PC-Compounds ::= {
{
id {
id cid 66553195
},
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,
55,
56,
57
},
element {
s,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
23,
26,
6,
15,
24,
27,
16,
20,
17,
21,
47,
8,
9,
10,
8,
11,
14,
16,
28,
29,
12,
30,
31,
13,
32,
33,
15,
34,
35,
13,
36,
37,
38,
39,
17,
40,
41,
42,
43,
18,
44,
45,
19,
46,
22,
48,
22,
49,
23,
50,
51,
52,
24,
25,
26,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 14,
bottom 11,
below 16,
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,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 55211, 10, -4 },
{ 55981, 10, -4 },
{ 80902, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 60981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 66859, 10, -4 },
{ 66859, 10, -4 },
{ 40981, 10, -4 },
{ 76369, 10, -4 },
{ 76369, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71391, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 88334, 10, -4 },
{ 61807, 10, -4 },
{ 54904, 10, -4 },
{ 61489, 10, -4 },
{ 6938, 10, -3 },
{ 6938, 10, -3 },
{ 61489, 10, -4 },
{ 36231, 10, -4 },
{ 36231, 10, -4 },
{ 77658, 10, -4 },
{ 82535, 10, -4 },
{ 82535, 10, -4 },
{ 77658, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 40155, 10, -4 },
{ 47057, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 14631, 10, -4 },
{ 71946, 10, -4 },
{ 54657, 10, -4 },
{ 92482, 10, -4 },
{ 92941, 10, -4 },
{ 84185, 10, -4 }
},
y {
{ 26844, 10, -4 },
{ -36354, 10, -4 },
{ 23754, 10, -4 },
{ -19034, 10, -4 },
{ 5966, 10, -4 },
{ -27694, 10, -4 },
{ -19034, 10, -4 },
{ -19034, 10, -4 },
{ -35784, 10, -4 },
{ -19604, 10, -4 },
{ -27694, 10, -4 },
{ -32694, 10, -4 },
{ -22694, 10, -4 },
{ -9034, 10, -4 },
{ -36354, 10, -4 },
{ -14034, 10, -4 },
{ -4034, 10, -4 },
{ -4034, 10, -4 },
{ 966, 10, -4 },
{ -14034, 10, -4 },
{ 10966, 10, -4 },
{ -4034, 10, -4 },
{ 20966, 10, -4 },
{ 26844, 10, -4 },
{ 36354, 10, -4 },
{ 36354, 10, -4 },
{ 30445, 10, -4 },
{ -16913, 10, -4 },
{ -12928, 10, -4 },
{ -38884, 10, -4 },
{ -41448, 10, -4 },
{ -1394, 10, -3 },
{ -16504, 10, -4 },
{ -23709, 10, -4 },
{ -3168, 10, -3 },
{ -38759, 10, -4 },
{ -32046, 10, -4 },
{ -23342, 10, -4 },
{ -1663, 10, -3 },
{ -3208, 10, -4 },
{ -10111, 10, -4 },
{ -38475, 10, -4 },
{ -4246, 10, -3 },
{ -986, 10, -3 },
{ -2957, 10, -4 },
{ -934, 10, -4 },
{ 9066, 10, -4 },
{ 7166, 10, -4 },
{ -17134, 10, -4 },
{ 514, 10, -3 },
{ 12043, 10, -4 },
{ -934, 10, -4 },
{ 4137, 10, -3 },
{ 4137, 10, -3 },
{ 25838, 10, -4 },
{ 34594, 10, -4 },
{ 35052, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
7,
16,
18,
19,
20,
23,
24,
25
},
aid2 {
23,
26,
16,
20,
14,
18,
19,
22,
22,
24,
25,
26
}
}
}
}
}
},
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 { 471, 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 5
},
{
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 7
},
{
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 '00000371E07B30004000000000000000000000000001A20000002C48
0000000000000001E000001E04100000000E4CE5D606BE8792C81408A401346744008388A0312A
3048D8BA3E6C980C24E2E4B199862028669000E8E807B0D0F20F00000000000000000000000000
000000000000000000'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 "N-[(3-methoxy-2-thienyl)methyl]-2-[(9R)-9-(2-pyridyl)-6-ox
aspiro[4.5]decan-9-yl]ethanamine"
},
{
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-[(3-methoxy-2-thiophenyl)methyl]-2-[(9R)-9-(2-pyridinyl)
-6-oxaspiro[4.5]decan-9-yl]ethanamine"
},
{
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 "N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9
-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine"
},
{
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 "N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-
6-oxaspiro[4.5]decan-9-yl]ethanamine"
},
{
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 "N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-
6-oxaspiro[4.5]decan-9-yl]ethanamine"
},
{
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 "(3-methoxy-2-thienyl)methyl-[2-[(9R)-9-(2-pyridyl)-6-oxasp
iro[4.5]decan-9-yl]ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21
(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-1
4,16-17H2,1H3/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DMNOVGJWPASQDL-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "386.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(SC=C1)CNCC[C@]2(CCOC3(C2)CCCC3)C4=CC=CC=N4"
},
{
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 { 716, 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 "386.20279938"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}