PC-Compounds ::= {
{
id {
id cid 9949202
},
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
},
element {
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24
},
aid2 {
9,
10,
11,
22,
23,
23,
11,
23,
32,
7,
8,
11,
25,
9,
12,
10,
13,
14,
15,
16,
26,
17,
27,
18,
28,
19,
29,
18,
30,
19,
31,
33,
34,
21,
22,
35,
36,
24,
37,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 5203, 10, -3 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 6069, 10, -3 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 }
},
y {
{ -39827, 10, -4 },
{ -4827, 10, -4 },
{ 10173, 10, -4 },
{ 10173, 10, -4 },
{ -4827, 10, -4 },
{ -19827, 10, -4 },
{ -24827, 10, -4 },
{ -24827, 10, -4 },
{ -34827, 10, -4 },
{ -34827, 10, -4 },
{ -9827, 10, -4 },
{ -1948, 10, -3 },
{ -1948, 10, -3 },
{ -40173, 10, -4 },
{ -40173, 10, -4 },
{ -24618, 10, -4 },
{ -24618, 10, -4 },
{ -35035, 10, -4 },
{ -35035, 10, -4 },
{ 25173, 10, -4 },
{ 35173, 10, -4 },
{ 20173, 10, -4 },
{ 5173, 10, -4 },
{ 40173, 10, -4 },
{ -16727, 10, -4 },
{ -1328, 10, -3 },
{ -1328, 10, -3 },
{ -46373, 10, -4 },
{ -46373, 10, -4 },
{ -21498, 10, -4 },
{ -21498, 10, -4 },
{ -7927, 10, -4 },
{ -38156, 10, -4 },
{ -38156, 10, -4 },
{ 19347, 10, -4 },
{ 2625, 10, -3 },
{ 40999, 10, -4 },
{ 34097, 10, -4 },
{ 25999, 10, -4 },
{ 19097, 10, -4 },
{ 34804, 10, -4 },
{ 43273, 10, -4 },
{ 45543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
12,
13,
14,
15,
16,
17
},
aid2 {
9,
12,
10,
13,
14,
15,
16,
17,
18,
19,
18,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 431, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000000000000003460
80000000000000914000001E00100000000D04A19802320E82C004008802215218000208002020
000888010608890C263284B51B8E3820A4D43108A807BAC8E08E80000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl N-(9H-xanthene-9-carbonyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[oxo(9H-xanthen-9-yl)methyl]carbamic acid butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl N-(9H-xanthene-9-carbonyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl N-(9H-xanthene-9-carbonyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butyl N-(9H-xanthen-9-ylcarbonyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-xanthene-9-carbonyl)carbamic acid butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H19NO4/c1-2-3-12-23-19(22)20-18(21)17-13-8-4-6
-10-15(13)24-16-11-7-5-9-14(16)17/h4-11,17H,2-3,12H2,1H3,(H,20,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RQBUXEUMZZQUFY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.13140809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC(=O)NC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC(=O)NC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 646, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.13140809"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}