PC-Compounds ::= {
{
id {
id cid 60360294
},
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
},
element {
cl,
s,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
23,
3,
4,
9,
11,
14,
7,
14,
29,
8,
10,
24,
9,
25,
26,
27,
28,
11,
12,
13,
15,
30,
16,
31,
17,
16,
32,
33,
18,
34,
35,
19,
20,
21,
36,
22,
37,
23,
38,
23,
39
},
order {
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 10,
below 24,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 5166, 10, -3 },
{ 4166, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 5203, 10, -3 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 41291, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 }
},
y {
{ 3683, 10, -3 },
{ -2817, 10, -3 },
{ -3683, 10, -3 },
{ -3683, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -7823, 10, -4 },
{ -28516, 10, -4 },
{ 683, 10, -3 },
{ -12962, 10, -4 },
{ -23378, 10, -4 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ -507, 10, -3 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -28996, 10, -4 },
{ -22093, 10, -4 },
{ 493, 10, -3 },
{ -1624, 10, -4 },
{ -34716, 10, -4 },
{ -9841, 10, -4 },
{ -26499, 10, -4 },
{ 22656, 10, -4 },
{ 15754, 10, -4 },
{ 1063, 10, -3 },
{ 3493, 10, -3 },
{ 1873, 10, -3 },
{ 4303, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
10,
11,
12,
13,
15,
18,
18,
19,
20,
21,
22
},
aid2 {
6,
11,
12,
13,
15,
16,
16,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 522, 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 '00000371E07A30004400000000000000000000000000000000003460
80000000000000914000001E06100000000C2AC5D824B00182C0000A880221521070C20000200D
10088899080688082032A19711842008609600A888071888808E04000000000400000800000000
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 "2-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen
-4-yl)acetamide"
},
{
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-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-1-benzothio
pyran-4-yl)acetamide"
},
{
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-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide"
},
{
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-(4-chlorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen
-4-yl)acetamide"
},
{
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-[1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl]
-2-(4-chlorophenyl)ethanamide"
},
{
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 "2-(4-chlorophenyl)-N-(1,1-diketo-3,4-dihydro-2H-thiochrome
n-4-yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16ClNO3S/c18-13-7-5-12(6-8-13)11-17(20)19-15-
9-10-23(21,22)16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XWBNMJZFKSYDLW-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 { 27, 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 "349.0539422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16ClNO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)CC3=CC=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)CC3=CC=C(C=C3)Cl"
},
{
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 { 716, 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 "349.0539422"
}
},
count {
heavy-atom 23,
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
}
}
}