PC-Compounds ::= {
{
id {
id cid 57398720
},
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
},
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,
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,
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,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
18,
21,
16,
54,
16,
17,
30,
33,
9,
11,
17,
27,
33,
35,
84,
85,
10,
16,
43,
12,
44,
45,
13,
46,
47,
13,
15,
14,
18,
48,
19,
49,
20,
19,
50,
25,
51,
23,
52,
53,
24,
28,
29,
55,
27,
56,
57,
26,
58,
59,
32,
60,
31,
61,
62,
30,
63,
64,
65,
66,
67,
68,
36,
34,
69,
37,
70,
34,
71,
38,
39,
40,
72,
73,
74,
41,
42,
75,
76,
77,
78,
79,
80,
81,
82,
83,
86,
87,
88,
89,
90,
91
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 17,
lbottom 51,
right 25,
rtop 60,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 26,
lbottom 69,
right 34,
rtop 71,
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,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
conformers {
{
x {
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{ 147013, 10, -4 },
{ 155674, 10, -4 },
{ 155674, 10, -4 },
{ 57519, 10, -4 },
{ 138353, 10, -4 },
{ 59272, 10, -4 },
{ 97842, 10, -4 },
{ 138353, 10, -4 },
{ 129693, 10, -4 },
{ 129693, 10, -4 },
{ 121033, 10, -4 },
{ 121033, 10, -4 },
{ 112093, 10, -4 },
{ 112093, 10, -4 },
{ 147013, 10, -4 },
{ 147013, 10, -4 },
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{ 103033, 10, -4 },
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{ 10911, 10, -4 },
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{ 20852, 10, -4 },
{ 155674, 10, -4 },
{ 26761, 10, -4 },
{ 68392, 10, -4 },
{ 5002, 10, -4 },
{ 6879, 10, -4 },
{ 67308, 10, -4 },
{ 36702, 10, -4 },
{ 155674, 10, -4 },
{ 52552, 10, -4 },
{ 42611, 10, -4 },
{ 89182, 10, -4 },
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{ 164334, 10, -4 },
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{ 112165, 10, -4 },
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{ 1912, 10, -3 },
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{ 0, 10, 0 },
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{ 170534, 10, -4 },
{ 176094, 10, -4 },
{ 178363, 10, -4 },
{ 169894, 10, -4 }
},
y {
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{ 762, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 62841, 10, -4 },
{ 512, 10, -2 },
{ 46756, 10, -4 },
{ 119241, 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 },
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{ 45892, 10, -4 },
{ 68129, 10, -4 },
{ 312, 10, -2 },
{ 60062, 10, -4 },
{ 50858, 10, -4 },
{ 75113, 10, -4 },
{ 57894, 10, -4 },
{ 60799, 10, -4 },
{ 61145, 10, -4 },
{ 212, 10, -2 },
{ 54161, 10, -4 },
{ 53078, 10, -4 },
{ 114241, 10, -4 },
{ 67519, 10, -4 },
{ 162, 10, -2 },
{ 109241, 10, -4 },
{ 122901, 10, -4 },
{ 105581, 10, -4 },
{ 62, 10, -2 },
{ 212, 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 },
{ 72719, 10, -4 },
{ 41127, 10, -4 },
{ 41158, 10, -4 },
{ 70868, 10, -4 },
{ 74082, 10, -4 },
{ 343, 10, -2 },
{ 57322, 10, -4 },
{ 54108, 10, -4 },
{ 78776, 10, -4 },
{ 80115, 10, -4 },
{ 71449, 10, -4 },
{ 60394, 10, -4 },
{ 52221, 10, -4 },
{ 55395, 10, -4 },
{ 66819, 10, -4 },
{ 181, 10, -2 },
{ 47404, 10, -4 },
{ 62928, 10, -4 },
{ 71686, 10, -4 },
{ 72111, 10, -4 },
{ 114611, 10, -4 },
{ 106141, 10, -4 },
{ 103872, 10, -4 },
{ 126001, 10, -4 },
{ 128271, 10, -4 },
{ 119801, 10, -4 },
{ 102481, 10, -4 },
{ 100212, 10, -4 },
{ 108681, 10, -4 },
{ 116141, 10, -4 },
{ 125441, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 15831, 10, -4 },
{ 243, 10, -2 },
{ 26569, 10, -4 }
},
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,
27
},
aid2 {
30,
33,
27,
33,
16,
13,
15,
14,
18,
19,
19,
30
}
}
}
}
}
},
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 { 872, 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 11
},
{
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)-5-methylhexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(
E)-5-methylhex-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carbox
ylic 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)-5-methylhex-1-enyl]-4-oxazolyl]
ethoxy]-2-[(2E)-5-methyl-1-oxohexa-2,4-dienyl]-3,4-dihydro-1H-isoquinoline-3-c
arboxylic 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)-5-methylhexa-2,4-dienoyl]-7-[2-
[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydr
o-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)-5-methylhexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(
E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-c
arboxylic 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)-5-methylhexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(
E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-c
arboxylic 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)-5-methylhexa-2,4-dienoyl]-7-[
2-[5-methyl-2-[(E)-5-methylhex-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoqu
inoline-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/C30H38N2O5.C4H11N/c1-20(2)9-6-7-11-28-31-26(22(5)
37-28)15-16-36-25-14-13-23-18-27(30(34)35)32(19-24(23)17-25)29(33)12-8-10-21(3
)4;1-4(2,3)5/h7-8,10-14,17,20,27H,6,9,15-16,18-19H2,1-5H3,(H,34,35);5H2,1-3H3/
b11-7+,12-8+;/t27-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVDWSUSFZJNVOI-WIWNYAJDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "579.36722167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H49N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "579.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(N=C(O1)C=CCCC(C)C)CCOC2=CC3=C(CC(N(C3)C(=O)C=CC=C(C)
C)C(=O)O)C=C2.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 "CC1=C(N=C(O1)/C=C/CCC(C)C)CCOC2=CC3=C(C[C@H](N(C3)C(=O)/C=
C/C=C(C)C)C(=O)O)C=C2.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 "579.36722167"
}
},
count {
heavy-atom 42,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}