PC-Compounds ::= {
{
id {
id cid 23663976
},
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
},
element {
na,
f,
o,
o,
o,
o,
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,
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 1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29
},
aid2 {
5,
30,
19,
55,
22,
56,
31,
31,
8,
9,
10,
14,
15,
32,
11,
13,
12,
17,
12,
16,
18,
21,
33,
34,
35,
36,
37,
38,
39,
25,
26,
23,
40,
24,
41,
20,
21,
42,
22,
43,
44,
45,
27,
46,
24,
47,
48,
28,
49,
29,
50,
31,
51,
52,
30,
53,
30,
54
},
order {
ionic,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 20,
bottom 21,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 27,
bottom 20,
below 46,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 9,
lbottom 33,
right 21,
rtop 45,
rbottom 19,
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
},
conformers {
{
x {
{ 122619, 10, -4 },
{ 59209, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 43211, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59674, 10, -4 },
{ 43211, 10, -4 },
{ 97619, 10, -4 },
{ 62781, 10, -4 },
{ 46318, 10, -4 },
{ 56103, 10, -4 },
{ 107619, 10, -4 },
{ 51815, 10, -4 },
{ 65719, 10, -4 },
{ 38596, 10, -4 },
{ 3907, 10, -3 },
{ 47826, 10, -4 },
{ 58396, 10, -4 },
{ 65741, 10, -4 },
{ 60953, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 74519, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 64519, 10, -4 },
{ 98819, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 63815, 10, -4 },
{ 37144, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 68848, 10, -4 },
{ 42177, 10, -4 },
{ 88819, 10, -4 },
{ 103819, 10, -4 }
},
y {
{ -40355, 10, -4 },
{ 40355, 10, -4 },
{ -5714, 10, -4 },
{ -14374, 10, -4 },
{ -40355, 10, -4 },
{ -23034, 10, -4 },
{ -13761, 10, -4 },
{ -23266, 10, -4 },
{ -5714, 10, -4 },
{ -10714, 10, -4 },
{ 2334, 10, -4 },
{ -714, 10, -4 },
{ -5714, 10, -4 },
{ -30709, 10, -4 },
{ -25328, 10, -4 },
{ 11839, 10, -4 },
{ -15714, 10, -4 },
{ 4286, 10, -4 },
{ -14374, 10, -4 },
{ -23034, 10, -4 },
{ -14374, 10, -4 },
{ -23034, 10, -4 },
{ -10714, 10, -4 },
{ -714, 10, -4 },
{ 13901, 10, -4 },
{ 19282, 10, -4 },
{ -31694, 10, -4 },
{ 23406, 10, -4 },
{ 28787, 10, -4 },
{ 30849, 10, -4 },
{ -31694, 10, -4 },
{ -29159, 10, -4 },
{ -344, 10, -4 },
{ -26568, 10, -4 },
{ -35324, 10, -4 },
{ -3485, 10, -3 },
{ -31395, 10, -4 },
{ -26607, 10, -4 },
{ -19262, 10, -4 },
{ -21914, 10, -4 },
{ 10486, 10, -4 },
{ -9004, 10, -4 },
{ -25155, 10, -4 },
{ -2914, 10, -3 },
{ -19743, 10, -4 },
{ -23034, 10, -4 },
{ -13814, 10, -4 },
{ 2386, 10, -4 },
{ 9286, 10, -4 },
{ 18003, 10, -4 },
{ -33815, 10, -4 },
{ -378, 10, -2 },
{ 24685, 10, -4 },
{ 33402, 10, -4 },
{ -5714, 10, -4 },
{ -14374, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
10,
11,
12,
16,
16,
17,
18,
19,
22,
23,
25,
26,
28,
29
},
aid2 {
9,
10,
11,
12,
17,
12,
18,
25,
26,
23,
24,
3,
4,
24,
28,
29,
30,
30
}
}
}
}
}
},
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 { 596, 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 5
},
{
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 2
},
{
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 8
},
{
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 '00000371E07A39200000000000000000000000000001600000003060
0000000000005801F400001F00000800000C3CE19E0E32C8F30C1200A80324F24C008280202102
2008D8213864980834F6C0919184700865A000C8D80798ECC44E80000000000200000000000000
040000000000000000'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 "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2
-yl]-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 "2021.10.14"
},
value sval "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-ind
olyl]-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 "2021.10.14"
},
value sval "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl
)-1-propan-2-ylindol-2-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 "2021.10.14"
},
value sval "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-
2-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 "2021.10.14"
},
value sval "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol
-2-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 "2021.10.14"
},
value sval "sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2
-yl]-3,5-dihydroxy-hept-6-enoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7
-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H
,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZGGHKIMDNBDHJB-NRFPMOEYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.16653072"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H25FNNaO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3
)F.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3
=CC=C(C=C3)F.[Na+]"
},
{
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 { 855, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.16653072"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}