PC-Compounds ::= {
{
id {
id cid 38777
},
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,
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
},
element {
cl,
s,
o,
o,
o,
o,
o,
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,
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,
2,
2,
2,
3,
3,
4,
5,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
20,
20,
21,
21,
22,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
22,
5,
6,
7,
35,
24,
25,
32,
67,
14,
17,
18,
14,
19,
18,
19,
18,
46,
47,
19,
48,
49,
32,
33,
34,
15,
16,
37,
38,
39,
40,
41,
42,
20,
21,
22,
43,
23,
44,
24,
24,
45,
26,
50,
51,
27,
29,
28,
52,
30,
32,
31,
53,
31,
54,
55,
56,
57,
58,
59,
60,
61,
36,
62,
63,
64,
65,
66
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 989, 10, -2 },
{ 1403, 10, -3 },
{ 8158, 10, -3 },
{ 989, 10, -2 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 8158, 10, -3 },
{ 7292, 10, -3 },
{ 9024, 10, -3 },
{ 989, 10, -2 },
{ 8158, 10, -3 },
{ 9024, 10, -3 },
{ 7292, 10, -3 },
{ 6292, 10, -3 },
{ 6792, 10, -3 },
{ 8158, 10, -3 },
{ 9024, 10, -3 },
{ 8158, 10, -3 },
{ 9024, 10, -3 },
{ 7292, 10, -3 },
{ 9024, 10, -3 },
{ 7292, 10, -3 },
{ 8158, 10, -3 },
{ 7292, 10, -3 },
{ 7292, 10, -3 },
{ 8158, 10, -3 },
{ 8158, 10, -3 },
{ 64259, 10, -4 },
{ 7292, 10, -3 },
{ 64259, 10, -4 },
{ 9024, 10, -3 },
{ 989, 10, -2 },
{ 8158, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 6292, 10, -3 },
{ 5672, 10, -3 },
{ 6292, 10, -3 },
{ 73289, 10, -4 },
{ 6482, 10, -3 },
{ 6255, 10, -3 },
{ 95609, 10, -4 },
{ 6755, 10, -3 },
{ 6755, 10, -3 },
{ 10427, 10, -3 },
{ 989, 10, -2 },
{ 7621, 10, -3 },
{ 86949, 10, -4 },
{ 66814, 10, -4 },
{ 70799, 10, -4 },
{ 86949, 10, -4 },
{ 5889, 10, -3 },
{ 7292, 10, -3 },
{ 5889, 10, -3 },
{ 102, 10, -1 },
{ 10427, 10, -3 },
{ 958, 10, -2 },
{ 8468, 10, -3 },
{ 7621, 10, -3 },
{ 7848, 10, -3 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 631, 10, -2 },
{ 6369, 10, -3 },
{ 731, 10, -2 },
{ 1031, 10, -2 },
{ 5869, 10, -3 },
{ 7235, 10, -3 },
{ 5503, 10, -3 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 1181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 3676, 10, -3 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 631, 10, -2 },
{ 781, 10, -2 },
{ 881, 10, -2 },
{ 931, 10, -2 },
{ 1031, 10, -2 },
{ 931, 10, -2 },
{ 1081, 10, -2 },
{ 1031, 10, -2 },
{ 1081, 10, -2 },
{ 1231, 10, -2 },
{ 1231, 10, -2 },
{ 6869, 10, -3 },
{ 6369, 10, -3 },
{ 343, 10, -2 },
{ 281, 10, -2 },
{ 219, 10, -2 },
{ 3986, 10, -3 },
{ 4213, 10, -3 },
{ 3366, 10, -3 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 612, 10, -2 },
{ 3, 10, 0 },
{ 393, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 79177, 10, -4 },
{ 72274, 10, -4 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 1143, 10, -2 },
{ 1062, 10, -2 },
{ 117731, 10, -4 },
{ 1262, 10, -2 },
{ 128469, 10, -4 },
{ 128469, 10, -4 },
{ 1262, 10, -2 },
{ 117731, 10, -4 },
{ 7344, 10, -3 },
{ 7344, 10, -3 },
{ 58321, 10, -4 },
{ 6059, 10, -3 },
{ 69059, 10, -4 },
{ 6179, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
20,
21,
22,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
20,
21,
22,
23,
24,
24,
27,
29,
28,
30,
31,
31
}
}
}
}
}
},
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 { 8, 10, 2 }
},
{
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 6
},
{
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 3
},
{
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 6
},
{
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 '00000371E07BB8004400000000000000000000000000000000003060
80000000000000014000001E06100800000C0EA5D826B3C683400482A80225527470C208012527
400988010E6FC88C2633C5BF9B863928E4C213C8E9A7B8DC628E00400200020008000080040004
001000000000000000'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-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-y
l)phenoxy]methyl]-N,N-dimethyl-benzamide;ethanesulfonic acid"
},
{
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-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-y
l)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid"
},
{
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-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-y
l)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid"
},
{
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-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-y
l)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid"
},
{
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-[[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]-2-
chloranyl-phenoxy]methyl]-N,N-dimethyl-benzamide;ethanesulfonic acid"
},
{
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-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1-yl)ph
enoxy]methyl]-N,N-dimethyl-benzamide;esylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28
(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4;1-2-6(3,4)5/h5-
11H,12H2,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKPVIFTWECXNPY-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.1765170"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H31ClN6O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "539.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(
=O)N(C)C)Cl)N)N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(
=O)N(C)C)Cl)N)N)C"
},
{
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 { 172, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.1765170"
}
},
count {
heavy-atom 36,
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 2,
tautomers -1
}
}
}