PC-Compounds ::= {
{
id {
id cid 23670524
},
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 {
na,
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,
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
},
charge {
{
aid 1,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
35,
35,
35
},
aid2 {
4,
19,
22,
16,
34,
34,
20,
32,
62,
8,
9,
10,
36,
11,
14,
37,
13,
16,
38,
12,
39,
40,
12,
41,
42,
43,
44,
15,
17,
45,
15,
46,
47,
20,
24,
48,
19,
21,
28,
49,
25,
50,
29,
23,
51,
52,
23,
26,
53,
54,
55,
27,
56,
27,
30,
31,
34,
57,
58,
59,
60,
61,
33,
63,
35,
64,
65,
66,
67,
68,
33,
69,
70,
71,
72,
73
},
order {
ionic,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 15,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 28,
bottom 21,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 25,
bottom 18,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 26,
bottom 23,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 22,
top 31,
bottom 34,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 17,
ltop 13,
lbottom 48,
right 24,
rtop 56,
rbottom 27,
parity opposite,
type planar
},
planar {
left 25,
ltop 19,
lbottom 30,
right 27,
rtop 58,
rbottom 24,
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 {
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 141719, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 142045, 10, -4 },
{ 142045, 10, -4 },
{ 147882, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 133629, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 14841, 10, -3 },
{ 14341, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 133483, 10, -4 },
{ 133483, 10, -4 },
{ 118554, 10, -4 },
{ 147419, 10, -4 },
{ 139535, 10, -4 },
{ 139535, 10, -4 },
{ 147419, 10, -4 },
{ 15249, 10, -3 },
{ 15249, 10, -3 },
{ 109893, 10, -4 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 106603, 10, -4 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 62002, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 97942, 10, -4 },
{ 5135, 10, -3 },
{ 89282, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 143008, 10, -4 },
{ 129021, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 154576, 10, -4 },
{ 145932, 10, -4 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ -3512, 10, -4 },
{ -8512, 10, -4 },
{ 11488, 10, -4 },
{ -8512, 10, -4 },
{ 6488, 10, -4 },
{ 742, 10, -3 },
{ -8512, 10, -4 },
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ -5465, 10, -4 },
{ -21559, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -23512, 10, -4 },
{ -18512, 10, -4 },
{ 6488, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ -3512, 10, -4 },
{ 11488, 10, -4 },
{ 11488, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ 11488, 10, -4 },
{ 21433, 10, -4 },
{ -18512, 10, -4 },
{ -18512, 10, -4 },
{ 14852, 10, -4 },
{ 23512, 10, -4 },
{ -3512, 10, -4 },
{ -23512, 10, -4 },
{ -6, 10, -3 },
{ -26964, 10, -4 },
{ -412, 10, -4 },
{ -2373, 10, -4 },
{ 204, 10, -4 },
{ -27229, 10, -4 },
{ -24652, 10, -4 },
{ -17659, 10, -4 },
{ -9365, 10, -4 },
{ -11612, 10, -4 },
{ -29712, 10, -4 },
{ -21612, 10, -4 },
{ 2688, 10, -4 },
{ 3388, 10, -4 },
{ -9712, 10, -4 },
{ 16237, 10, -4 },
{ 16237, 10, -4 },
{ 738, 10, -4 },
{ 12314, 10, -4 },
{ 5411, 10, -4 },
{ -14712, 10, -4 },
{ -11612, 10, -4 },
{ 2688, 10, -4 },
{ 6118, 10, -4 },
{ 14588, 10, -4 },
{ 16857, 10, -4 },
{ 1356, 10, -4 },
{ 25582, 10, -4 },
{ -24338, 10, -4 },
{ -17436, 10, -4 },
{ -18512, 10, -4 },
{ -24712, 10, -4 },
{ -18512, 10, -4 },
{ 14204, 10, -4 },
{ 29176, 10, -4 },
{ -18143, 10, -4 },
{ -26612, 10, -4 },
{ -28882, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
13,
18,
19,
20,
22,
26,
29,
32
},
aid2 {
20,
32,
36,
37,
16,
17,
28,
25,
29,
53,
31,
33,
33
}
}
}
}
}
},
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 { 837, 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 4
},
{
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 1
},
{
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 '00000371F07A38200000000000000000000000000001E20000002440
00000000000040018000001E00100000000D1CE196063E8892C99400A803B4F74C008280203702
2008D9A1B864D80824F6C0B5B186110865B000C8E98798C9E08E80000000000000000000000000
000000000008000000'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;(2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3aR,4S,5S,7aS)-4-
(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-1-ethyl-buta-1,
3-dienyl]-5-methyl-tetrahydropyran-2-yl]propanoate"
},
{
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;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-
[oxo(1H-pyrrol-2-yl)methyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-die
n-3-yl]-5-methyl-2-oxanyl]propanoate"
},
{
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;(2R)-2-[(2R,5S,6R)-6-[(
3E,5E)-6-[(3aR,4S,5S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate"
},
{
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;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-
(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-
yl]-5-methyloxan-2-yl]propanoate"
},
{
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;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-
(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3
-yl]-5-methyl-oxan-2-yl]propanoate"
},
{
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;(2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3aR,4S,5S,7aS)-4-
(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-1-ethyl-buta-1,
3-dienyl]-5-methyl-tetrahydropyran-2-yl]propionate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H39NO4.Na/c1-4-20(28-18(2)13-16-25(34-28)19(3)
29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24;/h5,7-8,
10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33);/q;+1/p-
1/b10-5+,20-8+;/t18-,19+,21-,22+,23+,25+,26+,28+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CTADJXGYSIFIAD-AAHXXMDQSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.26985298"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H38NNaO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=CC=CC1C=CC2CCCC2C1C(=O)C3=CC=CN3)C4C(CCC(O4)C(C)C(=O)
[O-])C.[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(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)C3=CC=CN
3)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)[O-])C.[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 { 822, 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 "487.26985298"
}
},
count {
heavy-atom 35,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 9
}
}
}