PC-Compounds ::= {
{
id {
id cid 60361927
},
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
},
element {
cl,
s,
o,
o,
o,
n,
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
}
},
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,
14,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
18,
3,
4,
9,
11,
16,
7,
16,
28,
8,
10,
23,
9,
24,
25,
26,
27,
11,
12,
13,
14,
29,
15,
30,
15,
31,
32,
17,
18,
19,
20,
21,
33,
22,
34,
22,
35,
36
},
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 10,
below 23,
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
},
conformers {
{
x {
{ 72641, 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 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 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 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 55321, 10, -4 }
},
y {
{ 1683, 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 },
{ -12962, 10, -4 },
{ -23378, 10, -4 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 2183, 10, -3 },
{ 3183, 10, -3 },
{ 3183, 10, -3 },
{ 3683, 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 },
{ 1873, 10, -3 },
{ 3493, 10, -3 },
{ 3493, 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,
14,
17,
17,
18,
19,
20,
21
},
aid2 {
6,
11,
12,
13,
14,
15,
15,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 516, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07A30004400000000000000000000000000000000003460
80000000000000914000001E06100000000C2AC5D824B00182C0000A880221521070C20000240D
100888990806C8082032A19711842108609600A88D871888808E00000000000500000000000000
0A0000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benz
amide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(1,1-dioxo-3,4-dihydro-2H-1-benzothiopyran-4-yl
)benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochr
omen-4-yl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benz
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl]
-2-chloranyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-(1,1-diketo-3,4-dihydro-2H-thiochromen-4-yl)ben
zamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H14ClNO3S/c17-13-7-3-1-5-11(13)16(19)18-14-9-1
0-22(20,21)15-8-4-2-6-12(14)15/h1-8,14H,9-10H2,(H,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WSRPXNDIKRRSDA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "335.0382922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H14ClNO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=CC=CC=C3Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "335.0382922"
}
},
count {
heavy-atom 22,
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
}
}
}