=
CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=
CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.C(CO)O.[Ti+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 117, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.1345127"
}
},
count {
heavy-atom 45,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}