PC-Compounds ::= {
{
id {
id cid 5281033
},
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,
68,
69,
70,
71,
72,
73
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43
},
aid2 {
40,
43,
17,
65,
18,
66,
36,
69,
37,
70,
36,
37,
19,
30,
35,
25,
30,
11,
12,
44,
45,
13,
17,
14,
18,
15,
26,
16,
27,
23,
28,
24,
29,
21,
22,
20,
46,
47,
25,
48,
49,
23,
36,
24,
37,
50,
51,
52,
53,
31,
54,
32,
55,
33,
56,
34,
57,
38,
33,
58,
34,
59,
60,
61,
62,
63,
64,
39,
67,
40,
68,
41,
42,
71,
43,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 38,
ltop 30,
lbottom 67,
right 39,
rtop 68,
rbottom 40,
parity opposite,
type planar
}
},
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,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 50452, 10, -4 },
{ 15947, 10, -4 },
{ 11482, 10, -4 },
{ 26207, 10, -4 },
{ 11482, 10, -4 },
{ 12939, 10, -4 },
{ 2822, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 28802, 10, -4 },
{ 32223, 10, -4 },
{ 28802, 10, -4 },
{ 42071, 10, -4 },
{ 37463, 10, -4 },
{ 45491, 10, -4 },
{ 37463, 10, -4 },
{ 25795, 10, -4 },
{ 20142, 10, -4 },
{ 6106, 10, -4 },
{ 6106, 10, -4 },
{ 29215, 10, -4 },
{ 20142, 10, -4 },
{ 39063, 10, -4 },
{ 28802, 10, -4 },
{ 14766, 10, -4 },
{ 48642, 10, -4 },
{ 46402, 10, -4 },
{ 5572, 10, -3 },
{ 46402, 10, -4 },
{ 23426, 10, -4 },
{ 58914, 10, -4 },
{ 55463, 10, -4 },
{ 62477, 10, -4 },
{ 55463, 10, -4 },
{ 14766, 10, -4 },
{ 22787, 10, -4 },
{ 11482, 10, -4 },
{ 32087, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 58543, 10, -4 },
{ 65234, 10, -4 },
{ 60234, 10, -4 },
{ 2311, 10, -3 },
{ 34908, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 41184, 10, -4 },
{ 28802, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 46455, 10, -4 },
{ 4633, 10, -3 },
{ 57773, 10, -4 },
{ 4633, 10, -3 },
{ 62881, 10, -4 },
{ 6082, 10, -3 },
{ 68578, 10, -4 },
{ 6082, 10, -3 },
{ 8566, 10, -4 },
{ 14766, 10, -4 },
{ 20966, 10, -4 },
{ 11962, 10, -4 },
{ 6113, 10, -4 },
{ 32087, 10, -4 },
{ 40747, 10, -4 },
{ 22222, 10, -4 },
{ 6113, 10, -4 },
{ 59832, 10, -4 },
{ 714, 10, -2 },
{ 62756, 10, -4 }
},
y {
{ 7743, 10, -4 },
{ 95554, 10, -4 },
{ 120876, 10, -4 },
{ 67364, 10, -4 },
{ 150876, 10, -4 },
{ 78498, 10, -4 },
{ 135876, 10, -4 },
{ 17688, 10, -4 },
{ 32688, 10, -4 },
{ 110876, 10, -4 },
{ 101479, 10, -4 },
{ 120876, 10, -4 },
{ 99743, 10, -4 },
{ 125876, 10, -4 },
{ 90346, 10, -4 },
{ 135876, 10, -4 },
{ 93819, 10, -4 },
{ 125876, 10, -4 },
{ 22688, 10, -4 },
{ 32688, 10, -4 },
{ 84422, 10, -4 },
{ 135876, 10, -4 },
{ 82685, 10, -4 },
{ 140876, 10, -4 },
{ 37688, 10, -4 },
{ 107824, 10, -4 },
{ 120529, 10, -4 },
{ 88379, 10, -4 },
{ 141223, 10, -4 },
{ 22688, 10, -4 },
{ 106095, 10, -4 },
{ 125668, 10, -4 },
{ 96306, 10, -4 },
{ 136084, 10, -4 },
{ 7688, 10, -4 },
{ 76761, 10, -4 },
{ 140876, 10, -4 },
{ 17688, 10, -4 },
{ 22688, 10, -4 },
{ 17688, 10, -4 },
{ 21756, 10, -4 },
{ 14324, 10, -4 },
{ 5664, 10, -4 },
{ 113332, 10, -4 },
{ 111953, 10, -4 },
{ 23765, 10, -4 },
{ 16862, 10, -4 },
{ 38514, 10, -4 },
{ 31612, 10, -4 },
{ 76859, 10, -4 },
{ 147076, 10, -4 },
{ 42438, 10, -4 },
{ 42438, 10, -4 },
{ 113625, 10, -4 },
{ 11433, 10, -3 },
{ 82529, 10, -4 },
{ 147422, 10, -4 },
{ 110859, 10, -4 },
{ 122547, 10, -4 },
{ 95206, 10, -4 },
{ 139205, 10, -4 },
{ 7688, 10, -4 },
{ 1488, 10, -4 },
{ 7688, 10, -4 },
{ 90805, 10, -4 },
{ 123976, 10, -4 },
{ 11488, 10, -4 },
{ 28888, 10, -4 },
{ 62615, 10, -4 },
{ 153976, 10, -4 },
{ 2782, 10, -3 },
{ 14972, 10, -4 },
{ 0, 10, 0 }
},
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
},
aid1 {
1,
1,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
21,
22,
26,
27,
28,
29,
31,
32,
40,
41,
42
},
aid2 {
40,
43,
13,
17,
14,
18,
15,
26,
16,
27,
23,
28,
24,
29,
21,
22,
23,
24,
31,
32,
33,
34,
33,
34,
41,
42,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 816, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07F38004000000000000000000000000001200000003060
C1820000000000C1D400001E04000800000C04C5D804B30FC3000208AC0222F22C008300812428
104988191C08D8082736A25D1284714025E011A8998788E8F48EE000030000180000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-napht
halene-2-carboxylic
acid;1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2
-naphthalenecarboxylic
acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna
phthalene-2-carboxylic
acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyr
imidine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna
phthalene-2-carboxylic
acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidany
l-naphthalene-2-carboxylic
acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-nap
hthoic acid;1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-1
8(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(
13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H
3/b;6-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AQXXZDYPVDOQEE-MXDQRGINSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "594.18245785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H30N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "594.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCCN=C1C=CC2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4
=CC=CC=C43)C(=O)O)O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=C
C4=CC=CC=C43)C(=O)O)O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 159, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "594.18245785"
}
},
count {
heavy-atom 43,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}