PC-Compounds ::= {
{
id {
id cid 9561029
},
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
},
element {
cl,
cl,
cl,
cl,
s,
s,
o,
o,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
29,
30,
39,
40,
6,
15,
16,
21,
22,
11,
21,
49,
12,
22,
50,
33,
34,
15,
17,
21,
16,
18,
22,
19,
20,
23,
41,
24,
42,
25,
43,
26,
44,
25,
45,
26,
46,
47,
48,
29,
31,
33,
30,
32,
34,
35,
36,
37,
51,
38,
52,
53,
54,
39,
55,
40,
56,
39,
57,
40,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 9,
right 33,
rtop 27,
rbottom 53,
parity same,
type planar
},
planar {
left 12,
ltop -1,
lbottom 10,
right 34,
rtop 28,
rbottom 54,
parity same,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 40611, 10, -4 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 83913, 10, -4 },
{ 40611, 10, -4 },
{ 111972, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 40611, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 101233, 10, -4 },
{ 31951, 10, -4 },
{ 120632, 10, -4 },
{ 23291, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 101233, 10, -4 }
},
y {
{ -425, 10, -2 },
{ 425, 10, -2 },
{ -725, 10, -2 },
{ 725, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ -625, 10, -2 },
{ 625, 10, -2 },
{ -6, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ 237, 10, -2 },
{ -237, 10, -2 },
{ -144, 10, -2 },
{ 144, 10, -2 },
{ -444, 10, -2 },
{ 444, 10, -2 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ -606, 10, -2 },
{ 606, 10, -2 },
{ -606, 10, -2 },
{ 606, 10, -2 }
},
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
},
aid1 {
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
23,
24,
27,
27,
28,
28,
29,
30,
31,
32,
35,
36,
37,
38
},
aid2 {
15,
17,
16,
18,
19,
20,
23,
24,
25,
26,
25,
26,
29,
31,
30,
32,
35,
36,
37,
38,
39,
40,
39,
40
}
}
}
}
}
},
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 { 83, 10, 1 }
},
{
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 2
},
{
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 9
},
{
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 '00000371E07BB0006700000000000000000000000000000000003060
C1800000000000015400001E06180000000C02C1D824300180620000A802317310009600002405
001A88192006D80820B28197118021006088000889871888008E04000000008500000800000001
0A0000000000000000'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 "N-[(E)-(2,4-dichlorophenyl)methyleneamino]-2-[[2-[[(E)-(2,
4-dichlorophenyl)methyleneamino]carbamoyl]phenyl]disulfanyl]benzamide"
},
{
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 "N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(2E)-
2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-oxomethyl]phenyl]disulfanyl]ben
zamide"
},
{
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 "N-[(E)-(2,4-dichlorophenyl)methylideneamino]
-2-[[2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disu
lfanyl]benzamide"
},
{
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 "N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(
2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide"
},
{
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 "N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(
2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide"
},
{
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 "N-[(E)-(2,4-dichlorobenzylidene)amino]-2-[[2-[[(E)-(2,4-di
chlorobenzylidene)amino]carbamoyl]phenyl]disulfanyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H18Cl4N4O2S2/c29-19-11-9-17(23(31)13-19)15-33-
35-27(37)21-5-1-3-7-25(21)39-40-26-8-4-2-6-22(26)28(38)36-34-16-18-10-12-20(30
)14-24(18)32/h1-16H,(H,35,37)(H,36,38)/b33-15+,34-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SUXMNCJNEVPTAT-KXJQYHRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 84, 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 "647.959579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H18Cl4N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "648.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C(=C1)C(=O)NN=CC2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(
=O)NN=CC4=C(C=C(C=C4)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C(=C1)C(=O)N/N=C/C2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3
C(=O)N/N=C/C4=C(C=C(C=C4)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 "2021.10.14"
},
value fval { 134, 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 "645.962529"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}