PC-Compounds ::= {
{
id {
id cid 53356611
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
10,
34,
13,
14,
13,
8,
13,
33,
6,
7,
21,
22,
8,
23,
24,
9,
25,
26,
11,
27,
10,
28,
29,
12,
30,
12,
31,
32,
15,
35,
36,
16,
17,
18,
37,
19,
38,
20,
39,
20,
40,
41
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 11,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 8,
lbottom 31,
right 12,
rtop 10,
rbottom 32,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 20809, 10, -4 },
{ 64687, 10, -4 },
{ 66948, 10, -4 },
{ 50946, 10, -4 },
{ 5419, 10, -3 },
{ 5419, 10, -3 },
{ 47119, 10, -4 },
{ 47119, 10, -4 },
{ 37119, 10, -4 },
{ 30048, 10, -4 },
{ 37119, 10, -4 },
{ 30048, 10, -4 },
{ 6086, 10, -3 },
{ 74602, 10, -4 },
{ 78428, 10, -4 },
{ 72341, 10, -4 },
{ 88343, 10, -4 },
{ 76168, 10, -4 },
{ 9217, 10, -3 },
{ 86082, 10, -4 },
{ 60179, 10, -4 },
{ 5729, 10, -3 },
{ 5729, 10, -3 },
{ 60179, 10, -4 },
{ 52488, 10, -4 },
{ 45514, 10, -4 },
{ 532, 10, -2 },
{ 38724, 10, -4 },
{ 3175, 10, -3 },
{ 24893, 10, -4 },
{ 34746, 10, -4 },
{ 2432, 10, -3 },
{ 47172, 10, -4 },
{ 2, 10, 0 },
{ 80655, 10, -4 },
{ 74331, 10, -4 },
{ 66194, 10, -4 },
{ 92117, 10, -4 },
{ 72393, 10, -4 },
{ 98317, 10, -4 },
{ 88455, 10, -4 }
},
y {
{ 31778, 10, -4 },
{ -8903, 10, -4 },
{ 8269, 10, -4 },
{ 1641, 10, -4 },
{ 27951, 10, -4 },
{ 17951, 10, -4 },
{ 35022, 10, -4 },
{ 1088, 10, -3 },
{ 35022, 10, -4 },
{ 27951, 10, -4 },
{ 1088, 10, -3 },
{ 17951, 10, -4 },
{ 336, 10, -4 },
{ -10208, 10, -4 },
{ -19447, 10, -4 },
{ -27381, 10, -4 },
{ -20752, 10, -4 },
{ -36619, 10, -4 },
{ -29991, 10, -4 },
{ -37925, 10, -4 },
{ 26346, 10, -4 },
{ 3332, 10, -3 },
{ 12582, 10, -4 },
{ 19556, 10, -4 },
{ 38122, 10, -4 },
{ 41011, 10, -4 },
{ 967, 10, -3 },
{ 41011, 10, -4 },
{ 38122, 10, -4 },
{ 24506, 10, -4 },
{ 5152, 10, -4 },
{ 15578, 10, -4 },
{ -3278, 10, -4 },
{ 37925, 10, -4 },
{ -8866, 10, -4 },
{ -4014, 10, -4 },
{ -26571, 10, -4 },
{ -15834, 10, -4 },
{ -41538, 10, -4 },
{ -308, 10, -2 },
{ -43653, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
15,
15,
16,
17,
18,
19
},
aid2 {
4,
1,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 324, 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 3
},
{
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 4
},
{
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 '00000371E07A30000000000000000000000000000000000000003000
00000000100000010000001E00100800000C3CE19806300882C006008802204218008200002000
0008888008088908362280B1188C700024D60108B80790C0A00E00000000000000000000000000
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 "benzyl N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamate"
},
{
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-[(1R,2Z,4S)-4-hydroxy-1-cyclooct-2-enyl]carbamic acid
(phenylmethyl) 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 "benzyl
N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbama
te"
},
{
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 "benzyl N-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamate"
},
{
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 "(phenylmethyl)
N-[(1R,2Z,4S)-4-oxidanylcyclooct-2-en-1-yl]carbamate"
},
{
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-[(1R,2Z,4S)-4-hydroxycyclooct-2-en-1-yl]carbamic acid
benzyl 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/C16H21NO3/c18-15-9-5-4-8-14(10-11-15)17-16(19)20-
12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15,18H,4-5,8-9,12H2,(H,17,19)/b11-10-/t14
-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AXHCDPGMGGQMOH-HIZYVFIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "275.15214353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H21NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C=CC(C1)NC(=O)OCC2=CC=CC=C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC[C@@H](/C=C\[C@@H](C1)NC(=O)OCC2=CC=CC=C2)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 { 586, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.15214353"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}