PC-Compounds ::= {
{
id {
id cid 70899332
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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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,
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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,
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,
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,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
27,
27,
28,
28,
28,
29,
29,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
39,
40,
41,
41,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
18,
38,
29,
30,
26,
30,
39,
76,
38,
43,
45,
42,
44,
47,
46,
49,
48,
50,
51,
53,
54,
99,
54,
20,
21,
26,
24,
33,
41,
42,
75,
19,
28,
30,
23,
25,
24,
25,
22,
55,
56,
24,
27,
26,
29,
57,
31,
32,
34,
58,
59,
60,
61,
33,
35,
36,
62,
63,
37,
64,
65,
66,
39,
67,
68,
69,
70,
40,
71,
41,
40,
72,
73,
74,
43,
77,
78,
46,
48,
79,
47,
80,
81,
82,
83,
84,
85,
86,
87,
51,
88,
89,
52,
90,
91,
92,
93,
94,
95,
96,
54,
97,
98
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 28,
bottom 19,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 46,
bottom 48,
below 79,
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 {
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{ 215369, 10, -4 }
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y {
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{ 273, 10, -3 },
{ 8857, 10, -4 },
{ 15129, 10, -4 },
{ -3249, 10, -3 },
{ -28425, 10, -4 },
{ -48781, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
15,
15,
16,
16,
18,
19,
19,
20,
22,
22,
23,
27,
31,
31,
33,
35,
37,
39,
44
},
aid2 {
20,
26,
24,
33,
1,
23,
25,
25,
24,
27,
26,
31,
33,
35,
37,
39,
40,
40,
48
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 144, 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 15
},
{
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 22
},
{
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 '00000371F07F3C000000000000000000000000000001600000003C40
81000000000058B1F000001E00100800000C5CE19E0632CEF3C81600A80325F25C028280202122
200898A1FE6CD80B66F6C2F1B797700867F611DBF907B0C0F00E80400100000200000080020000
040000000000000000'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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di
oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9)
,5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxo-ethyl]amino]-2-oxo-ethoxy]ethoxy]-3-et
hoxy-propoxy]ethoxy]acetic acid"
},
{
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-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di
oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9
),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]-3-eth
oxypropoxy]ethoxy]acetic acid"
},
{
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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-1
4,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9
.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-ox
oethyl]amino]-2-oxoethoxy]ethoxy]-3-ethoxypropoxy]ethoxy]acetic acid"
},
{
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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di
oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9)
,5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]-3-etho
xypropoxy]ethoxy]acetic acid"
},
{
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 "2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-oxidanyl-14,18-b
is(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicos
a-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxidanylidene-ethyl]amino]-2
-oxidanylidene-ethoxy]ethoxy]-3-ethoxy-propoxy]ethoxy]ethanoic acid"
},
{
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-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-di
keto-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(
9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-keto-ethyl]amino]-2-keto-ethoxy]ethoxy]-
3-ethoxy-propoxy]ethoxy]acetic 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/C37H45N3O14/c1-4-24-25-13-22(41)7-8-29(25)39-34-2
6(24)16-40-30(34)14-28-27(35(40)46)19-53-36(47)37(28,5-2)54-33(45)15-38-31(42)
20-50-11-12-52-23(17-48-6-3)18-49-9-10-51-21-32(43)44/h7-8,13-14,23,41H,4-6,9-
12,15-21H2,1-3H3,(H,38,42)(H,43,44)/t23?,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WYUHVJJYJGUAHF-RJLODVMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "755.29015312"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H45N3O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "755.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)CNC(=O)COCCOC(C
OCC)COCCOCC(=O)O)C2=NC5=C1C=C(C=C5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CNC(=O)COCC
OC(COCC)COCCOCC(=O)O)C2=NC5=C1C=C(C=C5)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 { 219, 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 "755.29015312"
}
},
count {
heavy-atom 54,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}