PC-Compounds ::= {
{
id {
id cid 60159948
},
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,
63,
64,
65,
66,
67
},
element {
s,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
3,
4,
6,
19,
13,
29,
33,
9,
12,
13,
14,
15,
9,
10,
13,
34,
35,
36,
11,
37,
38,
12,
39,
40,
41,
42,
16,
43,
44,
18,
21,
17,
45,
46,
18,
47,
48,
25,
23,
24,
22,
30,
31,
32,
28,
49,
26,
27,
26,
50,
27,
51,
29,
52,
53,
54,
29,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
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,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 5532, 10, -3 },
{ 103622, 10, -4 },
{ 93622, 10, -4 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 107282, 10, -4 },
{ 133263, 10, -4 },
{ 46381, 10, -4 },
{ 124602, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 46381, 10, -4 },
{ 124602, 10, -4 },
{ 115942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 141923, 10, -4 },
{ 138263, 10, -4 },
{ 128263, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 46453, 10, -4 },
{ 115942, 10, -4 },
{ 101913, 10, -4 },
{ 46453, 10, -4 },
{ 129972, 10, -4 },
{ 115942, 10, -4 },
{ 31963, 10, -4 },
{ 145023, 10, -4 },
{ 147292, 10, -4 },
{ 138823, 10, -4 },
{ 132893, 10, -4 },
{ 141363, 10, -4 },
{ 143632, 10, -4 },
{ 133632, 10, -4 },
{ 125163, 10, -4 },
{ 122893, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ -5173, 10, -4 },
{ -10173, 10, -4 },
{ -13834, 10, -4 },
{ 3487, 10, -4 },
{ 25068, 10, -4 },
{ -10173, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ 19827, 10, -4 },
{ 24827, 10, -4 },
{ 19827, 10, -4 },
{ -173, 10, -4 },
{ 14827, 10, -4 },
{ 448, 10, -3 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ 25173, 10, -4 },
{ -173, 10, -4 },
{ 14827, 10, -4 },
{ 9619, 10, -4 },
{ 20035, 10, -4 },
{ 19827, 10, -4 },
{ 6166, 10, -4 },
{ 23487, 10, -4 },
{ 20102, 10, -4 },
{ -3973, 10, -4 },
{ -424, 10, -4 },
{ -424, 10, -4 },
{ -19097, 10, -4 },
{ -25999, 10, -4 },
{ -29923, 10, -4 },
{ -29923, 10, -4 },
{ -25999, 10, -4 },
{ -19097, 10, -4 },
{ 4001, 10, -4 },
{ 10903, 10, -4 },
{ 1875, 10, -3 },
{ 25653, 10, -4 },
{ 29576, 10, -4 },
{ 29576, 10, -4 },
{ -172, 10, -3 },
{ -11373, 10, -4 },
{ 12927, 10, -4 },
{ 31373, 10, -4 },
{ -3273, 10, -4 },
{ 21027, 10, -4 },
{ 6498, 10, -4 },
{ 14457, 10, -4 },
{ 22927, 10, -4 },
{ 25196, 10, -4 },
{ 3066, 10, -4 },
{ 797, 10, -4 },
{ 9266, 10, -4 },
{ 26587, 10, -4 },
{ 28856, 10, -4 },
{ 20387, 10, -4 },
{ 25483, 10, -4 },
{ 17022, 10, -4 },
{ 1472, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
15,
15,
18,
19,
19,
21,
22,
22,
23,
24,
25,
28
},
aid2 {
13,
18,
21,
25,
23,
24,
28,
26,
27,
26,
27,
29,
29
}
}
}
}
}
},
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 { 779, 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 5
},
{
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 0
},
{
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 5
},
{
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 '00000371F07B38004000000000000000000000000000000000003C78
81000000000000B14000001E04004000000F0CC1D80632C783000402880225525070C208102122
000888190E6C880C263AC4F19B84302864C611C8E807B8C1F00F90400100000200002080020000
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 "[1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]-(6-methoxy-3,
4-dihydro-2H-quinolin-1-yl)methanone"
},
{
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 "[1-(4-tert-butylphenyl)sulfonyl-3-piperidinyl]-(6-methoxy-
3,4-dihydro-2H-quinolin-1-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-(6-m
ethoxy-3,4-dihydro-2H-quinolin-1-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-(6-methoxy-
3,4-dihydro-2H-quinolin-1-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-(6-methoxy-
3,4-dihydro-2H-quinolin-1-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]-(6-methoxy-3,
4-dihydro-2H-quinolin-1-yl)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H34N2O4S/c1-26(2,3)21-9-12-23(13-10-21)33(30,3
1)27-15-5-8-20(18-27)25(29)28-16-6-7-19-17-22(32-4)11-14-24(19)28/h9-14,17,20H
,5-8,15-16,18H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WOQNNCXSPCLKRN-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 { 46, 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 "470.22392874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H34N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCCC4=C3C=C
C(=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCCC4=C3C=C
C(=C4)OC"
},
{
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 { 753, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.22392874"
}
},
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
}
}
}