PC-Compounds ::= {
{
id {
id cid 57395238
},
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
},
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,
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,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
18,
21,
16,
51,
16,
17,
26,
28,
9,
11,
17,
24,
28,
25,
70,
71,
10,
16,
40,
12,
41,
42,
13,
43,
44,
13,
15,
14,
18,
45,
19,
46,
20,
19,
47,
23,
48,
22,
49,
50,
24,
52,
53,
27,
54,
26,
29,
30,
31,
32,
36,
55,
34,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
35,
37,
38,
68,
35,
69,
72,
39,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 17,
lbottom 48,
right 23,
rtop 54,
rbottom 27,
parity opposite,
type planar
},
planar {
left 27,
ltop 23,
lbottom 55,
right 36,
rtop 73,
rbottom 39,
parity opposite,
type planar
},
planar {
left 34,
ltop 28,
lbottom 69,
right 35,
rtop 72,
rbottom 33,
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
},
conformers {
{
x {
{ 78542, 10, -4 },
{ 131163, 10, -4 },
{ 139824, 10, -4 },
{ 139824, 10, -4 },
{ 41669, 10, -4 },
{ 122503, 10, -4 },
{ 43422, 10, -4 },
{ 86002, 10, -4 },
{ 122503, 10, -4 },
{ 113843, 10, -4 },
{ 113843, 10, -4 },
{ 105182, 10, -4 },
{ 105182, 10, -4 },
{ 96243, 10, -4 },
{ 96243, 10, -4 },
{ 131163, 10, -4 },
{ 131163, 10, -4 },
{ 87182, 10, -4 },
{ 87182, 10, -4 },
{ 131163, 10, -4 },
{ 69862, 10, -4 },
{ 61221, 10, -4 },
{ 139824, 10, -4 },
{ 52542, 10, -4 },
{ 77342, 10, -4 },
{ 51458, 10, -4 },
{ 139824, 10, -4 },
{ 36702, 10, -4 },
{ 68682, 10, -4 },
{ 72342, 10, -4 },
{ 82342, 10, -4 },
{ 58864, 10, -4 },
{ 10911, 10, -4 },
{ 26761, 10, -4 },
{ 20852, 10, -4 },
{ 148484, 10, -4 },
{ 5002, 10, -4 },
{ 6879, 10, -4 },
{ 148484, 10, -4 },
{ 127872, 10, -4 },
{ 117828, 10, -4 },
{ 109857, 10, -4 },
{ 109857, 10, -4 },
{ 117828, 10, -4 },
{ 96315, 10, -4 },
{ 96315, 10, -4 },
{ 81825, 10, -4 },
{ 125794, 10, -4 },
{ 73829, 10, -4 },
{ 65858, 10, -4 },
{ 136533, 10, -4 },
{ 57254, 10, -4 },
{ 65225, 10, -4 },
{ 145193, 10, -4 },
{ 134454, 10, -4 },
{ 65582, 10, -4 },
{ 63312, 10, -4 },
{ 71782, 10, -4 },
{ 77711, 10, -4 },
{ 69242, 10, -4 },
{ 66972, 10, -4 },
{ 76972, 10, -4 },
{ 85442, 10, -4 },
{ 87711, 10, -4 },
{ 6303, 10, -3 },
{ 63455, 10, -4 },
{ 54697, 10, -4 },
{ 13411, 10, -4 },
{ 24261, 10, -4 },
{ 91372, 10, -4 },
{ 86002, 10, -4 },
{ 23352, 10, -4 },
{ 153853, 10, -4 },
{ 10004, 10, -4 },
{ 1338, 10, -4 },
{ 0, 10, 0 },
{ 1205, 10, -4 },
{ 4379, 10, -4 },
{ 12552, 10, -4 },
{ 142284, 10, -4 },
{ 148484, 10, -4 },
{ 154684, 10, -4 }
},
y {
{ 45959, 10, -4 },
{ 762, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 62841, 10, -4 },
{ 512, 10, -2 },
{ 46756, 10, -4 },
{ 118434, 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 },
{ 113434, 10, -4 },
{ 60799, 10, -4 },
{ 212, 10, -2 },
{ 54161, 10, -4 },
{ 108434, 10, -4 },
{ 122094, 10, -4 },
{ 104773, 10, -4 },
{ 67519, 10, -4 },
{ 60062, 10, -4 },
{ 53078, 10, -4 },
{ 61145, 10, -4 },
{ 162, 10, -2 },
{ 68129, 10, -4 },
{ 5091, 10, -3 },
{ 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 },
{ 181, 10, -2 },
{ 113803, 10, -4 },
{ 105334, 10, -4 },
{ 103064, 10, -4 },
{ 125194, 10, -4 },
{ 127463, 10, -4 },
{ 118994, 10, -4 },
{ 101673, 10, -4 },
{ 99404, 10, -4 },
{ 107873, 10, -4 },
{ 62928, 10, -4 },
{ 71686, 10, -4 },
{ 72111, 10, -4 },
{ 65735, 10, -4 },
{ 47404, 10, -4 },
{ 115334, 10, -4 },
{ 124634, 10, -4 },
{ 66819, 10, -4 },
{ 193, 10, -2 },
{ 71793, 10, -4 },
{ 73131, 10, -4 },
{ 64466, 10, -4 },
{ 5341, 10, -3 },
{ 45237, 10, -4 },
{ 48411, 10, -4 },
{ 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,
28,
24,
28,
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 { 802, 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 9
},
{
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 '00000371F07B38000000000000000000000000000001600000003C40
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)-3-
methylbut-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)-3-methylbut-1-enyl]-4-oxazolyl]
ethoxy]-2-[(2E,4E)-1-oxohexa-2,4-dienyl]-3,4-dihydro-1H-isoquinoline-3-carboxy
lic 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)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihy
dro-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)-3-
methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carbox
ylic 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)-3-
methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carbox
ylic 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)-3-methylbut-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoli
ne-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/C27H32N2O5.C4H11N/c1-5-6-7-8-26(30)29-17-21-15-22
(11-10-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-25(28-23)12-9-18(2)3;1-4(2,
3)5/h5-12,15,18,24H,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b6-5+,8-7+,12-9+;/
t24-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AKXRQCXICDJIPB-ZOMMWANESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.32027148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H43N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.7"
},
{
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.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/C(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 "537.32027148"
}
},
count {
heavy-atom 39,
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
}
}
}