PC-Compounds ::= {
{
id {
id cid 70679879
},
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
},
element {
s,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
20,
23,
16,
5,
14,
16,
10,
19,
46,
6,
8,
9,
7,
12,
24,
10,
17,
25,
11,
26,
27,
13,
28,
29,
11,
30,
31,
32,
15,
33,
34,
14,
35,
36,
37,
38,
18,
39,
40,
18,
41,
42,
43,
44,
45,
20,
47,
48,
21,
22,
49,
23,
50,
51
},
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,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 8,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 7,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 17,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 11,
bottom 7,
below 30,
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
},
conformers {
{
x {
{ 83251, 10, -4 },
{ 2, 10, 0 },
{ 31974, 10, -4 },
{ 66275, 10, -4 },
{ 40984, 10, -4 },
{ 49994, 10, -4 },
{ 5869, 10, -3 },
{ 40046, 10, -4 },
{ 34883, 10, -4 },
{ 57991, 10, -4 },
{ 48607, 10, -4 },
{ 52219, 10, -4 },
{ 23839, 10, -4 },
{ 2244, 10, -3 },
{ 45984, 10, -4 },
{ 29749, 10, -4 },
{ 67649, 10, -4 },
{ 35984, 10, -4 },
{ 65566, 10, -4 },
{ 73851, 10, -4 },
{ 74188, 10, -4 },
{ 83798, 10, -4 },
{ 89399, 10, -4 },
{ 57882, 10, -4 },
{ 63846, 10, -4 },
{ 34058, 10, -4 },
{ 37438, 10, -4 },
{ 33025, 10, -4 },
{ 40375, 10, -4 },
{ 63562, 10, -4 },
{ 44255, 10, -4 },
{ 52213, 10, -4 },
{ 57805, 10, -4 },
{ 56085, 10, -4 },
{ 17656, 10, -4 },
{ 23677, 10, -4 },
{ 20911, 10, -4 },
{ 16378, 10, -4 },
{ 5157, 10, -3 },
{ 44604, 10, -4 },
{ 70403, 10, -4 },
{ 73203, 10, -4 },
{ 64894, 10, -4 },
{ 37364, 10, -4 },
{ 30398, 10, -4 },
{ 71851, 10, -4 },
{ 59552, 10, -4 },
{ 63038, 10, -4 },
{ 69298, 10, -4 },
{ 85912, 10, -4 },
{ 95596, 10, -4 }
},
y {
{ -17646, 10, -4 },
{ 28224, 10, -4 },
{ 16249, 10, -4 },
{ -5479, 10, -4 },
{ 1191, 10, -3 },
{ 16249, 10, -4 },
{ 10515, 10, -4 },
{ 1537, 10, -4 },
{ 4062, 10, -4 },
{ 122, 10, -4 },
{ -4397, 10, -4 },
{ 25999, 10, -4 },
{ 5462, 10, -4 },
{ 13437, 10, -4 },
{ 33817, 10, -4 },
{ 25999, 10, -4 },
{ 14958, 10, -4 },
{ 33817, 10, -4 },
{ -15454, 10, -4 },
{ -21055, 10, -4 },
{ -3105, 10, -3 },
{ -33817, 10, -4 },
{ -25533, 10, -4 },
{ 19416, 10, -4 },
{ 7072, 10, -4 },
{ 3143, 10, -4 },
{ -4088, 10, -4 },
{ -1853, 10, -4 },
{ 1185, 10, -4 },
{ 2844, 10, -4 },
{ -8813, 10, -4 },
{ -9441, 10, -4 },
{ 23308, 10, -4 },
{ 30846, 10, -4 },
{ 5005, 10, -4 },
{ -736, 10, -4 },
{ 19446, 10, -4 },
{ 12136, 10, -4 },
{ 36507, 10, -4 },
{ 39862, 10, -4 },
{ 9403, 10, -4 },
{ 17712, 10, -4 },
{ 20512, 10, -4 },
{ 39862, 10, -4 },
{ 36507, 10, -4 },
{ -2768, 10, -4 },
{ -13947, 10, -4 },
{ -21115, 10, -4 },
{ -34861, 10, -4 },
{ -39645, 10, -4 },
{ -25324, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
6,
7,
10,
20,
21,
22
},
aid2 {
20,
23,
8,
24,
17,
4,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 457, 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 '00000371E07B20004000000000000000000000000001624000003000
00000580000000B18000001E04100000000DA8C5D004B20183C000088C00215210008300802008
10488899080488082032A09111840008609600A888071888C08E80000000000000001001048000
240000000000000000'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 "(1R,10S,11R,12S)-11-methyl-12-(2-thienylmethylamino)-5-aza
tricyclo[8.4.0.01,5]tetradecan-6-one"
},
{
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 "(1R,10S,11R,12S)-11-methyl-12-(thiophen-2-ylmethylamino)-5
-azatricyclo[8.4.0.01,5]tetradecan-6-one"
},
{
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 "(1R,10S,11R,12S)-11-methyl-12-
(thiophen-2-ylmethylamino)-5-azatricyclo[8.4.0.01,5]tetradecan-6-one"
},
{
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 "(1R,10S,11R,12S)-11-methyl-12-(thiophen-2-ylmethylamino)-5
-azatricyclo[8.4.0.01,5]tetradecan-6-one"
},
{
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 "(1R,10S,11R,12S)-11-methyl-12-(thiophen-2-ylmethylamino)-5
-azatricyclo[8.4.0.01,5]tetradecan-6-one"
},
{
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 "(1R,10S,11R,12S)-11-methyl-12-(2-thenylamino)-5-azatricycl
o[8.4.0.01,5]tetradecan-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28N2OS/c1-14-16-6-2-7-18(22)21-11-4-9-19(16,2
1)10-8-17(14)20-13-15-5-3-12-23-15/h3,5,12,14,16-17,20H,2,4,6-11,13H2,1H3/t14-
,16+,17+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XQCTZWTXRKREOD-QSOKESPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "332.19223469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H28N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2CCCC(=O)N3C2(CCC3)CCC1NCC4=CC=CS4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@@H]2CCCC(=O)N3[C@]2(CCC3)CC[C@@H]1NCC4=CC=CS4"
},
{
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 { 606, 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 "332.19223469"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}