PC-Compounds ::= {
{
id {
id cid 60360279
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
19,
23,
4,
5,
10,
12,
17,
8,
17,
29,
9,
11,
24,
10,
25,
26,
27,
28,
12,
13,
14,
15,
30,
16,
31,
16,
32,
33,
18,
19,
20,
21,
22,
34,
23,
35,
23,
36
},
order {
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 11,
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
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 55321, 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 }
},
y {
{ 1183, 10, -3 },
{ 4183, 10, -3 },
{ -3317, 10, -3 },
{ -4183, 10, -3 },
{ -4183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ -1317, 10, -3 },
{ -1817, 10, -3 },
{ -2817, 10, -3 },
{ -1817, 10, -3 },
{ -2817, 10, -3 },
{ -12823, 10, -4 },
{ -33516, 10, -4 },
{ -17962, 10, -4 },
{ -28378, 10, -4 },
{ 183, 10, -3 },
{ 1183, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ 2683, 10, -3 },
{ 2683, 10, -3 },
{ 3183, 10, -3 },
{ -1007, 10, -3 },
{ -19246, 10, -4 },
{ -12344, 10, -4 },
{ -33996, 10, -4 },
{ -27093, 10, -4 },
{ -7, 10, -3 },
{ -6624, 10, -4 },
{ -39716, 10, -4 },
{ -14841, 10, -4 },
{ -31499, 10, -4 },
{ 1373, 10, -3 },
{ 2993, 10, -3 },
{ 2993, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
11,
12,
13,
14,
15,
18,
18,
19,
20,
21,
22
},
aid2 {
7,
12,
13,
14,
15,
16,
16,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 548, 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 '00000371C07A30004600000000000000000000000000000000003460
80000000000000914000001E06100000000C2AC5D824B00182C0000A880221521070C20000240D
100888990806C8082032A19711842108609600A88D871888808E04000000008500000800000001
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 "2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)
benzamide"
},
{
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 "2,4-dichloro-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 "2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-thi
ochromen-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 "2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)
benzamide"
},
{
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]
-2,4-bis(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 "2,4-dichloro-N-(1,1-diketo-3,4-dihydro-2H-thiochromen-4-yl
)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H13Cl2NO3S/c17-10-5-6-11(13(18)9-10)16(20)19-1
4-7-8-23(21,22)15-4-2-1-3-12(14)15/h1-6,9,14H,7-8H2,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NRJKFOLAGOUJSM-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 { 34, 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 "368.9993198"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H13Cl2NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.2"
},
{
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=C(C=C(C=C3)Cl)Cl"
},
{
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=C(C=C(C=C3)Cl)Cl"
},
{
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 "368.9993198"
}
},
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
}
}
}