PC-Compounds ::= {
{
id {
id cid 654407
},
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
},
element {
s,
o,
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,
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,
3,
3,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
4,
5,
9,
18,
11,
16,
14,
17,
20,
29,
32,
30,
33,
12,
13,
20,
22,
46,
12,
14,
34,
35,
36,
15,
37,
38,
39,
40,
19,
20,
17,
41,
42,
43,
44,
23,
24,
21,
45,
22,
25,
26,
27,
47,
28,
48,
31,
49,
30,
50,
29,
51,
29,
52,
31,
53,
54,
55,
56,
57,
58,
59
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 14,
below 34,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 84962, 10, -4 },
{ 94962, 10, -4 },
{ 81301, 10, -4 },
{ 124602, 10, -4 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 133263, 10, -4 },
{ 2, 10, 0 },
{ 67272, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 93252, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 31963, 10, -4 },
{ 130163, 10, -4 },
{ 138632, 10, -4 },
{ 136363, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 56, 10, -2 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ 1426, 10, -3 },
{ -306, 10, -3 },
{ -294, 10, -2 },
{ 256, 10, -2 },
{ -29642, 10, -4 },
{ 6, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 206, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ 356, 10, -2 },
{ 106, 10, -2 },
{ -94, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ -9053, 10, -4 },
{ -29747, 10, -4 },
{ 106, 10, -2 },
{ 256, 10, -2 },
{ 206, 10, -2 },
{ -24608, 10, -4 },
{ -14192, 10, -4 },
{ 206, 10, -2 },
{ -24675, 10, -4 },
{ 125, 10, -2 },
{ 6677, 10, -4 },
{ -226, 10, -4 },
{ -15226, 10, -4 },
{ -8323, 10, -4 },
{ 14774, 10, -4 },
{ 21677, 10, -4 },
{ 36426, 10, -4 },
{ 29523, 10, -4 },
{ 4035, 10, -3 },
{ 4035, 10, -3 },
{ -32, 10, -2 },
{ -356, 10, -2 },
{ -6, 10, -2 },
{ 237, 10, -2 },
{ -2854, 10, -4 },
{ -35946, 10, -4 },
{ 75, 10, -2 },
{ 318, 10, -2 },
{ -11071, 10, -4 },
{ 15231, 10, -4 },
{ 175, 10, -2 },
{ 25969, 10, -4 },
{ -19294, 10, -4 },
{ -21596, 10, -4 },
{ -30056, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
15,
15,
18,
18,
19,
21,
21,
22,
23,
24,
25,
26,
27,
28,
30
},
aid2 {
20,
22,
12,
19,
20,
23,
24,
21,
22,
25,
26,
27,
28,
31,
30,
29,
29,
31
}
}
}
}
}
},
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 { 804, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 '00000371E07B38004000000000000000000000000000000000003460
81000000000000814000001E04104000000C1CE1D80632C782C00402880225525070C208102122
000888190E6CC80F262AC4F19B87302866D419DAE98790D0030E20800002000200004100000400
040000000000000000'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-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H
-quinolin-3-yl)methyl]benzenesulfonamide"
},
{
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-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H
-quinolin-3-yl)methyl]benzenesulfonamide"
},
{
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-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-me
thoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide"
},
{
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-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H
-quinolin-3-yl)methyl]benzenesulfonamide"
},
{
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-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxidan
ylidene-1H-quinolin-3-yl)methyl]benzenesulfonamide"
},
{
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-(1,4-dioxan-2-ylmethyl)-N-[(2-keto-7-methoxy-1H-quinolin
-3-yl)methyl]-4-methoxy-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14
-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,2
0H,9-10,13-15H2,1-2H3,(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IZAZPLRAWSHEBB-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 "474.14607235"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H26N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "474.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)
NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)
NC3=O"
},
{
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 { 112, 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 "474.14607235"
}
},
count {
heavy-atom 33,
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
}
}
}