PC-Compounds ::= {
{
id {
id cid 2729
},
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,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21
},
aid2 {
16,
10,
11,
9,
18,
19,
6,
7,
8,
8,
9,
22,
23,
10,
12,
11,
13,
26,
24,
25,
14,
15,
16,
27,
17,
28,
20,
29,
21,
30,
20,
21,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop 6,
lbottom 7,
right 8,
rtop 5,
rbottom 26,
parity any,
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
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 44106, 10, -4 },
{ 40121, 10, -4 },
{ 5203, 10, -3 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 },
{ 1758, 10, -3 },
{ 1531, 10, -3 },
{ 2378, 10, -3 },
{ 78678, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -9585, 10, -4 },
{ -29827, 10, -4 },
{ 20173, 10, -4 },
{ -9827, 10, -4 },
{ 5173, 10, -4 },
{ -14827, 10, -4 },
{ -14827, 10, -4 },
{ 173, 10, -4 },
{ 15173, 10, -4 },
{ -24827, 10, -4 },
{ -24827, 10, -4 },
{ -948, 10, -3 },
{ -948, 10, -3 },
{ -30173, 10, -4 },
{ -30173, 10, -4 },
{ -14619, 10, -4 },
{ -14619, 10, -4 },
{ 30173, 10, -4 },
{ 15173, 10, -4 },
{ -25035, 10, -4 },
{ -25035, 10, -4 },
{ 625, 10, -3 },
{ -653, 10, -4 },
{ 14097, 10, -4 },
{ 20999, 10, -4 },
{ 3273, 10, -4 },
{ -328, 10, -3 },
{ -328, 10, -3 },
{ -36373, 10, -4 },
{ -36373, 10, -4 },
{ -11498, 10, -4 },
{ 30173, 10, -4 },
{ 36373, 10, -4 },
{ 30173, 10, -4 },
{ 20543, 10, -4 },
{ 12073, 10, -4 },
{ 9804, 10, -4 },
{ -28156, 10, -4 },
{ -28156, 10, -4 }
},
style {
annotation {
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
6,
6,
7,
7,
10,
11,
12,
13,
14,
15,
16,
17
},
aid2 {
8,
10,
12,
11,
13,
14,
15,
16,
17,
20,
21,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 381, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A00004400000000000000000000000000000000003460
80000000000000914000001C06000000000C02C15824320183000008800220420000020000200D
10088818080288082022A113108420002080002888070080C00E00020020000400000004004000
080000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-am
ine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chloro-9-thioxanthenylidene)-N,N-dimethyl-1-propanami
ne"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chlorothioxanthen-9-ylidene)-N,N-dimeth
ylpropan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-ami
ne"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chloranylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1
-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-
18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WSPOMRSOLSGNFJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "315.0848484"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18ClNS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "315.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=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 "2021.10.14"
},
value fval { 285, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "315.0848484"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}