PC-Compounds ::= {
{
id {
id cid 57397009
},
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
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40
},
aid2 {
18,
21,
16,
52,
16,
17,
26,
29,
9,
11,
17,
24,
29,
28,
80,
81,
10,
16,
41,
12,
42,
43,
13,
44,
45,
13,
15,
14,
18,
46,
19,
47,
20,
19,
48,
23,
49,
22,
50,
51,
24,
53,
54,
30,
55,
26,
27,
31,
32,
56,
35,
33,
57,
58,
36,
37,
38,
34,
39,
59,
60,
61,
62,
63,
64,
65,
34,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
40,
82,
83,
84,
85
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 17,
lbottom 49,
right 23,
rtop 55,
rbottom 30,
parity opposite,
type planar
},
planar {
left 30,
ltop 23,
lbottom 59,
right 39,
rtop 82,
rbottom 40,
parity opposite,
type planar
},
planar {
left 33,
ltop 27,
lbottom 66,
right 34,
rtop 67,
rbottom 29,
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
},
conformers {
{
x {
{ 89644, 10, -4 },
{ 142266, 10, -4 },
{ 150926, 10, -4 },
{ 150926, 10, -4 },
{ 52771, 10, -4 },
{ 133606, 10, -4 },
{ 54525, 10, -4 },
{ 91554, 10, -4 },
{ 133606, 10, -4 },
{ 124946, 10, -4 },
{ 124946, 10, -4 },
{ 116285, 10, -4 },
{ 116285, 10, -4 },
{ 107346, 10, -4 },
{ 107346, 10, -4 },
{ 142266, 10, -4 },
{ 142266, 10, -4 },
{ 98285, 10, -4 },
{ 98285, 10, -4 },
{ 142266, 10, -4 },
{ 80965, 10, -4 },
{ 72324, 10, -4 },
{ 150926, 10, -4 },
{ 63644, 10, -4 },
{ 16105, 10, -4 },
{ 62561, 10, -4 },
{ 22014, 10, -4 },
{ 82893, 10, -4 },
{ 47805, 10, -4 },
{ 150926, 10, -4 },
{ 6163, 10, -4 },
{ 20137, 10, -4 },
{ 31955, 10, -4 },
{ 37864, 10, -4 },
{ 69966, 10, -4 },
{ 74233, 10, -4 },
{ 77893, 10, -4 },
{ 87893, 10, -4 },
{ 159587, 10, -4 },
{ 159587, 10, -4 },
{ 138975, 10, -4 },
{ 128931, 10, -4 },
{ 12096, 10, -3 },
{ 12096, 10, -3 },
{ 128931, 10, -4 },
{ 107418, 10, -4 },
{ 107418, 10, -4 },
{ 92928, 10, -4 },
{ 136897, 10, -4 },
{ 84932, 10, -4 },
{ 76961, 10, -4 },
{ 147635, 10, -4 },
{ 68357, 10, -4 },
{ 76328, 10, -4 },
{ 156296, 10, -4 },
{ 13605, 10, -4 },
{ 16452, 10, -4 },
{ 23746, 10, -4 },
{ 145557, 10, -4 },
{ 5492, 10, -4 },
{ 0, 10, 0 },
{ 6835, 10, -4 },
{ 2581, 10, -3 },
{ 22637, 10, -4 },
{ 14463, 10, -4 },
{ 34455, 10, -4 },
{ 35364, 10, -4 },
{ 74133, 10, -4 },
{ 74558, 10, -4 },
{ 658, 10, -2 },
{ 71133, 10, -4 },
{ 68864, 10, -4 },
{ 77333, 10, -4 },
{ 83263, 10, -4 },
{ 74793, 10, -4 },
{ 72524, 10, -4 },
{ 82524, 10, -4 },
{ 90993, 10, -4 },
{ 93263, 10, -4 },
{ 96923, 10, -4 },
{ 91554, 10, -4 },
{ 164956, 10, -4 },
{ 153387, 10, -4 },
{ 159587, 10, -4 },
{ 165787, 10, -4 }
},
y {
{ 45959, 10, -4 },
{ 762, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 62841, 10, -4 },
{ 512, 10, -2 },
{ 46756, 10, -4 },
{ 122085, 10, -4 },
{ 612, 10, -2 },
{ 662, 10, -2 },
{ 462, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 45853, 10, -4 },
{ 66547, 10, -4 },
{ 662, 10, -2 },
{ 462, 10, -2 },
{ 50992, 10, -4 },
{ 61408, 10, -4 },
{ 362, 10, -2 },
{ 50925, 10, -4 },
{ 45892, 10, -4 },
{ 312, 10, -2 },
{ 50858, 10, -4 },
{ 68129, 10, -4 },
{ 60799, 10, -4 },
{ 60062, 10, -4 },
{ 117085, 10, -4 },
{ 54161, 10, -4 },
{ 212, 10, -2 },
{ 67046, 10, -4 },
{ 7728, 10, -3 },
{ 61145, 10, -4 },
{ 53078, 10, -4 },
{ 67519, 10, -4 },
{ 112085, 10, -4 },
{ 125745, 10, -4 },
{ 108425, 10, -4 },
{ 162, 10, -2 },
{ 62, 10, -2 },
{ 581, 10, -2 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ 4145, 10, -3 },
{ 4145, 10, -3 },
{ 39654, 10, -4 },
{ 72746, 10, -4 },
{ 64529, 10, -4 },
{ 331, 10, -2 },
{ 5569, 10, -3 },
{ 55659, 10, -4 },
{ 793, 10, -2 },
{ 41127, 10, -4 },
{ 41158, 10, -4 },
{ 343, 10, -2 },
{ 62455, 10, -4 },
{ 57322, 10, -4 },
{ 54108, 10, -4 },
{ 181, 10, -2 },
{ 73209, 10, -4 },
{ 66374, 10, -4 },
{ 60882, 10, -4 },
{ 7478, 10, -3 },
{ 82954, 10, -4 },
{ 7978, 10, -3 },
{ 66819, 10, -4 },
{ 47404, 10, -4 },
{ 62928, 10, -4 },
{ 71686, 10, -4 },
{ 72111, 10, -4 },
{ 117454, 10, -4 },
{ 108985, 10, -4 },
{ 106716, 10, -4 },
{ 128845, 10, -4 },
{ 131115, 10, -4 },
{ 122645, 10, -4 },
{ 105325, 10, -4 },
{ 103055, 10, -4 },
{ 111525, 10, -4 },
{ 118985, 10, -4 },
{ 128285, 10, -4 },
{ 193, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
9,
12,
12,
13,
14,
15,
18,
24
},
aid2 {
26,
29,
24,
29,
16,
13,
15,
14,
18,
19,
19,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 817, 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 7
},
{
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 10
},
{
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 '00000371F07F38000000000000000000000000000001600000003C40
00000000000000B1C000001E00100800000DACE19E06328E93481640A803A5F25C048288202B60
20089801BF4CD80E2632C4B13B8F7828E6D611D8A987FAC8B08EA0000100001000004000020000
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 "(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-
methylpent-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic
acid;2-methylpropan-2-amine"
},
{
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 "(3S)-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-4-oxazolyl
]ethoxy]-2-[(2E,4E)-1-oxohexa-2,4-dienyl]-3,4-dihydro-1H-isoquinoline-3-carbox
ylic acid;2-methyl-2-propanamine"
},
{
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 "(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[
2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dih
ydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine"
},
{
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 "(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-
methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carbo
xylic acid;2-methylpropan-2-amine"
},
{
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 "(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-
methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carbo
xylic acid;2-methylpropan-2-amine"
},
{
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 "tert-butylamine;(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-
methyl-2-[(E)-4-methylpent-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinol
ine-3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34N2O5.C4H11N/c1-5-6-7-11-27(31)30-18-22-16-2
3(13-12-21(22)17-25(30)28(32)33)34-15-14-24-20(4)35-26(29-24)10-8-9-19(2)3;1-4
(2,3)5/h5-8,10-13,16,19,25H,9,14-15,17-18H2,1-4H3,(H,32,33);5H2,1-3H3/b6-5+,10
-8+,11-7+;/t25-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZWOZNKRLUBGDAD-XHKITAOQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.33592154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H45N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC=CC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)C=CC
C(C)C)C.CC(C)(C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C=C/C(=O)N1CC2=C(C[C@H]1C(=O)O)C=CC(=C2)OCCC3=C(OC(=
N3)/C=C/CC(C)C)C.CC(C)(C)N"
},
{
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 { 119, 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 "551.33592154"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}