PC-Compounds ::= {
{
id {
id cid 5477494
},
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
},
element {
cl,
s,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
4,
5,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
12,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
27
},
aid2 {
26,
5,
6,
7,
20,
14,
21,
40,
10,
14,
15,
11,
12,
29,
13,
17,
13,
14,
28,
16,
18,
19,
30,
31,
32,
21,
22,
24,
33,
25,
34,
21,
23,
26,
35,
26,
36,
27,
37,
27,
38,
39
},
order {
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 28,
parity any,
type tetrahedral
},
planar {
left 11,
ltop -1,
lbottom 9,
right 17,
rtop 22,
rbottom 21,
parity opposite,
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
},
conformers {
{
x {
{ 100868, 10, -4 },
{ 83548, 10, -4 },
{ 55293, 10, -4 },
{ 66227, 10, -4 },
{ 83548, 10, -4 },
{ 93548, 10, -4 },
{ 73548, 10, -4 },
{ 3808, 10, -3 },
{ 57567, 10, -4 },
{ 3308, 10, -3 },
{ 66227, 10, -4 },
{ 48907, 10, -4 },
{ 39771, 10, -4 },
{ 47861, 10, -4 },
{ 34013, 10, -4 },
{ 37692, 10, -4 },
{ 74888, 10, -4 },
{ 24067, 10, -4 },
{ 3989, 10, -3 },
{ 83548, 10, -4 },
{ 74888, 10, -4 },
{ 83548, 10, -4 },
{ 92208, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 92208, 10, -4 },
{ 25878, 10, -4 },
{ 48582, 10, -4 },
{ 57567, 10, -4 },
{ 43757, 10, -4 },
{ 36403, 10, -4 },
{ 31628, 10, -4 },
{ 20423, 10, -4 },
{ 46056, 10, -4 },
{ 83548, 10, -4 },
{ 97577, 10, -4 },
{ 13834, 10, -4 },
{ 39467, 10, -4 },
{ 23356, 10, -4 },
{ 88917, 10, -4 }
},
y {
{ -1835, 10, -4 },
{ 28165, 10, -4 },
{ -18471, 10, -4 },
{ 18165, 10, -4 },
{ 38165, 10, -4 },
{ 28165, 10, -4 },
{ 28165, 10, -4 },
{ -13859, 10, -4 },
{ 3165, 10, -4 },
{ -5199, 10, -4 },
{ -1835, 10, -4 },
{ -1835, 10, -4 },
{ 2233, 10, -4 },
{ -1178, 10, -3 },
{ -22994, 10, -4 },
{ 12014, 10, -4 },
{ 3165, 10, -4 },
{ -2404, 10, -3 },
{ -31085, 10, -4 },
{ 18165, 10, -4 },
{ 13165, 10, -4 },
{ -1835, 10, -4 },
{ 13165, 10, -4 },
{ -33175, 10, -4 },
{ -4022, 10, -3 },
{ 3165, 10, -4 },
{ -41265, 10, -4 },
{ 4357, 10, -4 },
{ 9365, 10, -4 },
{ 13303, 10, -4 },
{ 18079, 10, -4 },
{ 10725, 10, -4 },
{ -19024, 10, -4 },
{ -30436, 10, -4 },
{ -8035, 10, -4 },
{ 16265, 10, -4 },
{ -33823, 10, -4 },
{ -45236, 10, -4 },
{ -46929, 10, -4 },
{ 41265, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
18,
19,
24,
25
},
aid2 {
9,
18,
19,
24,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 894, 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 8
},
{
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 2
},
{
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 4
},
{
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 '00000371C07BB8004400000000000000000000000001000000003040
00000000000000010000001E0618080000082EC1D00432C082620082A801A5725070D204002102
001A8881B064D8086032C09191942008608C00C8C9871000000000000000000000000000000000
000000000000000000'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 "(5Z)-3-chloro-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)
hydrazono]-6-oxo-cyclohexa-1,3-diene-1-sulfonic acid"
},
{
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 "(5Z)-3-chloro-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)
hydrazinylidene]-6-oxo-1-cyclohexa-1,3-dienesulfonic acid"
},
{
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 "(5Z)-3-chloro-5-[(3-methyl-5-oxo-1-phenyl-4H
-pyrazol-4-yl)hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonic acid"
},
{
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 "(5Z)-3-chloro-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)
hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-sulfonic acid"
},
{
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 "(5Z)-3-chloranyl-5-[(3-methyl-5-oxidanylidene-1-phenyl-4H-
pyrazol-4-yl)hydrazinylidene]-6-oxidanylidene-cyclohexa-1,3-diene-1-sulfonic
acid"
},
{
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 "(5Z)-3-chloro-6-keto-5-[(5-keto-3-methyl-1-phenyl-2-pyrazo
lin-4-yl)hydrazono]cyclohexa-1,3-diene-1-sulfonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H13ClN4O5S/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-
11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,14,19H,1H3,(H,24,25,26)/b18
-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YSWYEXDKFKJFQP-PDGQHHTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.0295184"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13ClN4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=O)C1NN=C2C=C(C=C(C2=O)S(=O)(=O)O)Cl)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=O)C1N/N=C\2/C=C(C=C(C2=O)S(=O)(=O)O)Cl)C3=CC=CC=
C3"
},
{
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 { 137, 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 "408.0295184"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}