PC-Compounds ::= {
{
id {
id cid 67742999
},
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,
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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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
element {
cl,
cl,
s,
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
34,
37,
37,
37,
38,
38,
38,
41,
41,
41,
42,
42,
42,
43,
43,
43,
45,
45,
45
},
aid2 {
32,
35,
20,
23,
44,
45,
9,
24,
22,
24,
36,
19,
22,
22,
24,
29,
23,
34,
36,
21,
23,
36,
41,
59,
37,
39,
64,
38,
40,
65,
39,
40,
40,
44,
39,
44,
25,
26,
21,
27,
28,
32,
46,
33,
47,
30,
48,
31,
49,
50,
51,
52,
31,
53,
54,
35,
35,
55,
56,
57,
58,
42,
60,
61,
43,
62,
63,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 90395, 10, -4 },
{ 94922, 10, -4 },
{ 923, 10, -3 },
{ 34921, 10, -4 },
{ 6443, 10, -4 },
{ 106231, 10, -4 },
{ 1732, 10, -3 },
{ 2232, 10, -3 },
{ 106231, 10, -4 },
{ 90395, 10, -4 },
{ 121231, 10, -4 },
{ 77601, 10, -4 },
{ 112242, 10, -4 },
{ 94922, 10, -4 },
{ 103582, 10, -4 },
{ 86261, 10, -4 },
{ 1732, 10, -3 },
{ 80933, 10, -4 },
{ 80933, 10, -4 },
{ 25411, 10, -4 },
{ 96231, 10, -4 },
{ 1232, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 72272, 10, -4 },
{ 72272, 10, -4 },
{ 28198, 10, -4 },
{ 63612, 10, -4 },
{ 63612, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 111231, 10, -4 },
{ 1732, 10, -3 },
{ 111231, 10, -4 },
{ 68941, 10, -4 },
{ 120902, 10, -4 },
{ 86261, 10, -4 },
{ 103582, 10, -4 },
{ 126231, 10, -4 },
{ 6028, 10, -3 },
{ 129563, 10, -4 },
{ 94922, 10, -4 },
{ 86261, 10, -4 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 72272, 10, -4 },
{ 72272, 10, -4 },
{ 33214, 10, -4 },
{ 31843, 10, -4 },
{ 23182, 10, -4 },
{ 58243, 10, -4 },
{ 58243, 10, -4 },
{ 3135, 10, -3 },
{ 1166, 10, -2 },
{ 114331, 10, -4 },
{ 105862, 10, -4 },
{ 124331, 10, -4 },
{ 64956, 10, -4 },
{ 72926, 10, -4 },
{ 116917, 10, -4 },
{ 124888, 10, -4 },
{ 77601, 10, -4 },
{ 112242, 10, -4 },
{ 120862, 10, -4 },
{ 129331, 10, -4 },
{ 1316, 10, -2 },
{ 6338, 10, -3 },
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{ 5718, 10, -3 },
{ 132663, 10, -4 },
{ 134932, 10, -4 },
{ 126463, 10, -4 },
{ 83161, 10, -4 },
{ 80892, 10, -4 },
{ 89361, 10, -4 }
},
y {
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{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
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{ 84249, 10, -4 },
{ 64355, 10, -4 },
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{ 73866, 10, -4 },
{ 43477, 10, -4 },
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{ 84249, 10, -4 },
{ 33477, 10, -4 },
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{ 40369, 10, -4 },
{ 40369, 10, -4 },
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{ 46577, 10, -4 },
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{ 856, 10, -2 },
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{ 30377, 10, -4 },
{ 94809, 10, -4 },
{ 103279, 10, -4 },
{ 101009, 10, -4 },
{ 85958, 10, -4 },
{ 3062, 10, -3 },
{ 3062, 10, -3 },
{ 3062, 10, -3 },
{ 3062, 10, -3 },
{ 46569, 10, -4 },
{ 46569, 10, -4 },
{ 68829, 10, -4 },
{ 66559, 10, -4 },
{ 75029, 10, -4 },
{ 45739, 10, -4 },
{ 43469, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 43469, 10, -4 },
{ 45739, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
9,
10,
10,
12,
12,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
25,
26,
27,
28,
30,
32,
33
},
aid2 {
20,
23,
9,
24,
22,
22,
24,
21,
23,
39,
40,
40,
44,
39,
44,
25,
26,
21,
27,
28,
32,
33,
30,
31,
31,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 717, 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 12
},
{
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 3
},
{
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 7
},
{
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 '00000371F07BF800660000000000000000000000000162C000003C60
8000000000005801FC00001E0614000000080AC15624B3D9B7D81008AC0124627C0083F0A9610F
B8699AFC3866988828A2E19B9184200868972248C8271000000000004000020001040000800004
000208000000000000'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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlor
ophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-methylsulfany
l-1,3,5-triazine-2,4-diamine"
},
{
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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichloro
phenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-(methylthio)-1
,3,5-triazine-2,4-diamine"
},
{
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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichloro
phenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;2-N,4-N-diethyl-
6-methylsulfanyl-1,3,5-triazine-2,4-diamine"
},
{
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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichloro
phenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;2-N,4-N-diethyl-6-methylsulfan
yl-1,3,5-triazine-2,4-diamine"
},
{
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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlor
ophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-methylsulfany
l-1,3,5-triazine-2,4-diamine"
},
{
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 "1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlor
ophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-quinone;ethyl-[4-(ethylamino)-6-(me
thylthio)-s-triazin-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H11N3OS.C9H6Cl2N2O3.C8H15N5S/c1-11-9(14)13(2)1
0-12-7-5-3-4-6-8(7)15-10;1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5;1-4-9-6-1
1-7(10-5-2)13-8(12-6)14-3/h3-6H,1-2H3,(H,11,14);2-4H,1H3;4-5H2,1-3H3,(H2,9,10,
11,12,13)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CUVWVAFJCQAKLH-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "694.1426473"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32Cl2N10O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "695.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC1=NC(=NC(=N1)SC)NCC.CNC(=O)N(C)C1=NC2=CC=CC=C2S1.CN1C(
=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC1=NC(=NC(=N1)SC)NCC.CNC(=O)N(C)C1=NC2=CC=CC=C2S1.CN1C(
=O)N(OC1=O)C2=CC(=C(C=C2)Cl)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 { 211, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "694.1426473"
}
},
count {
heavy-atom 45,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}