PC-Compounds ::= {
{
id {
id cid 59178342
},
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,
58,
59,
60
},
element {
s,
o,
o,
n,
n,
n,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
23,
27,
21,
24,
7,
8,
11,
9,
10,
13,
15,
21,
50,
9,
32,
33,
10,
34,
35,
36,
37,
38,
39,
12,
40,
41,
14,
42,
43,
16,
17,
15,
44,
45,
46,
47,
18,
48,
19,
49,
20,
24,
20,
51,
52,
22,
23,
25,
53,
54,
55,
26,
56,
27,
28,
29,
30,
57,
31,
58,
31,
59,
60
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
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,
58,
59,
60
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 176564, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 72641, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 141923, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 150583, 10, -4 },
{ 141923, 10, -4 },
{ 159244, 10, -4 },
{ 150583, 10, -4 },
{ 159244, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 167904, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 120617, 10, -4 },
{ 128588, 10, -4 },
{ 113822, 10, -4 },
{ 109837, 10, -4 },
{ 135383, 10, -4 },
{ 139369, 10, -4 },
{ 128588, 10, -4 },
{ 120617, 10, -4 },
{ 103297, 10, -4 },
{ 111267, 10, -4 },
{ 102607, 10, -4 },
{ 94637, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 150583, 10, -4 },
{ 136554, 10, -4 },
{ 72641, 10, -4 },
{ 150583, 10, -4 },
{ 164613, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 167904, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -24827, 10, -4 },
{ 5173, 10, -4 },
{ 10173, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ -9827, 10, -4 },
{ -9827, 10, -4 },
{ 5173, 10, -4 },
{ -4827, 10, -4 },
{ 10173, 10, -4 },
{ -9827, 10, -4 },
{ -4827, 10, -4 },
{ 10173, 10, -4 },
{ -9827, 10, -4 },
{ -4827, 10, -4 },
{ 5173, 10, -4 },
{ 20173, 10, -4 },
{ 10173, 10, -4 },
{ 25173, 10, -4 },
{ 20173, 10, -4 },
{ -4827, 10, -4 },
{ -9827, 10, -4 },
{ -19827, 10, -4 },
{ 5173, 10, -4 },
{ -4827, 10, -4 },
{ -9827, 10, -4 },
{ -19827, 10, -4 },
{ -448, 10, -3 },
{ -25173, 10, -4 },
{ -9619, 10, -4 },
{ -20035, 10, -4 },
{ -14576, 10, -4 },
{ -14576, 10, -4 },
{ 10999, 10, -4 },
{ 4097, 10, -4 },
{ -10653, 10, -4 },
{ -375, 10, -3 },
{ 14923, 10, -4 },
{ 14923, 10, -4 },
{ -14576, 10, -4 },
{ -14576, 10, -4 },
{ -77, 10, -4 },
{ -77, 10, -4 },
{ -14576, 10, -4 },
{ -14576, 10, -4 },
{ -77, 10, -4 },
{ -77, 10, -4 },
{ -1027, 10, -4 },
{ 23273, 10, -4 },
{ -16027, 10, -4 },
{ 31373, 10, -4 },
{ 23273, 10, -4 },
{ -25653, 10, -4 },
{ -1875, 10, -3 },
{ -1027, 10, -4 },
{ 1373, 10, -4 },
{ 172, 10, -3 },
{ -31373, 10, -4 },
{ -6498, 10, -4 },
{ -23156, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
16,
17,
18,
19,
26,
26,
27,
28,
29,
30
},
aid2 {
16,
17,
18,
19,
20,
20,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 632, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
81000000000000814000001E04100000000C08E5D806B0C183C0000888022D52D000820000250A
100888990864C8086032E09591942108609600E8C9871C88008E00000040000400000000008000
080000000000000000'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-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2H-thiochrom
ene-3-carboxamide"
},
{
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-[4-(3-formylphenyl)-1-piperazinyl]butyl]-2H-1-benzoth
iopyran-3-carboxamide"
},
{
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-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2H
-thiochromene-3-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-[4-[4-(3-formylphenyl)piperazin-1-yl]butyl]-2H-thiochrom
ene-3-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-[4-[4-(3-methanoylphenyl)piperazin-1-yl]butyl]-2H-thioch
romene-3-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-[4-[4-(3-formylphenyl)piperazino]butyl]-2H-thiochromene-
3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H29N3O2S/c29-18-20-6-5-8-23(16-20)28-14-12-27(
13-15-28)11-4-3-10-26-25(30)22-17-21-7-1-2-9-24(21)31-19-22/h1-2,5-9,16-18H,3-
4,10-15,19H2,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OVHSKXWUGFQHNP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "435.19804835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O"
},
{
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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.19804835"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}