PC-Compounds ::= {
{
id {
id cid 70577169
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
14,
14,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
3,
4,
8,
10,
13,
31,
17,
19,
11,
17,
29,
18,
30,
11,
12,
13,
12,
14,
15,
26,
16,
15,
27,
28,
17,
19,
20,
21,
22,
23,
32,
24,
33,
34,
35,
36,
25,
37,
25,
38,
39
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54679, 10, -4 },
{ 89981, 10, -4 },
{ 49646, 10, -4 },
{ 59713, 10, -4 },
{ 107301, 10, -4 },
{ 107301, 10, -4 },
{ 89981, 10, -4 },
{ 46038, 10, -4 },
{ 8132, 10, -3 },
{ 6332, 10, -3 },
{ 8132, 10, -3 },
{ 72381, 10, -4 },
{ 89981, 10, -4 },
{ 6332, 10, -3 },
{ 72381, 10, -4 },
{ 98641, 10, -4 },
{ 98641, 10, -4 },
{ 37359, 10, -4 },
{ 107301, 10, -4 },
{ 28718, 10, -4 },
{ 3732, 10, -3 },
{ 115961, 10, -4 },
{ 20038, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 72453, 10, -4 },
{ 57963, 10, -4 },
{ 72453, 10, -4 },
{ 89981, 10, -4 },
{ 46062, 10, -4 },
{ 84611, 10, -4 },
{ 28742, 10, -4 },
{ 42678, 10, -4 },
{ 112861, 10, -4 },
{ 121331, 10, -4 },
{ 119061, 10, -4 },
{ 14681, 10, -4 },
{ 28617, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 6792, 10, -4 },
{ 1655, 10, -3 },
{ -1849, 10, -4 },
{ 15432, 10, -4 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ -1345, 10, -3 },
{ 11825, 10, -4 },
{ 155, 10, -3 },
{ 1758, 10, -4 },
{ -845, 10, -3 },
{ 6897, 10, -4 },
{ 655, 10, -3 },
{ -8658, 10, -4 },
{ -13797, 10, -4 },
{ 155, 10, -3 },
{ -845, 10, -3 },
{ 6858, 10, -4 },
{ 655, 10, -3 },
{ 11892, 10, -4 },
{ -3142, 10, -4 },
{ 155, 10, -3 },
{ 6925, 10, -4 },
{ -8108, 10, -4 },
{ -3075, 10, -4 },
{ 13096, 10, -4 },
{ -11779, 10, -4 },
{ -19996, 10, -4 },
{ -1965, 10, -3 },
{ 18025, 10, -4 },
{ 1965, 10, -3 },
{ 18092, 10, -4 },
{ -6262, 10, -4 },
{ -3819, 10, -4 },
{ -155, 10, -3 },
{ 6919, 10, -4 },
{ 10046, 10, -4 },
{ -14308, 10, -4 },
{ -6154, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
9,
10,
10,
11,
13,
14,
16,
18,
18,
20,
21,
23,
24
},
aid2 {
11,
17,
11,
12,
13,
12,
14,
15,
16,
15,
17,
20,
21,
23,
24,
25,
25
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 688, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07B38004000000000000000000000000000000000003060
80000000000000814000001E04104800000C0C81D80032C182C002028802A5525070C200102122
00088819006CC808263AC8919184700866D401C8D90790C0200E00040080000200000008010000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonami
de"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonami
de"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoli
ne-6-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonami
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-ethanoyl-4-oxidanyl-2-oxidanylidene-N-phenyl-1H-quinolin
e-6-sulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-acetyl-4-hydroxy-2-keto-N-phenyl-1H-quinoline-6-sulfonam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H14N2O5S/c1-10(20)15-16(21)13-9-12(7-8-14(13)1
8-17(15)22)25(23,24)19-11-5-3-2-4-6-11/h2-9,19H,1H3,(H2,18,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RAFORGREYNCBOH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.06234272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H14N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 121, 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 "358.06234272"
}
},
count {
heavy-atom 25,
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
}
}
}