PC-Compounds ::= {
{
id {
id cid 68820187
},
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,
34,
35,
36,
36,
37,
37,
38,
39,
39,
40,
41,
41,
42,
43,
43,
45,
46,
46,
46,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
53,
53,
53,
54,
54,
54
},
aid2 {
35,
38,
19,
20,
16,
68,
17,
69,
18,
71,
26,
80,
23,
44,
47,
53,
52,
54,
19,
29,
31,
23,
24,
28,
36,
44,
46,
17,
18,
55,
19,
56,
20,
57,
58,
26,
59,
22,
23,
25,
27,
24,
30,
33,
32,
35,
60,
61,
62,
63,
64,
39,
65,
66,
34,
67,
38,
70,
41,
72,
37,
73,
40,
74,
36,
42,
43,
75,
76,
44,
45,
40,
47,
48,
77,
42,
78,
79,
45,
81,
82,
50,
83,
84,
49,
51,
85,
52,
86,
87,
88,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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 20,
bottom 16,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 13,
bottom 17,
below 58,
parity clockwise,
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
}
},
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 },
{ 76506, 10, -4 },
{ 126631, 10, -4 },
{ 150932, 10, -4 },
{ 132675, 10, -4 },
{ 152988, 10, -4 },
{ 145916, 10, -4 },
{ 55295, 10, -4 },
{ 74944, 10, -4 },
{ 48779, 10, -4 },
{ 15852, 10, -4 },
{ 116474, 10, -4 },
{ 39459, 10, -4 },
{ 82017, 10, -4 },
{ 142831, 10, -4 },
{ 133703, 10, -4 },
{ 143859, 10, -4 },
{ 125603, 10, -4 },
{ 135759, 10, -4 },
{ 39459, 10, -4 },
{ 29997, 10, -4 },
{ 45295, 10, -4 },
{ 29997, 10, -4 },
{ 47559, 10, -4 },
{ 136787, 10, -4 },
{ 36385, 10, -4 },
{ 42566, 10, -4 },
{ 108374, 10, -4 },
{ 21336, 10, -4 },
{ 115446, 10, -4 },
{ 56688, 10, -4 },
{ 21336, 10, -4 },
{ 99245, 10, -4 },
{ 46531, 10, -4 },
{ 91145, 10, -4 },
{ 64788, 10, -4 },
{ 12676, 10, -4 },
{ 35887, 10, -4 },
{ 12676, 10, -4 },
{ 106318, 10, -4 },
{ 98217, 10, -4 },
{ 54632, 10, -4 },
{ 73916, 10, -4 },
{ 6376, 10, -3 },
{ 80989, 10, -4 },
{ 38994, 10, -4 },
{ 26102, 10, -4 },
{ 32315, 10, -4 },
{ 89089, 10, -4 },
{ 19424, 10, -4 },
{ 2253, 10, -3 },
{ 51885, 10, -4 },
{ 6067, 10, -4 },
{ 148491, 10, -4 },
{ 138725, 10, -4 },
{ 148882, 10, -4 },
{ 124965, 10, -4 },
{ 130737, 10, -4 },
{ 130603, 10, -4 },
{ 135277, 10, -4 },
{ 42285, 10, -4 },
{ 3448, 10, -3 },
{ 30485, 10, -4 },
{ 46391, 10, -4 },
{ 48035, 10, -4 },
{ 109011, 10, -4 },
{ 156591, 10, -4 },
{ 137697, 10, -4 },
{ 21336, 10, -4 },
{ 15801, 10, -3 },
{ 120468, 10, -4 },
{ 57325, 10, -4 },
{ 21336, 10, -4 },
{ 87669, 10, -4 },
{ 95598, 10, -4 },
{ 7307, 10, -4 },
{ 10568, 10, -3 },
{ 92558, 10, -4 },
{ 146553, 10, -4 },
{ 53994, 10, -4 },
{ 68782, 10, -4 },
{ 7828, 10, -3 },
{ 75026, 10, -4 },
{ 24176, 10, -4 },
{ 34241, 10, -4 },
{ 92725, 10, -4 },
{ 94111, 10, -4 },
{ 85453, 10, -4 },
{ 13357, 10, -4 },
{ 45992, 10, -4 },
{ 53812, 10, -4 },
{ 57779, 10, -4 },
{ 7345, 10, -4 },
{ 0, 10, 0 },
{ 4788, 10, -4 }
},
y {
{ 79903, 10, -4 },
{ 61961, 10, -4 },
{ 113184, 10, -4 },
{ 58965, 10, -4 },
{ 76557, 10, -4 },
{ 84723, 10, -4 },
{ 56663, 10, -4 },
{ 40852, 10, -4 },
{ 51961, 10, -4 },
{ 53623, 10, -4 },
{ 15398, 10, -4 },
{ 4637, 10, -4 },
{ 72995, 10, -4 },
{ 43914, 10, -4 },
{ 69434, 10, -4 },
{ 70693, 10, -4 },
{ 74776, 10, -4 },
{ 60746, 10, -4 },
{ 68912, 10, -4 },
{ 54882, 10, -4 },
{ 60009, 10, -4 },
{ 56961, 10, -4 },
{ 51961, 10, -4 },
{ 46961, 10, -4 },
{ 65872, 10, -4 },
{ 44935, 10, -4 },
{ 69525, 10, -4 },
{ 34409, 10, -4 },
{ 67131, 10, -4 },
{ 61961, 10, -4 },
{ 82942, 10, -4 },
{ 61789, 10, -4 },
{ 41961, 10, -4 },
{ 71215, 10, -4 },
{ 7582, 10, -3 },
{ 65351, 10, -4 },
{ 67653, 10, -4 },
{ 56961, 10, -4 },
{ 26966, 10, -4 },
{ 46961, 10, -4 },
{ 87025, 10, -4 },
{ 81162, 10, -4 },
{ 81683, 10, -4 },
{ 6357, 10, -3 },
{ 776, 10, -2 },
{ 79381, 10, -4 },
{ 17461, 10, -4 },
{ 29028, 10, -4 },
{ 10018, 10, -4 },
{ 85245, 10, -4 },
{ 21585, 10, -4 },
{ 1208, 10, -3 },
{ 5893, 10, -4 },
{ 6699, 10, -4 },
{ 68161, 10, -4 },
{ 78412, 10, -4 },
{ 64381, 10, -4 },
{ 75079, 10, -4 },
{ 51246, 10, -4 },
{ 45378, 10, -4 },
{ 38922, 10, -4 },
{ 7143, 10, -3 },
{ 75424, 10, -4 },
{ 67619, 10, -4 },
{ 2953, 10, -3 },
{ 37329, 10, -4 },
{ 60964, 10, -4 },
{ 74025, 10, -4 },
{ 88358, 10, -4 },
{ 68161, 10, -4 },
{ 60298, 10, -4 },
{ 86578, 10, -4 },
{ 55622, 10, -4 },
{ 35761, 10, -4 },
{ 60217, 10, -4 },
{ 61036, 10, -4 },
{ 43861, 10, -4 },
{ 93193, 10, -4 },
{ 83693, 10, -4 },
{ 34684, 10, -4 },
{ 8785, 10, -3 },
{ 81236, 10, -4 },
{ 84958, 10, -4 },
{ 77682, 10, -4 },
{ 34921, 10, -4 },
{ 4124, 10, -4 },
{ 80222, 10, -4 },
{ 8888, 10, -3 },
{ 90267, 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-up,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
37,
38,
39,
39,
41,
43,
47,
48,
49,
51
},
aid2 {
29,
31,
5,
6,
7,
13,
26,
27,
24,
30,
33,
32,
35,
34,
38,
41,
37,
40,
42,
43,
45,
40,
47,
48,
42,
45,
49,
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 10
},
{
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 4
},
{
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 11
},
{
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
C102000000005801D400001E02000800000E1EE19A263EC6930C1600A802357754008288203527
2008D8213E6ED80F37F2C5F79B8E712867C615DBE987FCF8EE8FA4004228000B00004800845000
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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met
hyl-2-oxo-indolin-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met
hyl-2-oxo-3-indolyl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydro
xymethyl)-2-oxanyl]-3-pyridin-1-iumyl]methyl]benzamide;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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met
hyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-
ium-3-yl]methyl]benzamide;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 "4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-met
hyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydro
xymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;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 "4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]
-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-6-(hydro
xymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;ch
loride"
},
{
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 "4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-meth
yl-indolin-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-t
etrahydropyran-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;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/c1-5-42(18-22-7-6-14-43(19-22)3
7-35(48)34(47)33(46)32(21-45)53-37)36(49)23-9-12-29(41)27(15-23)39(2)28-16-25(
40)10-13-30(28)44(38(39)50)20-24-8-11-26(51-3)17-31(24)52-4;/h6-17,19,32-35,37
,45-48H,5,18,20-21H2,1-4H3;1H/q+1;/p-1/t32-,33+,34+,35-,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 "NJXIEVIEXMJOPI-LBHHEYNNSA-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 "CCN(CC1=C[N+](=CC=C1)C2C(C(C(C(O2)CO)O)O)O)C(=O)C3=CC(=C(C
=C3)Cl)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC6=C(C=C(C=C6)OC)OC)C.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=C[N+](=CC=C1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
O)O)O)C(=O)C3=CC(=C(C=C3)Cl)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC6=C(C=C(C=C6)OC)OC)C.
[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 { 153, 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 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}