PC-Compounds ::= {
{
id {
id cid 25075992
},
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,
92,
93,
94,
95,
96,
97,
98,
99
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
47,
47,
47,
48,
48,
49,
49,
49
},
aid2 {
17,
71,
19,
72,
20,
33,
22,
35,
25,
36,
29,
37,
31,
38,
38,
45,
46,
15,
27,
32,
40,
45,
46,
14,
15,
16,
22,
20,
21,
50,
17,
51,
18,
23,
52,
19,
20,
19,
25,
53,
26,
54,
27,
28,
31,
30,
55,
24,
56,
57,
25,
29,
58,
59,
29,
60,
61,
62,
63,
30,
64,
65,
66,
67,
68,
69,
70,
34,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
39,
40,
41,
42,
43,
90,
44,
91,
44,
92,
93,
47,
48,
48,
49,
94,
95,
96,
97,
98,
99
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 15,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 20,
bottom 21,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 13,
bottom 17,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 18,
bottom 23,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 19,
bottom 25,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 14,
bottom 17,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 28,
bottom 27,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 30,
bottom 13,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 25,
bottom 29,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 24,
bottom 18,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 26,
bottom 24,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 45,
top 48,
bottom 49,
below 94,
parity any,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
{ 83631, 10, -4 },
{ 88043, 10, -4 },
{ 72868, 10, -4 },
{ 54641, 10, -4 },
{ 9181, 10, -3 },
{ 95818, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 25155, 10, -4 },
{ 58233, 10, -4 },
{ 42688, 10, -4 },
{ 40741, 10, -4 },
{ 62154, 10, -4 },
{ 62154, 10, -4 },
{ 52135, 10, -4 },
{ 68937, 10, -4 },
{ 77396, 10, -4 },
{ 77396, 10, -4 },
{ 8116, 10, -3 },
{ 68937, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 6816, 10, -3 },
{ 76137, 10, -4 },
{ 81846, 10, -4 },
{ 87609, 10, -4 },
{ 42688, 10, -4 },
{ 47128, 10, -4 },
{ 87609, 10, -4 },
{ 47128, 10, -4 },
{ 54641, 10, -4 },
{ 34648, 10, -4 },
{ 66869, 10, -4 },
{ 25478, 10, -4 },
{ 45981, 10, -4 },
{ 96058, 10, -4 },
{ 94976, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 35149, 10, -4 },
{ 50353, 10, -4 },
{ 41305, 10, -4 },
{ 50702, 10, -4 },
{ 38549, 10, -4 },
{ 61691, 10, -4 },
{ 49015, 10, -4 },
{ 63236, 10, -4 },
{ 83589, 10, -4 },
{ 64268, 10, -4 },
{ 6001, 10, -3 },
{ 66332, 10, -4 },
{ 62077, 10, -4 },
{ 7593, 10, -3 },
{ 84646, 10, -4 },
{ 89228, 10, -4 },
{ 93755, 10, -4 },
{ 36493, 10, -4 },
{ 42158, 10, -4 },
{ 41022, 10, -4 },
{ 45007, 10, -4 },
{ 86827, 10, -4 },
{ 45007, 10, -4 },
{ 41022, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 81366, 10, -4 },
{ 94072, 10, -4 },
{ 39145, 10, -4 },
{ 31225, 10, -4 },
{ 61909, 10, -4 },
{ 6315, 10, -3 },
{ 7183, 10, -3 },
{ 23005, 10, -4 },
{ 19793, 10, -4 },
{ 27951, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 90446, 10, -4 },
{ 98693, 10, -4 },
{ 101671, 10, -4 },
{ 101154, 10, -4 },
{ 94454, 10, -4 },
{ 88798, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 4584, 10, -3 },
{ 52202, 10, -4 },
{ 56842, 10, -4 },
{ 32589, 10, -4 },
{ 3684, 10, -3 },
{ 44509, 10, -4 }
},
y {
{ 9683, 10, -4 },
{ 18064, 10, -4 },
{ 6375, 10, -4 },
{ 43994, 10, -4 },
{ 39735, 10, -4 },
{ 48573, 10, -4 },
{ 1642, 10, -4 },
{ -13358, 10, -4 },
{ -41394, 10, -4 },
{ -29354, 10, -4 },
{ 25703, 10, -4 },
{ -32755, 10, -4 },
{ 29656, 10, -4 },
{ 2098, 10, -3 },
{ 28595, 10, -4 },
{ 35065, 10, -4 },
{ 17501, 10, -4 },
{ 33134, 10, -4 },
{ 25318, 10, -4 },
{ 15571, 10, -4 },
{ 16642, 10, -4 },
{ 33994, 10, -4 },
{ 43706, 10, -4 },
{ 47116, 10, -4 },
{ 40582, 10, -4 },
{ 28017, 10, -4 },
{ 18184, 10, -4 },
{ 2098, 10, -3 },
{ 42862, 10, -4 },
{ 29656, 10, -4 },
{ 6642, 10, -4 },
{ 3165, 10, -3 },
{ -1626, 10, -4 },
{ 27661, 10, -4 },
{ 48994, 10, -4 },
{ 30683, 10, -4 },
{ 58538, 10, -4 },
{ -8358, 10, -4 },
{ -13358, 10, -4 },
{ -23358, 10, -4 },
{ -8358, 10, -4 },
{ -28358, 10, -4 },
{ -13358, 10, -4 },
{ -23358, 10, -4 },
{ -41045, 10, -4 },
{ -35511, 10, -4 },
{ -48925, 10, -4 },
{ -45505, 10, -4 },
{ -58538, 10, -4 },
{ 14797, 10, -4 },
{ 36502, 10, -4 },
{ 37502, 10, -4 },
{ 32856, 10, -4 },
{ 11491, 10, -4 },
{ 37094, 10, -4 },
{ 4963, 10, -3 },
{ 42508, 10, -4 },
{ 55613, 10, -4 },
{ 46113, 10, -4 },
{ 22032, 10, -4 },
{ 28834, 10, -4 },
{ 1845, 10, -3 },
{ 12007, 10, -4 },
{ 22057, 10, -4 },
{ 15154, 10, -4 },
{ 49013, 10, -4 },
{ 35482, 10, -4 },
{ 28579, 10, -4 },
{ 816, 10, -4 },
{ 7719, 10, -4 },
{ 3912, 10, -4 },
{ 19511, 10, -4 },
{ 35919, 10, -4 },
{ 3682, 10, -3 },
{ 2093, 10, -4 },
{ -6587, 10, -4 },
{ -5345, 10, -4 },
{ 33346, 10, -4 },
{ 25188, 10, -4 },
{ 21976, 10, -4 },
{ 54363, 10, -4 },
{ 52094, 10, -4 },
{ 43624, 10, -4 },
{ 28049, 10, -4 },
{ 2507, 10, -3 },
{ 33317, 10, -4 },
{ 5906, 10, -3 },
{ 64716, 10, -4 },
{ 58016, 10, -4 },
{ -2158, 10, -4 },
{ -34558, 10, -4 },
{ -10258, 10, -4 },
{ -26458, 10, -4 },
{ -53154, 10, -4 },
{ -51521, 10, -4 },
{ -44642, 10, -4 },
{ -56829, 10, -4 },
{ -64498, 10, -4 },
{ -60247, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wavy,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
21,
22,
24,
29,
39,
39,
40,
41,
42,
43,
47
},
aid2 {
16,
20,
51,
23,
1,
25,
2,
31,
4,
58,
6,
40,
41,
42,
43,
44,
44,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 138, 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 11
},
{
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 '00000371F07F3C000000000000000000000000000001E30400003C60
C1820788160060010000001E00000800000F7CE1980632C883000600880225D258008200002502
00088801086CC80B263AC0B59986718867C421DBE9C7FDF8FF8F8000000000020000D000069400
34A001A1000D280000'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 "[(1S,4S,5R,6S,8R,9R,10S,13S,16S,18S)-11-ethyl-8,9-dihydrox
y-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadeca
n-13-yl]methyl 2-(3-methyl-2,5-dioxo-pyrrolidin-1-yl)benzoate"
},
{
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 "2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoic acid
[(1S,4S,5R,6S,8R,9R,10S,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetrame
thoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester"
},
{
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 "[(1S,4S,5R,6S,8R,9R<
/I>,10S,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16
,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.0
3,8.013,17]nonadecan-13-yl]methyl
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate"
},
{
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 "[(1S,4S,5R,6S,8R,9R,10S,13S,16S,18S)-11-ethyl-8,9-dihydrox
y-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadeca
n-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate"
},
{
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 "[(1S,4S,5R,6S,8R,9R,10S,13S,16S,18S)-11-ethyl-4,6,16,18-te
tramethoxy-8,9-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nona
decan-13-yl]methyl 2-[3-methyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate"
},
{
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 "2-(2,5-diketo-3-methyl-pyrrolidino)benzoic acid
[(1S,4S,5R,6S,8R,9R,10S,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetrame
thoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-1
1-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,2
7(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,
43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30+,33+,34+,35-,36+,37
+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLTANAWLDBYGFU-PVCZWYEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "682.34654580"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H50N2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "682.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)C
OC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@@]([C@H](C23)OC)([C@]5
(C[C@@H]([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C"
},
{
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 { 144, 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 "682.34654580"
}
},
count {
heavy-atom 49,
atom-chiral 14,
atom-chiral-def 10,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}