PC-Compounds ::= {
{
id {
id cid 60157962
},
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
},
element {
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
9,
16,
16,
6,
11,
13,
16,
17,
42,
6,
8,
9,
24,
12,
25,
8,
10,
11,
26,
27,
28,
10,
29,
30,
31,
32,
33,
14,
34,
35,
15,
36,
37,
15,
38,
39,
40,
41,
18,
19,
20,
43,
21,
44,
22,
45,
22,
46,
23,
47,
48,
49
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 9,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 5,
bottom 10,
below 29,
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
},
conformers {
{
x {
{ 69728, 10, -4 },
{ 84728, 10, -4 },
{ 30238, 10, -4 },
{ 84728, 10, -4 },
{ 50739, 10, -4 },
{ 38528, 10, -4 },
{ 53327, 10, -4 },
{ 45961, 10, -4 },
{ 64728, 10, -4 },
{ 67316, 10, -4 },
{ 32994, 10, -4 },
{ 37962, 10, -4 },
{ 20807, 10, -4 },
{ 28636, 10, -4 },
{ 2, 10, 0 },
{ 79728, 10, -4 },
{ 94728, 10, -4 },
{ 99728, 10, -4 },
{ 99728, 10, -4 },
{ 109728, 10, -4 },
{ 109728, 10, -4 },
{ 114728, 10, -4 },
{ 124728, 10, -4 },
{ 55354, 10, -4 },
{ 45575, 10, -4 },
{ 5702, 10, -3 },
{ 49139, 10, -4 },
{ 39829, 10, -4 },
{ 60743, 10, -4 },
{ 73256, 10, -4 },
{ 69266, 10, -4 },
{ 32944, 10, -4 },
{ 26851, 10, -4 },
{ 39732, 10, -4 },
{ 44119, 10, -4 },
{ 19174, 10, -4 },
{ 14634, 10, -4 },
{ 2434, 10, -3 },
{ 32306, 10, -4 },
{ 13992, 10, -4 },
{ 17464, 10, -4 },
{ 81628, 10, -4 },
{ 96628, 10, -4 },
{ 96628, 10, -4 },
{ 112828, 10, -4 },
{ 112828, 10, -4 },
{ 124728, 10, -4 },
{ 130928, 10, -4 },
{ 124728, 10, -4 }
},
y {
{ -7957, 10, -4 },
{ 704, 10, -4 },
{ 2727, 10, -4 },
{ -16617, 10, -4 },
{ 5792, 10, -4 },
{ -2865, 10, -4 },
{ 15451, 10, -4 },
{ 25277, 10, -4 },
{ 704, 10, -4 },
{ 10363, 10, -4 },
{ 1234, 10, -3 },
{ -13266, 10, -4 },
{ -1694, 10, -4 },
{ -17904, 10, -4 },
{ -12079, 10, -4 },
{ -7957, 10, -4 },
{ -16617, 10, -4 },
{ -25277, 10, -4 },
{ -7957, 10, -4 },
{ -25277, 10, -4 },
{ -7957, 10, -4 },
{ -16617, 10, -4 },
{ -16617, 10, -4 },
{ 9932, 10, -4 },
{ -7618, 10, -4 },
{ 20431, 10, -4 },
{ 30601, 10, -4 },
{ 26197, 10, -4 },
{ -4046, 10, -4 },
{ 8585, 10, -4 },
{ 16248, 10, -4 },
{ 1854, 10, -3 },
{ 13178, 10, -4 },
{ -19208, 10, -4 },
{ -12538, 10, -4 },
{ 4287, 10, -4 },
{ -2279, 10, -4 },
{ -22375, 10, -4 },
{ -22901, 10, -4 },
{ -10548, 10, -4 },
{ -17737, 10, -4 },
{ -21986, 10, -4 },
{ -30646, 10, -4 },
{ -2587, 10, -4 },
{ -30646, 10, -4 },
{ -2587, 10, -4 },
{ -22817, 10, -4 },
{ -16617, 10, -4 },
{ -10417, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
9,
17,
17,
18,
19,
20,
21
},
aid2 {
8,
25,
8,
1,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 433, 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 1
},
{
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 '00000371E07B30000000000000000000000000000001800000003C58
80000580000000B10000001E00100000000D3CE1980632C883C004008802244258008200002102
00088800086489082022C091918C2008669400C8C807B0D0E20E08000000000000001000000000
000001800004000000'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 "[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl]
N-(p-tolyl)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-(4-methylphenyl)carbamic acid
[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-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 "[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-1
1-yl] N-(4-methylphenyl)carbamate"
},
{
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 "[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl]
N-(4-methylphenyl)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 "[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-yl]
N-(4-methylphenyl)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-(p-tolyl)carbamic acid
[(2R)-7-azatricyclo[7.2.1.02,7]dodecan-11-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/C19H26N2O2/c1-13-5-7-15(8-6-13)20-19(22)23-18-11-
14-10-16(18)17-4-2-3-9-21(17)12-14/h5-8,14,16-18H,2-4,9-12H2,1H3,(H,20,22)/t14
?,16?,17-,18?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XTPYGLSOEUERDD-WMWXFNABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "314.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)NC(=O)OC2CC3CC2C4CCCCN4C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)NC(=O)OC2CC3CC2[C@H]4CCCCN4C3"
},
{
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 { 416, 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 "314.199428076"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}