PC-Compounds ::= {
{
id {
id cid 68821765
},
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
element {
cl,
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
21,
22,
22,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
42,
43,
44,
44,
46,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
53,
53,
53,
54,
54,
54
},
aid2 {
34,
37,
19,
20,
16,
68,
17,
69,
18,
70,
26,
82,
23,
45,
47,
53,
52,
54,
19,
30,
33,
23,
24,
28,
40,
42,
84,
17,
18,
55,
19,
56,
20,
57,
58,
26,
59,
22,
23,
25,
27,
24,
29,
31,
32,
34,
60,
61,
62,
63,
64,
38,
65,
66,
37,
67,
35,
71,
39,
72,
36,
73,
41,
74,
44,
40,
43,
45,
46,
39,
47,
48,
75,
76,
77,
43,
78,
45,
49,
79,
80,
46,
81,
83,
50,
51,
85,
86,
87,
88,
52,
89,
52,
90,
91,
92,
93,
94,
95,
96
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 18,
bottom 17,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 19,
bottom 16,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 16,
bottom 20,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 13,
bottom 17,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 18,
bottom 26,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 23,
bottom 25,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 15,
top 45,
bottom 49,
below 79,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
conformers {
{
x {
{ 37403, 10, -4 },
{ 4016, 10, -4 },
{ 80875, 10, -4 },
{ 142831, 10, -4 },
{ 139747, 10, -4 },
{ 123546, 10, -4 },
{ 158004, 10, -4 },
{ 161088, 10, -4 },
{ 55295, 10, -4 },
{ 74944, 10, -4 },
{ 48779, 10, -4 },
{ 15852, 10, -4 },
{ 125603, 10, -4 },
{ 39459, 10, -4 },
{ 91145, 10, -4 },
{ 140775, 10, -4 },
{ 132675, 10, -4 },
{ 149904, 10, -4 },
{ 133703, 10, -4 },
{ 150932, 10, -4 },
{ 39459, 10, -4 },
{ 29997, 10, -4 },
{ 45295, 10, -4 },
{ 29997, 10, -4 },
{ 47559, 10, -4 },
{ 16006, 10, -3 },
{ 36385, 10, -4 },
{ 42566, 10, -4 },
{ 21336, 10, -4 },
{ 116474, 10, -4 },
{ 21336, 10, -4 },
{ 56688, 10, -4 },
{ 126631, 10, -4 },
{ 46531, 10, -4 },
{ 108374, 10, -4 },
{ 64788, 10, -4 },
{ 12676, 10, -4 },
{ 35887, 10, -4 },
{ 12676, 10, -4 },
{ 99245, 10, -4 },
{ 11853, 10, -3 },
{ 82017, 10, -4 },
{ 109402, 10, -4 },
{ 54632, 10, -4 },
{ 73916, 10, -4 },
{ 6376, 10, -3 },
{ 38994, 10, -4 },
{ 26102, 10, -4 },
{ 80989, 10, -4 },
{ 32315, 10, -4 },
{ 19424, 10, -4 },
{ 2253, 10, -3 },
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{ 6067, 10, -4 },
{ 145797, 10, -4 },
{ 132037, 10, -4 },
{ 149266, 10, -4 },
{ 128043, 10, -4 },
{ 151569, 10, -4 },
{ 166244, 10, -4 },
{ 16157, 10, -3 },
{ 42285, 10, -4 },
{ 3448, 10, -3 },
{ 30485, 10, -4 },
{ 46391, 10, -4 },
{ 48035, 10, -4 },
{ 21336, 10, -4 },
{ 144769, 10, -4 },
{ 122909, 10, -4 },
{ 163664, 10, -4 },
{ 115837, 10, -4 },
{ 21336, 10, -4 },
{ 57325, 10, -4 },
{ 13229, 10, -3 },
{ 7307, 10, -4 },
{ 102721, 10, -4 },
{ 94793, 10, -4 },
{ 119168, 10, -4 },
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{ 10438, 10, -3 },
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{ 34241, 10, -4 },
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{ 45992, 10, -4 },
{ 53812, 10, -4 },
{ 57779, 10, -4 },
{ 7345, 10, -4 },
{ 0, 10, 0 },
{ 4788, 10, -4 }
},
y {
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{ 61961, 10, -4 },
{ 124161, 10, -4 },
{ 70693, 10, -4 },
{ 100534, 10, -4 },
{ 88806, 10, -4 },
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{ 51961, 10, -4 },
{ 53623, 10, -4 },
{ 15398, 10, -4 },
{ 4637, 10, -4 },
{ 68912, 10, -4 },
{ 43914, 10, -4 },
{ 65351, 10, -4 },
{ 90587, 10, -4 },
{ 84723, 10, -4 },
{ 86504, 10, -4 },
{ 74776, 10, -4 },
{ 76557, 10, -4 },
{ 60009, 10, -4 },
{ 56961, 10, -4 },
{ 51961, 10, -4 },
{ 46961, 10, -4 },
{ 65872, 10, -4 },
{ 72473, 10, -4 },
{ 69525, 10, -4 },
{ 34409, 10, -4 },
{ 61961, 10, -4 },
{ 72995, 10, -4 },
{ 41961, 10, -4 },
{ 61789, 10, -4 },
{ 58965, 10, -4 },
{ 7582, 10, -3 },
{ 67131, 10, -4 },
{ 67653, 10, -4 },
{ 56961, 10, -4 },
{ 26966, 10, -4 },
{ 46961, 10, -4 },
{ 71215, 10, -4 },
{ 53101, 10, -4 },
{ 69434, 10, -4 },
{ 57184, 10, -4 },
{ 81683, 10, -4 },
{ 6357, 10, -3 },
{ 776, 10, -2 },
{ 17461, 10, -4 },
{ 29028, 10, -4 },
{ 79381, 10, -4 },
{ 10018, 10, -4 },
{ 21585, 10, -4 },
{ 1208, 10, -3 },
{ 5893, 10, -4 },
{ 6699, 10, -4 },
{ 94222, 10, -4 },
{ 9089, 10, -3 },
{ 92671, 10, -4 },
{ 77308, 10, -4 },
{ 70389, 10, -4 },
{ 7203, 10, -3 },
{ 78487, 10, -4 },
{ 7143, 10, -3 },
{ 75424, 10, -4 },
{ 67619, 10, -4 },
{ 2953, 10, -3 },
{ 37329, 10, -4 },
{ 68161, 10, -4 },
{ 104169, 10, -4 },
{ 94973, 10, -4 },
{ 89836, 10, -4 },
{ 79162, 10, -4 },
{ 35761, 10, -4 },
{ 55622, 10, -4 },
{ 56434, 10, -4 },
{ 43861, 10, -4 },
{ 76349, 10, -4 },
{ 75529, 10, -4 },
{ 46934, 10, -4 },
{ 7307, 10, -3 },
{ 53549, 10, -4 },
{ 8785, 10, -3 },
{ 59995, 10, -4 },
{ 81236, 10, -4 },
{ 59184, 10, -4 },
{ 34921, 10, -4 },
{ 80018, 10, -4 },
{ 85548, 10, -4 },
{ 78744, 10, -4 },
{ 4124, 10, -4 },
{ 22864, 10, -4 },
{ 3967, 10, -4 },
{ 0, 10, 0 },
{ 7819, 10, -4 },
{ 12766, 10, -4 },
{ 7978, 10, -4 },
{ 632, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
16,
17,
18,
19,
20,
21,
22,
22,
24,
25,
25,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
38,
41,
42,
44,
47,
48,
50,
51
},
aid2 {
30,
33,
5,
6,
7,
13,
26,
27,
24,
29,
31,
32,
34,
37,
35,
39,
36,
41,
44,
43,
46,
39,
47,
48,
43,
49,
46,
50,
51,
52,
52
}
}
}
}
}
},
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 { 125, 10, 1 }
},
{
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 11
},
{
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 5
},
{
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 12
},
{
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 '00000371F07F3C000600000000000000000000000001600000003C68
C102000000005801D400001E02100800000E3EE19A263EC693CC1600A802B57754008288203527
2008D8A1BE6ED80F37F2C5F7BB8E712867D615DBE987FCF8EE8FA4004228000B00004800845000
160000000000000000'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 "5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methylamino]propa
noyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-indolin-2-one;chloride"
},
{
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 "5-chloro-3-[2-chloro-5-[1-oxo-2-[[1-[(3R,4S,5S,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)-2-oxanyl]-3-pyridin-1-iumyl]methylamino]propyl]phe
nyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-indolone;chloride"
},
{
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 "5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S<
/I>,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]
methylamino]propanoyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-
one;chloride"
},
{
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 "5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl
]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one;chloride"
},
{
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 "5-chloranyl-3-[2-chloranyl-5-[2-[[1-[(3R,4S,5S,6R)-6-(hydr
oxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyridin-1-ium-3-yl]methylamino]propan
oyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-indol-2-one;chloride"
},
{
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 "5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydr
oxy-6-methylol-tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]p
henyl]-1-(2,4-dimethoxybenzyl)-3-methyl-oxindole;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H42Cl2N3O9.ClH/c1-21(42-17-22-6-5-13-43(18-22)
37-36(49)35(48)34(47)32(20-45)53-37)33(46)23-8-11-29(41)27(14-23)39(2)28-15-25
(40)9-12-30(28)44(38(39)50)19-24-7-10-26(51-3)16-31(24)52-4;/h5-16,18,21,32,34
-37,42,45,47-49H,17,19-20H2,1-4H3;1H/q+1;/p-1/t21?,32-,34-,35+,36-,37?,39?;/m1
./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AYEGTGSBPREJAA-XAEGNPTOSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "801.198663"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H42Cl3N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "803.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(
C=C(C=C4)OC)OC)C)NCC5=C[N+](=CC=C5)C6C(C(C(C(O6)CO)O)O)O.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(
C=C(C=C4)OC)OC)C)NCC5=C[N+](=CC=C5)C6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O.[Cl
-]"
},
{
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 { 162, 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 "801.198663"
}
},
count {
heavy-atom 54,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}