PC-Compounds ::= {
{
id {
id cid 65869
},
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
},
element {
br,
s,
s,
s,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
24
},
aid2 {
23,
5,
6,
7,
13,
14,
18,
24,
25,
22,
31,
15,
22,
19,
25,
25,
26,
26,
40,
41,
26,
42,
43,
16,
17,
15,
27,
28,
29,
30,
20,
32,
21,
33,
19,
34,
35,
24,
23,
36,
23,
37,
38,
39
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 55981, 10, -4 },
{ 75468, 10, -4 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 73776, 10, -4 },
{ 90413, 10, -4 },
{ 106236, 10, -4 },
{ 92224, 10, -4 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 65686, 10, -4 },
{ 80468, 10, -4 },
{ 96291, 10, -4 },
{ 452, 10, -2 },
{ 41215, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 24631, 10, -4 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 5386, 10, -3 },
{ 49875, 10, -4 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 61079, 10, -4 },
{ 10988, 10, -3 },
{ 108758, 10, -4 },
{ 95868, 10, -4 },
{ 86057, 10, -4 }
},
y {
{ -6228, 10, -3 },
{ -2228, 10, -3 },
{ 2272, 10, -3 },
{ 49744, 10, -4 },
{ -2228, 10, -3 },
{ -2228, 10, -3 },
{ -1228, 10, -3 },
{ 272, 10, -3 },
{ 33652, 10, -4 },
{ 40039, 10, -4 },
{ 47084, 10, -4 },
{ 57264, 10, -4 },
{ -3228, 10, -3 },
{ 1772, 10, -3 },
{ 772, 10, -3 },
{ -3728, 10, -3 },
{ -3728, 10, -3 },
{ 3272, 10, -3 },
{ 3772, 10, -3 },
{ -4728, 10, -3 },
{ -4728, 10, -3 },
{ -728, 10, -3 },
{ -5228, 10, -3 },
{ 47665, 10, -4 },
{ 41084, 10, -4 },
{ 48129, 10, -4 },
{ 23546, 10, -4 },
{ 16643, 10, -4 },
{ 1894, 10, -4 },
{ 8796, 10, -4 },
{ -918, 10, -3 },
{ -3418, 10, -3 },
{ -3418, 10, -3 },
{ 38546, 10, -4 },
{ 31643, 10, -4 },
{ -5038, 10, -3 },
{ -5038, 10, -3 },
{ -1038, 10, -3 },
{ 51814, 10, -4 },
{ 52099, 10, -4 },
{ 41419, 10, -4 },
{ 6228, 10, -3 },
{ 57912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
9,
9,
13,
13,
16,
17,
19,
20,
21
},
aid2 {
24,
25,
19,
25,
16,
17,
20,
21,
24,
23,
23
}
}
}
}
}
},
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 { 586, 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 7
},
{
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 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 '00000371E073B0006010000000000000000000000001600000003000
0000000000000001C000001C0450400001A808C55604B1919248100AA4012463647042F0B9610A
3C08889C1020A8882022A01110802000208002288A370000000000010000000000000002000000
000000000000000000'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-(4-bromophenyl)sulfonyl-N
'-[2-[(2-guanidinothiazol-4-yl)methylsulfanyl]ethyl]formamidine"
},
{
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-(4-bromophenyl)sulfonyl-N
'-[2-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]ethyl]methanimidamide"
},
{
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-(4-bromophenyl)sulfonyl-N'-[2-[[2-(di
aminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide"
},
{
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-(4-bromophenyl)sulfonyl-N
'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]metha
nimidamide"
},
{
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
'-[2-[[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-
N-(4-bromophenyl)sulfonyl-methanimidamide"
},
{
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-brosyl-N
'-[2-[(2-guanidinothiazol-4-yl)methylthio]ethyl]formamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9
-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,2
0,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZQHFZHPUZXNPMF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "475.97585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H17BrN6O2S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.4"
},
{
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(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br"
},
{
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(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br"
},
{
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 { 198, 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 "475.97585"
}
},
count {
heavy-atom 26,
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 1,
tautomers -1
}
}
}