PC-Compounds ::= {
{
id {
id cid 24980914
},
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,
61,
62,
63,
64,
65,
66
},
element {
s,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
17,
23,
12,
18,
22,
33,
8,
9,
12,
10,
11,
14,
13,
18,
47,
10,
34,
35,
11,
36,
37,
38,
39,
40,
41,
13,
15,
42,
16,
43,
44,
17,
45,
46,
19,
48,
49,
50,
20,
21,
51,
22,
24,
25,
26,
27,
52,
53,
54,
28,
55,
30,
56,
31,
57,
29,
58,
29,
59,
60,
32,
61,
32,
62,
63,
64,
65,
66
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 12,
bottom 15,
below 42,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 14,
lbottom 48,
right 19,
rtop 51,
rbottom 21,
parity opposite,
type planar
}
},
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,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 6001, 10, -3 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 66592, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 6001, 10, -3 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ 575, 10, -2 },
{ 425, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 625, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ -475, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -206, 10, -2 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -306, 10, -2 },
{ 294, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 456, 10, -2 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 },
{ -444, 10, -2 },
{ 606, 10, -2 },
{ 363, 10, -2 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ -687, 10, -2 },
{ 687, 10, -2 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
20,
20,
21,
21,
22,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
15,
22,
24,
25,
26,
27,
28,
30,
31,
29,
29,
32,
32
}
}
}
}
}
},
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 { 63, 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 "2021.05.07"
},
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 10
},
{
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 '00000371F07B30004000000000000000000000000000000000003C60
80000000000000014000001E04100000000C2CC5D806B20683C004088802215210008208002420
100888818E0CC80C6636A4B53B94316866F61188A98798C8208E00000000000800000000000000
100000000000000000'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-[1-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-3-methylsulfa
nyl-propyl]-2-methoxy-benzamide"
},
{
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 "2-methoxy-N-[4-(methylthio)-1-oxo-1-[4-[(E)-3-phenylprop-2
-enyl]-1-piperazinyl]butan-2-yl]benzamide"
},
{
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 "2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E
)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide"
},
{
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 "2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop
-2-enyl]piperazin-1-yl]butan-2-yl]benzamide"
},
{
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 "2-methoxy-N-[4-methylsulfanyl-1-oxidanylidene-1-[4-[(E)-3-
phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide"
},
{
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-[1-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-3-(methylthio
)propyl]-2-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33N3O3S/c1-32-24-13-7-6-12-22(24)25(30)27-23(
14-20-33-2)26(31)29-18-16-28(17-19-29)15-8-11-21-9-4-3-5-10-21/h3-13,23H,14-20
H2,1-2H3,(H,27,30)/b11-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BVOLMZUDLKCIDZ-DHZHZOJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "467.22426310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)N2CCN(CC2)CC=CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)N2CCN(CC2)C/C=C/C3=CC=CC=C3"
},
{
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 { 872, 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 "467.22426310"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}