PC-Compounds ::= {
{
id {
id cid 15051759
},
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
},
element {
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,
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,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
10,
14,
14,
39,
18,
20,
27,
22,
29,
27,
28,
29,
12,
13,
18,
15,
19,
27,
48,
49,
13,
14,
32,
15,
33,
16,
34,
35,
17,
20,
36,
19,
22,
21,
23,
37,
38,
26,
40,
41,
24,
25,
42,
25,
43,
28,
44,
45,
46,
47,
30,
31,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 2,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 20,
below 36,
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
},
conformers {
{
x {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 39951, 10, -4 },
{ 84511, 10, -4 },
{ 96586, 10, -4 },
{ 76647, 10, -4 },
{ 112141, 10, -4 },
{ 112827, 10, -4 },
{ 4116, 10, -3 },
{ 64949, 10, -4 },
{ 93944, 10, -4 },
{ 5015, 10, -3 },
{ 4186, 10, -3 },
{ 6236, 10, -3 },
{ 44616, 10, -4 },
{ 75077, 10, -4 },
{ 82849, 10, -4 },
{ 35568, 10, -4 },
{ 79265, 10, -4 },
{ 75601, 10, -4 },
{ 25592, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 99728, 10, -4 },
{ 95995, 10, -4 },
{ 2, 10, 0 },
{ 85034, 10, -4 },
{ 102258, 10, -4 },
{ 106444, 10, -4 },
{ 10992, 10, -3 },
{ 119778, 10, -4 },
{ 53313, 10, -4 },
{ 35754, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 80741, 10, -4 },
{ 69447, 10, -4 },
{ 73788, 10, -4 },
{ 64156, 10, -4 },
{ 27092, 10, -4 },
{ 19928, 10, -4 },
{ 83406, 10, -4 },
{ 105848, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 100014, 10, -4 },
{ 94269, 10, -4 },
{ 99144, 10, -4 },
{ 10382, 10, -3 },
{ 109956, 10, -4 },
{ 118737, 10, -4 },
{ 12589, 10, -3 },
{ 120818, 10, -4 }
},
y {
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -22679, 10, -4 },
{ -14829, 10, -4 },
{ -5174, 10, -4 },
{ -30262, 10, -4 },
{ 28241, 10, -4 },
{ 846, 10, -4 },
{ -5401, 10, -4 },
{ 17303, 10, -4 },
{ -29355, 10, -4 },
{ -1013, 10, -4 },
{ 4579, 10, -4 },
{ 7644, 10, -4 },
{ 14192, 10, -4 },
{ -303, 10, -4 },
{ 5991, 10, -4 },
{ -13691, 10, -4 },
{ 15326, 10, -4 },
{ -10289, 10, -4 },
{ -12994, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ 12247, 10, -4 },
{ 21971, 10, -4 },
{ -21284, 10, -4 },
{ -24815, 10, -4 },
{ 29767, 10, -4 },
{ -6852, 10, -4 },
{ -16229, 10, -4 },
{ -17908, 10, -4 },
{ -6345, 10, -4 },
{ 5656, 10, -4 },
{ 20391, 10, -4 },
{ 1503, 10, -3 },
{ -2824, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ -64, 10, -2 },
{ -6978, 10, -4 },
{ -10472, 10, -4 },
{ 29284, 10, -4 },
{ 11253, 10, -4 },
{ -17817, 10, -4 },
{ -26424, 10, -4 },
{ -24751, 10, -4 },
{ 35547, 10, -4 },
{ -35547, 10, -4 },
{ -25978, 10, -4 },
{ -17342, 10, -4 },
{ -22429, 10, -4 },
{ -24019, 10, -4 },
{ -18948, 10, -4 },
{ -11796, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
19,
22,
23,
24
},
aid2 {
9,
15,
2,
20,
19,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 778, 10, 0 }
},
{
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 9
},
{
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 8
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522
002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400
140000000000000000'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 "[8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-11-propanoyl-14
-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl]
propanoate"
},
{
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 "propanoic acid
[8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-11-(1-oxopropyl)-14-oxa-1,11-diaza
tetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] 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 "[8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-11-propanoyl-14
-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(
7),3,5-trien-6-yl] propanoate"
},
{
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 "[8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-11-propanoyl-14
-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl]
propanoate"
},
{
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 "[8-(aminocarbonyloxymethyl)-4-methanoyl-9-oxidanyl-11-prop
anoyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6
-yl] propanoate"
},
{
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 "propionic acid
[8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-11-propionyl-14-oxa-1,11-diazatetr
acyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] 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/C20H23N3O8/c1-3-15(25)23-13-7-22-12-5-10(8-24)6-1
4(30-16(26)4-2)17(12)11(9-29-19(21)27)20(28,31-22)18(13)23/h5-6,8,11,13,18,28H
,3-4,7,9H2,1-2H3,(H2,21,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVNKDIGIUVAWEX-UHFFFAOYSA-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, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.14851470"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)CC)C=O)N(C2)O3)COC(=O
)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)CC)C=O)N(C2)O3)COC(=O
)N)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 { 149, 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 "433.14851470"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}