PC-Compounds ::= {
{
id {
id cid 56841608
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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19,
20,
21,
22,
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24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
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40,
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42,
43,
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46,
47,
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49,
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60,
61,
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63,
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100,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
f,
o,
o,
o,
o,
o,
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,
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,
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h,
h,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
58,
58
},
aid2 {
39,
18,
22,
74,
32,
46,
43,
50,
114,
52,
115,
53,
116,
56,
117,
57,
58,
118,
16,
18,
21,
36,
43,
81,
55,
57,
111,
16,
17,
18,
59,
19,
60,
20,
61,
62,
23,
24,
22,
63,
64,
25,
26,
27,
65,
28,
66,
29,
67,
30,
68,
31,
69,
34,
35,
32,
70,
32,
71,
33,
72,
33,
73,
36,
37,
75,
38,
76,
77,
78,
39,
79,
39,
80,
41,
42,
84,
85,
44,
82,
83,
45,
86,
87,
47,
48,
88,
89,
47,
90,
91,
94,
95,
96,
92,
93,
49,
97,
98,
51,
99,
100,
52,
53,
101,
54,
102,
103,
55,
104,
56,
105,
57,
106,
107,
108,
109,
58,
110,
112,
113
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
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single,
single,
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single,
double,
single,
single,
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single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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single,
single,
single,
double,
single,
single,
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,
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 15,
above 16,
top 17,
bottom 18,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 15,
bottom 19,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 20,
bottom 27,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 52,
bottom 53,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 50,
bottom 55,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 8,
top 50,
bottom 56,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 58,
bottom 53,
below 110,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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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,
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84,
85,
86,
87,
88,
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91,
92,
93,
94,
95,
96,
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99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
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{ 103561, 10, -4 },
{ 120632, 10, -4 },
{ 167703, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
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{ 113561, 10, -4 },
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{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 142703, 10, -4 },
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{ 111972, 10, -4 },
{ 129292, 10, -4 },
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{ 152703, 10, -4 },
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{ 4269, 10, -3 },
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{ 6538, 10, -3 },
{ 3615, 10, -3 },
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{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
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{ 781, 10, -2 },
{ 115171, 10, -4 },
{ 781, 10, -2 },
{ 11029, 10, -4 },
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{ -108971, 10, -4 },
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{ 95171, 10, -4 },
{ 781, 10, -2 },
{ 781, 10, -2 },
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{ 56029, 10, -4 },
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{ 781, 10, -2 },
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{ 125171, 10, -4 },
{ 110171, 10, -4 },
{ 31029, 10, -4 },
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{ 125171, 10, -4 },
{ -13971, 10, -4 },
{ -18971, 10, -4 },
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{ -28971, 10, -4 },
{ 1029, 10, -4 },
{ 8676, 10, -3 },
{ 11029, 10, -4 },
{ -33971, 10, -4 },
{ -43971, 10, -4 },
{ -93971, 10, -4 },
{ -48971, 10, -4 },
{ -88971, 10, -4 },
{ -103971, 10, -4 },
{ -58971, 10, -4 },
{ -78971, 10, -4 },
{ -108971, 10, -4 },
{ -63971, 10, -4 },
{ -118971, 10, -4 },
{ 87544, 10, -4 },
{ 72372, 10, -4 },
{ 94094, 10, -4 },
{ 100997, 10, -4 },
{ 101248, 10, -4 },
{ 94345, 10, -4 },
{ 116371, 10, -4 },
{ 6407, 10, -3 },
{ 9213, 10, -3 },
{ 59129, 10, -4 },
{ 59129, 10, -4 },
{ 6407, 10, -3 },
{ 9213, 10, -3 },
{ 42929, 10, -4 },
{ 42929, 10, -4 },
{ 121371, 10, -4 },
{ 128271, 10, -4 },
{ 103971, 10, -4 },
{ 25203, 10, -4 },
{ 32106, 10, -4 },
{ 136371, 10, -4 },
{ 112071, 10, -4 },
{ 29129, 10, -4 },
{ -13145, 10, -4 },
{ -20048, 10, -4 },
{ -19797, 10, -4 },
{ -12894, 10, -4 },
{ 1855, 10, -4 },
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{ -4797, 10, -4 },
{ 2106, 10, -4 },
{ 16855, 10, -4 },
{ 9952, 10, -4 },
{ 8366, 10, -3 },
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{ 8986, 10, -3 },
{ -28145, 10, -4 },
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{ -42894, 10, -4 },
{ -87771, 10, -4 },
{ -43145, 10, -4 },
{ -50048, 10, -4 },
{ -95171, 10, -4 },
{ -110171, 10, -4 },
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{ -57894, 10, -4 },
{ -73145, 10, -4 },
{ -80048, 10, -4 },
{ -102771, 10, -4 },
{ -77071, 10, -4 },
{ -124797, 10, -4 },
{ -117894, 10, -4 },
{ -92071, 10, -4 },
{ -100171, 10, -4 },
{ -115171, 10, -4 },
{ -107071, 10, -4 },
{ -130171, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
15,
16,
19,
19,
21,
21,
22,
23,
24,
25,
26,
27,
27,
28,
29,
30,
31,
34,
35,
37,
38,
50,
52,
53,
56
},
aid2 {
17,
19,
23,
24,
25,
26,
3,
28,
29,
30,
31,
34,
35,
32,
32,
33,
33,
37,
38,
39,
39,
6,
7,
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 119, 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 8
},
{
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 26
},
{
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 '00000371F07F3D000000000000000000000000005800000000003060
C0000000000000015000001F00100800000D3CE1980E32C683C006008802255250008208002122
000888810E6C880F363AC4B19B84702867D611D9F807F8FCE7CE28000000000000005000000000
000000000000000000'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 "N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl
]-2-(4-methoxyphenyl)-4-oxo-azetidin-1-yl]phenyl]methyl]-N
'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide"
},
{
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 "N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]
-2-(4-methoxyphenyl)-4-oxo-1-azetidinyl]phenyl]methyl]-N
'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide"
},
{
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 "N-[[4-[(2S,3R)-3-[(3S)-3-(4-fl
uorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]met
hyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-penta
hydroxyhexyl]dodecanediamide"
},
{
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 "N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]
-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N
'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide"
},
{
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 "N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-oxidanyl-propy
l]-2-(4-methoxyphenyl)-4-oxidanylidene-azetidin-1-yl]phenyl]methyl]-N
'-[(2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexyl]dodecanediamide"
},
{
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 "N-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]
-2-keto-4-(4-methoxyphenyl)azetidin-1-yl]benzyl]-N
'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-
25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)
10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,4
1-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)/t35-,36+,37-,38+,41-,42+
,43-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGNXLPQJHVVQHB-HTPRZXQESA-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 "809.42627328"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H60FN3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "810.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(
=O)NCC(C(C(C(CO)O)O)O)O)CCC(C4=CC=C(C=C4)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)CNC(=O)CCC
CCCCCCCC(=O)NC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CC[C@@H](C4=CC=C(C=C4)F)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 { 209, 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 "809.42627328"
}
},
count {
heavy-atom 58,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}