PC-Compounds ::= {
{
id {
id cid 113832
},
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,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
2,
3,
5,
10,
7,
17,
18,
6,
8,
9,
7,
25,
26,
11,
27,
12,
14,
13,
15,
16,
28,
29,
30,
31,
32,
19,
33,
20,
34,
21,
35,
22,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
23,
46,
24,
47,
23,
48,
24,
49,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 6,
bottom 11,
below 27,
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,
50,
51
},
conformers {
{
x {
{ 66454, 10, -4 },
{ 71455, 10, -4 },
{ 71454, 10, -4 },
{ 29397, 10, -4 },
{ 56454, 10, -4 },
{ 46454, 10, -4 },
{ 37057, 10, -4 },
{ 56454, 10, -4 },
{ 56454, 10, -4 },
{ 76454, 10, -4 },
{ 35321, 10, -4 },
{ 65115, 10, -4 },
{ 65115, 10, -4 },
{ 47794, 10, -4 },
{ 47794, 10, -4 },
{ 81454, 10, -4 },
{ 2, 10, 0 },
{ 31133, 10, -4 },
{ 65115, 10, -4 },
{ 65115, 10, -4 },
{ 47794, 10, -4 },
{ 47794, 10, -4 },
{ 56454, 10, -4 },
{ 56454, 10, -4 },
{ 422, 10, -2 },
{ 47531, 10, -4 },
{ 31231, 10, -4 },
{ 8228, 10, -3 },
{ 75378, 10, -4 },
{ 41427, 10, -4 },
{ 34244, 10, -4 },
{ 29215, 10, -4 },
{ 70484, 10, -4 },
{ 70484, 10, -4 },
{ 42425, 10, -4 },
{ 42425, 10, -4 },
{ 76085, 10, -4 },
{ 84554, 10, -4 },
{ 86824, 10, -4 },
{ 2212, 10, -3 },
{ 14174, 10, -4 },
{ 1788, 10, -3 },
{ 25027, 10, -4 },
{ 32209, 10, -4 },
{ 37239, 10, -4 },
{ 70484, 10, -4 },
{ 70484, 10, -4 },
{ 42425, 10, -4 },
{ 42425, 10, -4 },
{ 56454, 10, -4 },
{ 56454, 10, -4 }
},
y {
{ 0, 10, 0 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -3008, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 342, 10, -3 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 13268, 10, -4 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -866, 10, -3 },
{ 413, 10, -4 },
{ -12855, 10, -4 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ -451, 10, -3 },
{ 6106, 10, -4 },
{ 5541, 10, -4 },
{ 2121, 10, -4 },
{ 6106, 10, -4 },
{ 14345, 10, -4 },
{ 19374, 10, -4 },
{ 12192, 10, -4 },
{ -119, 10, -2 },
{ 119, 10, -2 },
{ -119, 10, -2 },
{ 119, 10, -2 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 6239, 10, -4 },
{ 2533, 10, -4 },
{ -5414, 10, -4 },
{ -13931, 10, -4 },
{ -18961, 10, -4 },
{ -11779, 10, -4 },
{ -281, 10, -2 },
{ 281, 10, -2 },
{ -281, 10, -2 },
{ 281, 10, -2 },
{ -362, 10, -2 },
{ 362, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
8,
9,
9,
12,
13,
14,
15,
19,
20,
21,
22
},
aid2 {
11,
12,
14,
13,
15,
19,
20,
21,
22,
23,
24,
23,
24
}
}
}
}
}
},
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 { 45, 10, 1 }
},
{
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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 '00000371E07A30004000000000000000000000000000000000003060
00000000000000014000001C04000000000C28C55804B2008300000A8002204200704200002000
10088800080088082022A091108420002080002888071080C00E80000000000000000000000000
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 "4-ethylsulfonyl-N,N-dimethyl-4,4-diphenyl-butan-2-amine"
},
{
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 "4-ethylsulfonyl-N,N-dimethyl-4,4-diphenyl-2-butanamine"
},
{
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 "4-ethylsulfonyl-N,N-dimethyl-4,4-diphenylbut
an-2-amine"
},
{
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 "4-ethylsulfonyl-N,N-dimethyl-4,4-diphenylbutan-2-amine"
},
{
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 "4-ethylsulfonyl-N,N-dimethyl-4,4-diphenyl-butan-2-amine"
},
{
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-esyl-1-methyl-3,3-diphenyl-propyl)-dimethyl-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/C20H27NO2S/c1-5-24(22,23)20(16-17(2)21(3)4,18-12-
8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NLPGJSPLDNDKKZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "345.17625028"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H27NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "345.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2"
},
{
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 { 458, 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 "345.17625028"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}