PC-Compounds ::= {
{
id {
id cid 56926356
},
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
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36
},
aid2 {
22,
28,
13,
21,
23,
37,
75,
10,
15,
42,
13,
17,
27,
12,
23,
57,
20,
21,
60,
11,
13,
38,
14,
39,
40,
16,
21,
41,
25,
43,
44,
22,
45,
46,
26,
47,
48,
23,
49,
50,
19,
20,
51,
52,
24,
53,
54,
55,
56,
58,
59,
28,
29,
61,
62,
63,
30,
31,
64,
65,
66,
32,
33,
67,
35,
68,
36,
69,
34,
70,
34,
71,
72,
37,
73,
37,
74
},
order {
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 21,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 46141, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2822, 10, -3 },
{ 37161, 10, -4 },
{ 2814, 10, -3 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 31951, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 80622, 10, -4 },
{ 4269, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 66592, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 66592, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 51546, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 22887, 10, -4 },
{ 37185, 10, -4 },
{ 22759, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 129292, 10, -4 }
},
y {
{ -9654, 10, -4 },
{ 35346, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ -9654, 10, -4 },
{ 10346, 10, -4 },
{ 20346, 10, -4 },
{ 10346, 10, -4 },
{ -9654, 10, -4 },
{ 20346, 10, -4 },
{ 25346, 10, -4 },
{ 5346, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 5346, 10, -4 },
{ 10346, 10, -4 },
{ 25346, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ -19654, 10, -4 },
{ -4654, 10, -4 },
{ -4654, 10, -4 },
{ 20346, 10, -4 },
{ -24654, 10, -4 },
{ 40346, 10, -4 },
{ 5346, 10, -4 },
{ 10346, 10, -4 },
{ -19654, 10, -4 },
{ -35069, 10, -4 },
{ 10346, 10, -4 },
{ -4654, 10, -4 },
{ -24722, 10, -4 },
{ -40346, 10, -4 },
{ -35138, 10, -4 },
{ 5346, 10, -4 },
{ -9654, 10, -4 },
{ -4654, 10, -4 },
{ 17246, 10, -4 },
{ 26423, 10, -4 },
{ 1952, 10, -3 },
{ 11546, 10, -4 },
{ 7246, 10, -4 },
{ 3427, 10, -3 },
{ 41172, 10, -4 },
{ 11172, 10, -4 },
{ 427, 10, -3 },
{ 15096, 10, -4 },
{ 15096, 10, -4 },
{ 30096, 10, -4 },
{ 30096, 10, -4 },
{ -29403, 10, -4 },
{ -29403, 10, -4 },
{ -14904, 10, -4 },
{ -14904, 10, -4 },
{ -2548, 10, -3 },
{ -18577, 10, -4 },
{ 7246, 10, -4 },
{ -3577, 10, -4 },
{ -1048, 10, -3 },
{ -6554, 10, -4 },
{ 45716, 10, -4 },
{ 43446, 10, -4 },
{ 34977, 10, -4 },
{ 10346, 10, -4 },
{ 4146, 10, -4 },
{ 10346, 10, -4 },
{ -38106, 10, -4 },
{ 16546, 10, -4 },
{ -7754, 10, -4 },
{ -2156, 10, -3 },
{ -46546, 10, -4 },
{ -38217, 10, -4 },
{ 8446, 10, -4 },
{ -15854, 10, -4 },
{ -6554, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
24,
24,
26,
26,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
11,
16,
28,
29,
30,
31,
32,
33,
35,
36,
34,
34,
37,
37
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 727, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB8000000000000000000000000000000000000003060
00000000000000014000001E00100800000C2CE19806320683C006008802215210000208002020
000888818E08880E663286B13B977820A4D61198B80798D8A28E20000000000800004000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-[(4-hydroxyphenyl)methyl]-8-methyl-6-propyl-2-
oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-[(4-hydroxyphenyl)methyl]-8-methyl-6-propyl-2-
oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-[(4-hydroxyphenyl)methyl]-8-meth
yl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,
10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-[(4-hydroxyphenyl)methyl]-8-methyl-6-propyl-2-
oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-[(4-hydroxyphenyl)methyl]-8-methyl-6-propyl-2-
oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6S,12R)-12-(4-hydroxybenzyl)-8-methyl-6-propyl-2-oxa-5,8,
11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H38N4O5/c1-3-7-23-28(36)32(2)19-26(34)31-24(18
-20-11-13-22(33)14-12-20)27(35)30-15-6-9-21-8-4-5-10-25(21)37-17-16-29-23/h4-5
,8,10-14,23-24,29,33H,3,6-7,9,15-19H2,1-2H3,(H,30,35)(H,31,34)/t23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IHPKBGRMJNCAJW-BJKOFHAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.28422033"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H38N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC1C(=O)N(CC(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=C(C=
C3)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC[C@H]1C(=O)N(CC(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCCN1)CC
3=CC=C(C=C3)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.28422033"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}