PC-Compounds ::= {
{
id {
id cid 73603996
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
22,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
9,
43,
14,
19,
27,
32,
21,
61,
23,
32,
12,
14,
39,
10,
11,
12,
14,
16,
38,
13,
18,
15,
17,
19,
19,
40,
26,
41,
21,
23,
20,
42,
21,
29,
24,
28,
30,
44,
25,
25,
45,
46,
47,
48,
32,
34,
31,
33,
49,
35,
50,
51,
53,
54,
55,
33,
52,
36,
37,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 10,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 24,
top 30,
bottom 28,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 31,
bottom 33,
below 49,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 10,
lbottom 41,
right 26,
rtop 32,
rbottom 34,
parity same,
type planar
},
planar {
left 30,
ltop 22,
lbottom 52,
right 33,
rtop 57,
rbottom 27,
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
},
conformers {
{
x {
{ 64918, 10, -4 },
{ 90557, 10, -4 },
{ 73578, 10, -4 },
{ 47133, 10, -4 },
{ 48692, 10, -4 },
{ 40729, 10, -4 },
{ 58783, 10, -4 },
{ 89608, 10, -4 },
{ 73578, 10, -4 },
{ 7567, 10, -3 },
{ 64918, 10, -4 },
{ 82238, 10, -4 },
{ 64918, 10, -4 },
{ 85557, 10, -4 },
{ 82238, 10, -4 },
{ 71165, 10, -4 },
{ 55978, 10, -4 },
{ 55978, 10, -4 },
{ 73578, 10, -4 },
{ 46918, 10, -4 },
{ 46918, 10, -4 },
{ 30695, 10, -4 },
{ 45994, 10, -4 },
{ 27568, 10, -4 },
{ 37066, 10, -4 },
{ 65287, 10, -4 },
{ 41654, 10, -4 },
{ 32307, 10, -4 },
{ 38277, 10, -4 },
{ 2619, 10, -3 },
{ 41963, 10, -4 },
{ 56922, 10, -4 },
{ 31669, 10, -4 },
{ 69731, 10, -4 },
{ 25783, 10, -4 },
{ 50774, 10, -4 },
{ 31968, 10, -4 },
{ 79744, 10, -4 },
{ 95675, 10, -4 },
{ 87608, 10, -4 },
{ 71648, 10, -4 },
{ 5605, 10, -3 },
{ 59091, 10, -4 },
{ 35394, 10, -4 },
{ 25629, 10, -4 },
{ 21679, 10, -4 },
{ 41197, 10, -4 },
{ 33669, 10, -4 },
{ 47542, 10, -4 },
{ 38031, 10, -4 },
{ 35946, 10, -4 },
{ 2, 10, 0 },
{ 35156, 10, -4 },
{ 32919, 10, -4 },
{ 41397, 10, -4 },
{ 40545, 10, -4 },
{ 28876, 10, -4 },
{ 75557, 10, -4 },
{ 7185, 10, -3 },
{ 63904, 10, -4 },
{ 50834, 10, -4 },
{ 30482, 10, -4 },
{ 21738, 10, -4 },
{ 21084, 10, -4 },
{ 53707, 10, -4 },
{ 56237, 10, -4 },
{ 47842, 10, -4 },
{ 3216, 10, -3 },
{ 25771, 10, -4 },
{ 31776, 10, -4 }
},
y {
{ -7784, 10, -4 },
{ -22194, 10, -4 },
{ 27216, 10, -4 },
{ -16217, 10, -4 },
{ 22265, 10, -4 },
{ 8498, 10, -4 },
{ -28083, 10, -4 },
{ -4455, 10, -4 },
{ -2784, 10, -4 },
{ -12503, 10, -4 },
{ 2216, 10, -4 },
{ 2216, 10, -4 },
{ 12216, 10, -4 },
{ -13533, 10, -4 },
{ 12216, 10, -4 },
{ -2143, 10, -3 },
{ 17562, 10, -4 },
{ -3131, 10, -4 },
{ 17216, 10, -4 },
{ 2007, 10, -4 },
{ 12424, 10, -4 },
{ 8879, 10, -4 },
{ 17, 10, -1 },
{ 18378, 10, -4 },
{ 21505, 10, -4 },
{ -12779, 10, -4 },
{ -7852, 10, -4 },
{ 18748, 10, -4 },
{ -3026, 10, -4 },
{ -49, 10, -4 },
{ 2144, 10, -4 },
{ -18258, 10, -4 },
{ -8414, 10, -4 },
{ -562, 10, -4 },
{ 26327, 10, -4 },
{ 6873, 10, -4 },
{ 2454, 10, -4 },
{ -19963, 10, -4 },
{ -3177, 10, -4 },
{ 15316, 10, -4 },
{ -27612, 10, -4 },
{ -9331, 10, -4 },
{ -9904, 10, -4 },
{ 12924, 10, -4 },
{ 24266, 10, -4 },
{ 16439, 10, -4 },
{ 26128, 10, -4 },
{ 26691, 10, -4 },
{ -5913, 10, -4 },
{ 16365, 10, -4 },
{ 23768, 10, -4 },
{ -397, 10, -4 },
{ 2331, 10, -4 },
{ -6147, 10, -4 },
{ -8383, 10, -4 },
{ 8179, 10, -4 },
{ -13949, 10, -4 },
{ -2681, 10, -4 },
{ 5265, 10, -4 },
{ 1557, 10, -4 },
{ 28083, 10, -4 },
{ 30372, 10, -4 },
{ 31026, 10, -4 },
{ 22282, 10, -4 },
{ 141, 10, -3 },
{ 9805, 10, -4 },
{ 12336, 10, -4 },
{ 8651, 10, -4 },
{ 2646, 10, -4 },
{ -3744, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
11,
13,
17,
18,
20,
22,
27
},
aid2 {
1,
38,
13,
18,
17,
21,
20,
21,
28,
31
}
}
}
}
}
},
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 { 107, 10, 1 }
},
{
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 3
},
{
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 2
},
{
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 '00000371F07A38000000000000000000000000000001600000003040
00000000000000010000001E00100800000D5CA19802320E82C006008802A5D258000200002422
000888010408C80A263682B51386714026F41198B9C79FEDF4CEE000030000180000C000060000
300000000000000000'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 "(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isoprop
yl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2
,4,10,15,20-hexaene-6,14,18,22-tetrone"
},
{
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 "(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimet
hyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23)
,2,4,10,15,20-hexaene-6,14,18,22-tetrone"
},
{
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 "(9S,10E,12S,15Z,17R,24<
I>R)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetr
acyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-
hexaene-6,14,18,22-tetrone"
},
{
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 "(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimet
hyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23)
,2,4,10,15,20-hexaene-6,14,18,22-tetrone"
},
{
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 "(9S,10E,12S,15Z,17R,24R)-9-ethyl-3,15-dimethyl-4,24-bis(ox
idanyl)-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1
(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone"
},
{
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 "(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isoprop
yl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2
,4,10,15,20-hexaene-6,14,18,22-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33NO7/c1-6-17-7-9-20(31)25-24-18(11-15(4)26(2
5)33)29(36)19(27(34)30-23(29)13-21(24)32)12-16(5)28(35)37-22(10-8-17)14(2)3/h8
,10-14,17,19,22,33,36H,6-7,9H2,1-5H3,(H,30,34)/b10-8+,16-12-/t17-,19-,22+,29-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YCGOAPDRBBPDPY-PYRQBFBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.22570239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(C=C1)C(
C)C)C)C(=O)N4)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H]\1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@@H](/C=C(\
C(=O)O[C@H](/C=C1)C(C)C)/C)C(=O)N4)O)C)O"
},
{
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 { 13, 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 "507.22570239"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}