PC-Compounds ::= {
{
id {
id cid 70673741
},
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
},
element {
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,
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,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
19,
20,
21,
21,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
10,
44,
21,
22,
12,
27,
18,
22,
27,
30,
52,
14,
17,
18,
19,
26,
11,
12,
15,
13,
16,
22,
33,
18,
21,
16,
19,
23,
34,
35,
36,
20,
37,
38,
20,
24,
39,
40,
41,
42,
43,
25,
45,
26,
28,
29,
32,
30,
46,
31,
47,
31,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 22,
bottom 10,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 63264, 10, -4 },
{ 33868, 10, -4 },
{ 60489, 10, -4 },
{ 2, 10, 0 },
{ 44466, 10, -4 },
{ 51112, 10, -4 },
{ 55083, 10, -4 },
{ 34322, 10, -4 },
{ 54962, 10, -4 },
{ 53343, 10, -4 },
{ 4627, 10, -3 },
{ 52081, 10, -4 },
{ 35972, 10, -4 },
{ 4421, 10, -3 },
{ 6051, 10, -3 },
{ 50417, 10, -4 },
{ 30271, 10, -4 },
{ 29957, 10, -4 },
{ 46302, 10, -4 },
{ 37642, 10, -4 },
{ 30555, 10, -4 },
{ 4343, 10, -3 },
{ 58055, 10, -4 },
{ 37642, 10, -4 },
{ 46302, 10, -4 },
{ 54962, 10, -4 },
{ 60005, 10, -4 },
{ 46141, 10, -4 },
{ 64062, 10, -4 },
{ 55122, 10, -4 },
{ 64142, 10, -4 },
{ 68413, 10, -4 },
{ 57698, 10, -4 },
{ 63996, 10, -4 },
{ 66165, 10, -4 },
{ 56576, 10, -4 },
{ 26617, 10, -4 },
{ 24906, 10, -4 },
{ 26182, 10, -4 },
{ 25294, 10, -4 },
{ 64065, 10, -4 },
{ 56532, 10, -4 },
{ 52045, 10, -4 },
{ 67013, 10, -4 },
{ 32272, 10, -4 },
{ 40736, 10, -4 },
{ 69395, 10, -4 },
{ 69524, 10, -4 },
{ 65056, 10, -4 },
{ 73626, 10, -4 },
{ 71769, 10, -4 },
{ 6044, 10, -3 }
},
y {
{ -27608, 10, -4 },
{ -38327, 10, -4 },
{ -41842, 10, -4 },
{ -12629, 10, -4 },
{ -51694, 10, -4 },
{ -56405, 10, -4 },
{ 54123, 10, -4 },
{ -2318, 10, -4 },
{ 13431, 10, -4 },
{ -26352, 10, -4 },
{ -19063, 10, -4 },
{ -36429, 10, -4 },
{ -20136, 10, -4 },
{ -1287, 10, -4 },
{ -19378, 10, -4 },
{ -9575, 10, -4 },
{ 676, 10, -3 },
{ -11708, 10, -4 },
{ 8431, 10, -4 },
{ 13431, 10, -4 },
{ -28727, 10, -4 },
{ -41748, 10, -4 },
{ -9685, 10, -4 },
{ 23431, 10, -4 },
{ 28431, 10, -4 },
{ 23431, 10, -4 },
{ -5183, 10, -3 },
{ 38846, 10, -4 },
{ 28499, 10, -4 },
{ 44123, 10, -4 },
{ 38915, 10, -4 },
{ -57244, 10, -4 },
{ -33804, 10, -4 },
{ -24505, 10, -4 },
{ -16836, 10, -4 },
{ -8861, 10, -4 },
{ 11768, 10, -4 },
{ 3652, 10, -4 },
{ -24332, 10, -4 },
{ -32008, 10, -4 },
{ -8162, 10, -4 },
{ -3674, 10, -4 },
{ -11207, 10, -4 },
{ -2267, 10, -3 },
{ 26531, 10, -4 },
{ 41884, 10, -4 },
{ 25337, 10, -4 },
{ 41994, 10, -4 },
{ -62457, 10, -4 },
{ -606, 10, -2 },
{ -52031, 10, -4 },
{ 57244, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
19,
20,
24,
25,
25,
26,
28,
29,
30
},
aid2 {
14,
18,
19,
26,
1,
13,
16,
3,
18,
16,
20,
24,
25,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 927, 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 8
},
{
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 3
},
{
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 '00000371E07B38000000000000000000000000000001600000003C40
80000400000058B1F000001E00000800000C5CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19796700867E611CBF907B8C0F00E00400100000200000080020000
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 "[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13
-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-he
ptaen-19-yl] acetate"
},
{
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 "acetic acid
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11
.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-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 "[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dio
xo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.01
5,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate"
},
{
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 "[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13
-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-he
ptaen-19-yl] acetate"
},
{
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 "[(19R,20S)-20-ethyl-7,20-bis(oxidanyl)-14,18-bis(oxidanyli
dene)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),
3,5,7,9,15(21)-heptaen-19-yl] ethanoate"
},
{
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 "acetic acid
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[1
1.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-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/C23H20N2O7/c1-3-23(30)16-8-18-19-13(6-12-7-14(27)
4-5-17(12)24-19)9-25(18)21(28)15(16)10-31-22(29)20(23)32-11(2)26/h4-8,20,27,30
H,3,9-10H2,1-2H3/t20-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YSCCNXHKOJAFOD-REWPJTCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "436.12705098"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H20N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C(C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)O)OC(
=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@]1([C@H](C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N
4)O)OC(=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 { 126, 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 "436.12705098"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}