PC-Compounds ::= {
{
id {
id cid 53297466
},
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,
68,
69,
70,
71
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
4,
5,
9,
27,
19,
53,
21,
24,
11,
12,
18,
17,
21,
49,
20,
23,
24,
28,
29,
13,
15,
36,
14,
16,
37,
14,
38,
39,
40,
41,
17,
42,
43,
17,
44,
45,
46,
19,
47,
48,
20,
50,
51,
52,
22,
24,
25,
54,
55,
56,
26,
57,
28,
30,
58,
59,
60,
31,
32,
33,
61,
34,
62,
35,
63,
64,
65,
66,
67,
68,
69,
35,
70,
71
},
order {
double,
double,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 13,
bottom 15,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 14,
bottom 16,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 20,
bottom 18,
below 50,
parity counterclockwise,
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,
68,
69,
70,
71
},
conformers {
{
x {
{ 71766, 10, -4 },
{ 9105, 10, -3 },
{ 72641, 10, -4 },
{ 79426, 10, -4 },
{ 64105, 10, -4 },
{ 63981, 10, -4 },
{ 84209, 10, -4 },
{ 63981, 10, -4 },
{ 78194, 10, -4 },
{ 4666, 10, -3 },
{ 9317, 10, -3 },
{ 92298, 10, -4 },
{ 10783, 10, -3 },
{ 106958, 10, -4 },
{ 73686, 10, -4 },
{ 81777, 10, -4 },
{ 72641, 10, -4 },
{ 77781, 10, -4 },
{ 81201, 10, -4 },
{ 74774, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 88042, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 65338, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 95942, 10, -4 },
{ 9418, 10, -3 },
{ 113988, 10, -4 },
{ 108728, 10, -4 },
{ 106061, 10, -4 },
{ 113117, 10, -4 },
{ 7256, 10, -3 },
{ 67491, 10, -4 },
{ 78594, 10, -4 },
{ 86677, 10, -4 },
{ 72966, 10, -4 },
{ 72412, 10, -4 },
{ 73796, 10, -4 },
{ 58612, 10, -4 },
{ 83322, 10, -4 },
{ 69404, 10, -4 },
{ 70788, 10, -4 },
{ 9317, 10, -3 },
{ 89118, 10, -4 },
{ 94148, 10, -4 },
{ 86965, 10, -4 },
{ 4666, 10, -3 },
{ 70088, 10, -4 },
{ 61353, 10, -4 },
{ 60588, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 52221, 10, -4 },
{ 6069, 10, -3 },
{ 58421, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 54526, 10, -4 },
{ 31545, 10, -4 },
{ -32187, 10, -4 },
{ 60954, 10, -4 },
{ 48098, 10, -4 },
{ -47187, 10, -4 },
{ 12751, 10, -4 },
{ -17187, 10, -4 },
{ 46866, 10, -4 },
{ -47187, 10, -4 },
{ 4353, 10, -4 },
{ -5609, 10, -4 },
{ 1772, 10, -4 },
{ -819, 10, -3 },
{ -2241, 10, -4 },
{ -16254, 10, -4 },
{ -12187, 10, -4 },
{ 20412, 10, -4 },
{ 29808, 10, -4 },
{ 37469, 10, -4 },
{ -27187, 10, -4 },
{ -32187, 10, -4 },
{ 48602, 10, -4 },
{ -42187, 10, -4 },
{ -27187, 10, -4 },
{ -32187, 10, -4 },
{ 62187, 10, -4 },
{ -42187, 10, -4 },
{ -57187, 10, -4 },
{ -2684, 10, -3 },
{ -47533, 10, -4 },
{ -62187, 10, -4 },
{ -62187, 10, -4 },
{ -31978, 10, -4 },
{ -42395, 10, -4 },
{ 9899, 10, -4 },
{ -11516, 10, -4 },
{ 1052, 10, -4 },
{ 7906, 10, -4 },
{ -14325, 10, -4 },
{ -891, 10, -3 },
{ 3855, 10, -4 },
{ -2483, 10, -4 },
{ -21575, 10, -4 },
{ -20052, 10, -4 },
{ -18378, 10, -4 },
{ 23512, 10, -4 },
{ 15662, 10, -4 },
{ -14087, 10, -4 },
{ 35634, 10, -4 },
{ 40569, 10, -4 },
{ 32719, 10, -4 },
{ 37371, 10, -4 },
{ 42496, 10, -4 },
{ 49679, 10, -4 },
{ 54708, 10, -4 },
{ -20987, 10, -4 },
{ 66172, 10, -4 },
{ 66936, 10, -4 },
{ 58201, 10, -4 },
{ -63387, 10, -4 },
{ -2064, 10, -3 },
{ -53733, 10, -4 },
{ -67556, 10, -4 },
{ -65287, 10, -4 },
{ -56817, 10, -4 },
{ -56817, 10, -4 },
{ -65287, 10, -4 },
{ -67556, 10, -4 },
{ -28858, 10, -4 },
{ -45516, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
19,
22,
22,
25,
26,
26,
28,
30,
31,
34
},
aid2 {
24,
28,
13,
14,
2,
24,
25,
26,
28,
30,
31,
34,
35,
35
}
}
}
}
}
},
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 { 932, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371F07BB8004000000000000000000000000001600000003C40
80000600000000810000001E04104800000C3CE19806B2C083C002028802255250708200002102
000888810864C80A302AC8D191842008609600D8C9871080000E00000000000200000000000000
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-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl
]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-quinoline-3-carboxamide"
},
{
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-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl
]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-yl-3-quinolinecarboxamide"
},
{
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-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfony
l)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-
carboxamide"
},
{
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-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl
]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide"
},
{
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-[8-[(2R)-3-[methyl(methylsulfonyl)amino]-2-oxidanyl-prop
yl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxidanylidene-1-propan-2-yl-quinoline-3-c
arboxamide"
},
{
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-[8-[(2R)-2-hydroxy-3-[mesyl(methyl)amino]propyl]-8-azabi
cyclo[3.2.1]octan-3-yl]-1-isopropyl-2-keto-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(
29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,1
1,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19?,20?,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HXLOHDZQBKCUCR-FNNAPWSISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "504.24064144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H36N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=
O)(=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4C[C@H](CN(C
)S(=O)(=O)C)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 { 119, 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 "504.24064144"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}