PC-Compounds ::= {
{
id {
id cid 645847
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
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,
1,
1,
1,
2,
2,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34
},
aid2 {
3,
4,
8,
17,
10,
14,
25,
32,
26,
33,
20,
12,
15,
20,
21,
49,
11,
12,
35,
13,
36,
37,
38,
39,
14,
40,
41,
42,
43,
16,
44,
45,
18,
20,
22,
23,
19,
46,
21,
24,
28,
25,
47,
27,
48,
30,
31,
26,
27,
50,
29,
51,
30,
34,
52,
53,
54,
55,
33,
56,
57,
58,
59,
60,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 35,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 81282, 10, -4 },
{ 55871, 10, -4 },
{ 76282, 10, -4 },
{ 86282, 10, -4 },
{ 98442, 10, -4 },
{ 116363, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72052, 10, -4 },
{ 63961, 10, -4 },
{ 68962, 10, -4 },
{ 58961, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 89942, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 37702, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 107263, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 37817, 10, -4 },
{ 107422, 10, -4 },
{ 116443, 10, -4 },
{ 2, 10, 0 },
{ 58437, 10, -4 },
{ 75152, 10, -4 },
{ 77716, 10, -4 },
{ 57856, 10, -4 },
{ 61841, 10, -4 },
{ 75026, 10, -4 },
{ 68313, 10, -4 },
{ 5961, 10, -3 },
{ 52897, 10, -4 },
{ 74742, 10, -4 },
{ 78728, 10, -4 },
{ 55301, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 55301, 10, -4 },
{ 112632, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 44017, 10, -4 },
{ 37889, 10, -4 },
{ 31618, 10, -4 },
{ 111395, 10, -4 },
{ 103413, 10, -4 },
{ 122543, 10, -4 },
{ 118579, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ 2754, 10, -4 },
{ 18632, 10, -4 },
{ 11414, 10, -4 },
{ -5907, 10, -4 },
{ 33169, 10, -4 },
{ 22822, 10, -4 },
{ -32246, 10, -4 },
{ -2246, 10, -4 },
{ -32246, 10, -4 },
{ 12754, 10, -4 },
{ 18632, 10, -4 },
{ 2754, 10, -4 },
{ 28142, 10, -4 },
{ 28142, 10, -4 },
{ -12246, 10, -4 },
{ -17246, 10, -4 },
{ 7754, 10, -4 },
{ -12246, 10, -4 },
{ -17246, 10, -4 },
{ -27246, 10, -4 },
{ -27246, 10, -4 },
{ 17754, 10, -4 },
{ 2754, 10, -4 },
{ -119, 10, -2 },
{ 22754, 10, -4 },
{ 17754, 10, -4 },
{ 7754, 10, -4 },
{ -32593, 10, -4 },
{ -27454, 10, -4 },
{ -17038, 10, -4 },
{ -19, 10, -2 },
{ 38446, 10, -4 },
{ 33238, 10, -4 },
{ -32488, 10, -4 },
{ 9939, 10, -4 },
{ 13262, 10, -4 },
{ 21153, 10, -4 },
{ 383, 10, -3 },
{ -3072, 10, -4 },
{ 29431, 10, -4 },
{ 34308, 10, -4 },
{ 34308, 10, -4 },
{ 29431, 10, -4 },
{ -18072, 10, -4 },
{ -1117, 10, -3 },
{ -6046, 10, -4 },
{ 20854, 10, -4 },
{ -3446, 10, -4 },
{ -38446, 10, -4 },
{ 4654, 10, -4 },
{ -38792, 10, -4 },
{ -13918, 10, -4 },
{ -1972, 10, -4 },
{ 4299, 10, -4 },
{ -1829, 10, -4 },
{ 43206, 10, -4 },
{ 43175, 10, -4 },
{ 3213, 10, -3 },
{ 39059, 10, -4 },
{ -2713, 10, -3 },
{ -35608, 10, -4 },
{ -37845, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
16,
16,
17,
17,
18,
19,
19,
21,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
20,
21,
12,
18,
20,
22,
23,
19,
21,
24,
28,
25,
27,
30,
26,
27,
29,
30
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 886, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000000001200000003460
81000000000000914000001E04104000000C1CE1D80632C782C00402880225525070C208102122
000888190EECC80F262AC4F19B87382AE4D411DAE98790D0C20EC0800244001240008100048800
248000000000000000'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 "N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(tetrahy
drofuran-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide"
},
{
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 "N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-oxola
nylmethyl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide"
},
{
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 "N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)meth
yl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide"
},
{
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 "N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-
2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide"
},
{
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 "N-[(5,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-
N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide"
},
{
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 "N-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl]-N-(tetrah
ydrofurfuryl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H28N2O6S/c1-16-10-17(2)21-12-18(25(28)26-22(21
)11-16)14-27(15-19-4-3-7-31-19)34(29,30)20-5-6-23-24(13-20)33-9-8-32-23/h5-6,1
0-13,19H,3-4,7-9,14-15H2,1-2H3,(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VMOHYTAQHJCGDB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "484.16680779"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "484.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3CCCO3)S(=O)(=O)C4=CC5=C(C=
C4)OCCO5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CC3CCCO3)S(=O)(=O)C4=CC5=C(C=
C4)OCCO5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 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 "484.16680779"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}