PC-Compounds ::= {
{
id {
id cid 30335558
},
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
},
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
19,
26,
16,
22,
23,
16,
17,
42,
18,
20,
21,
10,
11,
12,
16,
10,
13,
14,
27,
11,
13,
15,
28,
12,
14,
15,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
18,
43,
44,
19,
45,
24,
22,
46,
47,
23,
48,
49,
50,
51,
52,
53,
25,
54,
26,
55,
56
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 17,
bottom 19,
below 45,
parity clockwise,
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
},
conformers {
{
x {
{ 4596, 10, -3 },
{ 2807, 10, -3 },
{ 80031, 10, -4 },
{ 4539, 10, -3 },
{ 62711, 10, -4 },
{ 3673, 10, -3 },
{ 45092, 10, -4 },
{ 28368, 10, -4 },
{ 29819, 10, -4 },
{ 45092, 10, -4 },
{ 28368, 10, -4 },
{ 29819, 10, -4 },
{ 3673, 10, -3 },
{ 38876, 10, -4 },
{ 2, 10, 0 },
{ 3673, 10, -3 },
{ 4539, 10, -3 },
{ 5405, 10, -3 },
{ 5405, 10, -3 },
{ 71371, 10, -4 },
{ 62711, 10, -4 },
{ 80031, 10, -4 },
{ 71371, 10, -4 },
{ 6214, 10, -3 },
{ 5905, 10, -3 },
{ 4905, 10, -3 },
{ 51016, 10, -4 },
{ 33444, 10, -4 },
{ 28478, 10, -4 },
{ 51198, 10, -4 },
{ 47212, 10, -4 },
{ 26247, 10, -4 },
{ 22262, 10, -4 },
{ 26383, 10, -4 },
{ 23885, 10, -4 },
{ 3303, 10, -3 },
{ 4043, 10, -3 },
{ 35782, 10, -4 },
{ 44127, 10, -4 },
{ 15188, 10, -4 },
{ 18068, 10, -4 },
{ 5076, 10, -3 },
{ 4327, 10, -3 },
{ 39284, 10, -4 },
{ 5405, 10, -3 },
{ 75356, 10, -4 },
{ 67386, 10, -4 },
{ 56605, 10, -4 },
{ 6059, 10, -3 },
{ 86137, 10, -4 },
{ 82152, 10, -4 },
{ 67386, 10, -4 },
{ 75356, 10, -4 },
{ 68037, 10, -4 },
{ 62695, 10, -4 },
{ 45406, 10, -4 }
},
y {
{ 29985, 10, -4 },
{ -893, 10, -4 },
{ -893, 10, -4 },
{ -893, 10, -4 },
{ 9107, 10, -4 },
{ -15893, 10, -4 },
{ -30376, 10, -4 },
{ -30376, 10, -4 },
{ -34727, 10, -4 },
{ -20721, 10, -4 },
{ -20721, 10, -4 },
{ -24274, 10, -4 },
{ -33404, 10, -4 },
{ -39495, 10, -4 },
{ -35204, 10, -4 },
{ -5893, 10, -4 },
{ 9107, 10, -4 },
{ 14107, 10, -4 },
{ 24107, 10, -4 },
{ 14107, 10, -4 },
{ -893, 10, -4 },
{ 9107, 10, -4 },
{ -5893, 10, -4 },
{ 29985, 10, -4 },
{ 39495, 10, -4 },
{ 39495, 10, -4 },
{ -32204, 10, -4 },
{ -26816, 10, -4 },
{ -4078, 10, -3 },
{ -21798, 10, -4 },
{ -14895, 10, -4 },
{ -14895, 10, -4 },
{ -21798, 10, -4 },
{ -19114, 10, -4 },
{ -2607, 10, -3 },
{ -38379, 10, -4 },
{ -38379, 10, -4 },
{ -44868, 10, -4 },
{ -42791, 10, -4 },
{ -31295, 10, -4 },
{ -41095, 10, -4 },
{ -3993, 10, -4 },
{ 14933, 10, -4 },
{ 803, 10, -3 },
{ 7907, 10, -4 },
{ 18856, 10, -4 },
{ 18856, 10, -4 },
{ 184, 10, -4 },
{ -6719, 10, -4 },
{ 803, 10, -3 },
{ 14933, 10, -4 },
{ -10642, 10, -4 },
{ -10642, 10, -4 },
{ 28069, 10, -4 },
{ 44511, 10, -4 },
{ 44511, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
18,
19,
24,
25
},
aid2 {
19,
26,
17,
24,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 493, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B30004000000000000000000000000001200000003C60
C1820000000000018000001E04100000000F28E5D006B00183C004088C00215210008300802008
104888990804880A6032A09111970008609600B888071888C08F00000000000000000000040000
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 "N-[(2S)-2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carbo
xamide"
},
{
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-[(2S)-2-(4-morpholinyl)-2-thiophen-2-ylethyl]-1-adamanta
necarboxamide"
},
{
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 "N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethy
l]adamantane-1-carboxamide"
},
{
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 "N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]adamantane-1
-carboxamide"
},
{
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 "N-[(2S)-2-morpholin-4-yl-2-thiophen-2-yl-ethyl]adamantane-
1-carboxamide"
},
{
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-[(2S)-2-morpholino-2-(2-thienyl)ethyl]adamantane-1-carbo
xamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H30N2O2S/c24-20(21-11-15-8-16(12-21)10-17(9-15
)13-21)22-14-18(19-2-1-7-26-19)23-3-5-25-6-4-23/h1-2,7,15-18H,3-6,8-14H2,(H,22
,24)/t15?,16?,17?,18-,21?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NYCPTIIIIXDXPX-QQABJKMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1C(CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1[C@@H](CNC(=O)C23CC4CC(C2)CC(C4)C3)C5=CC=CS5"
},
{
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 { 698, 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 "374.20279938"
}
},
count {
heavy-atom 26,
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
}
}
}