PC-Compounds ::= {
{
id {
id cid 60196288
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
ca,
f,
f,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 8,
value -1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
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,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
60,
60,
60,
61,
61,
61
},
aid2 {
58,
59,
40,
102,
41,
103,
56,
108,
57,
109,
62,
62,
63,
63,
20,
26,
21,
27,
16,
17,
20,
64,
18,
19,
21,
65,
17,
66,
67,
68,
69,
19,
70,
71,
72,
73,
22,
23,
24,
30,
25,
31,
28,
32,
29,
33,
28,
34,
29,
35,
36,
37,
38,
74,
39,
75,
46,
47,
48,
49,
42,
76,
43,
77,
44,
78,
45,
79,
40,
80,
41,
81,
50,
82,
51,
83,
44,
84,
45,
85,
86,
87,
52,
88,
53,
89,
54,
90,
55,
91,
56,
92,
93,
57,
94,
95,
58,
96,
58,
97,
59,
98,
59,
99,
60,
100,
61,
101,
62,
104,
105,
63,
106,
107
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 40,
above 4,
top 38,
bottom 50,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 51,
bottom 39,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 60,
bottom 50,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 61,
bottom 51,
below 101,
parity counterclockwise,
type tetrahedral
},
planar {
left 30,
ltop 22,
lbottom 74,
right 38,
rtop 80,
rbottom 40,
parity opposite,
type planar
},
planar {
left 31,
ltop 23,
lbottom 75,
right 39,
rtop 81,
rbottom 41,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
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{ 4666, 10, -3 },
{ 219865, 10, -4 },
{ 81301, 10, -4 },
{ 185224, 10, -4 },
{ 98622, 10, -4 },
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{ 173273, 10, -4 }
},
y {
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{ -567, 10, -3 },
{ -2067, 10, -3 },
{ -2067, 10, -3 },
{ -1067, 10, -3 },
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{ -567, 10, -3 },
{ -567, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
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{ -26016, 10, -4 },
{ -5323, 10, -4 },
{ -5323, 10, -4 },
{ -1067, 10, -3 },
{ -1067, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -20878, 10, -4 },
{ -20878, 10, -4 },
{ -10462, 10, -4 },
{ -10462, 10, -4 },
{ 933, 10, -3 },
{ 933, 10, -3 },
{ 933, 10, -3 },
{ 933, 10, -3 },
{ -1067, 10, -3 },
{ -1067, 10, -3 },
{ 1933, 10, -3 },
{ 1933, 10, -3 },
{ 1933, 10, -3 },
{ 1933, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ 2433, 10, -3 },
{ 2433, 10, -3 },
{ -1067, 10, -3 },
{ -1067, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -19681, 10, -4 },
{ -19681, 10, -4 },
{ -38315, 10, -4 },
{ -38315, 10, -4 },
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{ -19564, 10, -4 },
{ -2779, 10, -3 },
{ -38315, 10, -4 },
{ -38315, 10, -4 },
{ 53, 10, -3 },
{ 53, 10, -3 },
{ -32216, 10, -4 },
{ -32216, 10, -4 },
{ 876, 10, -4 },
{ 876, 10, -4 },
{ -1687, 10, -3 },
{ -1687, 10, -3 },
{ -257, 10, -3 },
{ -257, 10, -3 },
{ -23999, 10, -4 },
{ -23999, 10, -4 },
{ -7341, 10, -4 },
{ -7341, 10, -4 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ 2243, 10, -3 },
{ 2243, 10, -3 },
{ 2243, 10, -3 },
{ 2243, 10, -3 },
{ -257, 10, -3 },
{ -257, 10, -3 },
{ 743, 10, -3 },
{ 743, 10, -3 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ -15419, 10, -4 },
{ 743, 10, -3 },
{ 743, 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,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down
},
aid1 {
12,
12,
13,
13,
20,
21,
22,
23,
24,
25,
26,
26,
27,
27,
28,
29,
32,
32,
33,
33,
34,
35,
36,
37,
40,
41,
42,
43,
46,
47,
48,
49,
52,
53,
54,
55,
56,
57
},
aid2 {
20,
26,
21,
27,
22,
23,
24,
25,
28,
29,
28,
34,
29,
35,
36,
37,
46,
47,
48,
49,
42,
43,
44,
45,
4,
5,
44,
45,
52,
53,
54,
55,
58,
58,
59,
59,
6,
7
}
}
}
}
}
},
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 { 626, 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 "2021.05.07"
},
value ival 12
},
{
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 4
},
{
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 14
},
{
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 '00000371F07F3D800000080000000000000018300000000000003C78
C1820000000000B1FE00001F00000800000D1CA19E0A30C8F2081200A80324F24C008280202102
200898213064980834F6C0919184700865A000C8D80798ECC44E80000000000200000000000000
040000000000000000'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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-qu
inolyl]-3,5-dihydroxy-hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)
-3-quinolyl]-3,5-dihydroxy-hept-6-enoate"
},
{
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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-qu
inolinyl]-3,5-dihydroxy-6-heptenoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl
)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate"
},
{
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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-
(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R)
-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate"
},
{
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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quino
lin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl
)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate"
},
{
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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quino
lin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluoroph
enyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate"
},
{
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 "calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-qu
inolyl]-3,5-dihydroxy-hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)
-3-quinolyl]-3,5-dihydroxy-hept-6-enoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-
2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,
16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t18?,19-;18-,19-;/
m11./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHGYHLPFVJEAOC-MPIQFQCGSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "880.2848136"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H46CaF2N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "881.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=
C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)
C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/C(C[C@H](CC(=O)[O-])O)O)C4=CC=C(C
=C4)F.[Ca+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 { 187, 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 "880.2848136"
}
},
count {
heavy-atom 63,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}