PC-Compounds ::= {
{
id {
id cid 68821766
},
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
},
element {
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 12,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
21,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
45,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
52,
52,
52,
53,
53,
53
},
aid2 {
33,
36,
18,
19,
15,
67,
16,
68,
17,
69,
25,
81,
22,
44,
46,
52,
51,
53,
18,
29,
32,
22,
23,
27,
39,
41,
83,
16,
17,
54,
18,
55,
19,
56,
57,
25,
58,
21,
22,
24,
26,
23,
28,
30,
31,
33,
59,
60,
61,
62,
63,
37,
64,
65,
36,
66,
34,
70,
38,
71,
35,
72,
40,
73,
43,
39,
42,
44,
45,
38,
46,
47,
74,
75,
76,
42,
77,
44,
48,
78,
79,
45,
80,
82,
49,
50,
84,
85,
86,
87,
51,
88,
51,
89,
90,
91,
92,
93,
94,
95
},
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 15,
above 4,
top 17,
bottom 16,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 18,
bottom 15,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 15,
bottom 19,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 12,
bottom 16,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 25,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 22,
bottom 24,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 14,
top 44,
bottom 48,
below 78,
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
},
conformers {
{
x {
{ 53387, 10, -4 },
{ 2, 10, 0 },
{ 158815, 10, -4 },
{ 155731, 10, -4 },
{ 13953, 10, -3 },
{ 173988, 10, -4 },
{ 177072, 10, -4 },
{ 71279, 10, -4 },
{ 90928, 10, -4 },
{ 64763, 10, -4 },
{ 31836, 10, -4 },
{ 141587, 10, -4 },
{ 55443, 10, -4 },
{ 107129, 10, -4 },
{ 156759, 10, -4 },
{ 148659, 10, -4 },
{ 165888, 10, -4 },
{ 149687, 10, -4 },
{ 166916, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 63543, 10, -4 },
{ 176044, 10, -4 },
{ 52369, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 132458, 10, -4 },
{ 3732, 10, -3 },
{ 72672, 10, -4 },
{ 142615, 10, -4 },
{ 62515, 10, -4 },
{ 124358, 10, -4 },
{ 80772, 10, -4 },
{ 2866, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 115229, 10, -4 },
{ 134514, 10, -4 },
{ 98001, 10, -4 },
{ 125386, 10, -4 },
{ 70616, 10, -4 },
{ 899, 10, -2 },
{ 79744, 10, -4 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 96973, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 38514, 10, -4 },
{ 6787, 10, -3 },
{ 22051, 10, -4 },
{ 161781, 10, -4 },
{ 148021, 10, -4 },
{ 16525, 10, -3 },
{ 144027, 10, -4 },
{ 167553, 10, -4 },
{ 182228, 10, -4 },
{ 177554, 10, -4 },
{ 58269, 10, -4 },
{ 50464, 10, -4 },
{ 46469, 10, -4 },
{ 62375, 10, -4 },
{ 64019, 10, -4 },
{ 3732, 10, -3 },
{ 160753, 10, -4 },
{ 138893, 10, -4 },
{ 179648, 10, -4 },
{ 131821, 10, -4 },
{ 3732, 10, -3 },
{ 73309, 10, -4 },
{ 148274, 10, -4 },
{ 23291, 10, -4 },
{ 118705, 10, -4 },
{ 110777, 10, -4 },
{ 135152, 10, -4 },
{ 103023, 10, -4 },
{ 120364, 10, -4 },
{ 69978, 10, -4 },
{ 182732, 10, -4 },
{ 84766, 10, -4 },
{ 107767, 10, -4 },
{ 4016, 10, -3 },
{ 10314, 10, -3 },
{ 96335, 10, -4 },
{ 90806, 10, -4 },
{ 50225, 10, -4 },
{ 29341, 10, -4 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 },
{ 23329, 10, -4 },
{ 15984, 10, -4 },
{ 20772, 10, -4 }
},
y {
{ 255, 10, -2 },
{ 7558, 10, -4 },
{ 1629, 10, -3 },
{ 46131, 10, -4 },
{ 34403, 10, -4 },
{ 37964, 10, -4 },
{ 8123, 10, -4 },
{ -2442, 10, -4 },
{ -78, 10, -3 },
{ -39005, 10, -4 },
{ -49766, 10, -4 },
{ 14509, 10, -4 },
{ -10489, 10, -4 },
{ 10948, 10, -4 },
{ 36184, 10, -4 },
{ 3032, 10, -3 },
{ 321, 10, -2 },
{ 20373, 10, -4 },
{ 22154, 10, -4 },
{ 5606, 10, -4 },
{ 2558, 10, -4 },
{ -2442, 10, -4 },
{ -7442, 10, -4 },
{ 1147, 10, -3 },
{ 1807, 10, -3 },
{ 15122, 10, -4 },
{ -19994, 10, -4 },
{ 7558, 10, -4 },
{ 18592, 10, -4 },
{ -12442, 10, -4 },
{ 7386, 10, -4 },
{ 4562, 10, -4 },
{ 21416, 10, -4 },
{ 12728, 10, -4 },
{ 1325, 10, -3 },
{ 2558, 10, -4 },
{ -27437, 10, -4 },
{ -7442, 10, -4 },
{ 16812, 10, -4 },
{ -1302, 10, -4 },
{ 15031, 10, -4 },
{ 2781, 10, -4 },
{ 2728, 10, -3 },
{ 9167, 10, -4 },
{ 23197, 10, -4 },
{ -36942, 10, -4 },
{ -25375, 10, -4 },
{ 24978, 10, -4 },
{ -44386, 10, -4 },
{ -32818, 10, -4 },
{ -42323, 10, -4 },
{ -4851, 10, -3 },
{ -47704, 10, -4 },
{ 39819, 10, -4 },
{ 36487, 10, -4 },
{ 38268, 10, -4 },
{ 22904, 10, -4 },
{ 15986, 10, -4 },
{ 17627, 10, -4 },
{ 24084, 10, -4 },
{ 17027, 10, -4 },
{ 21021, 10, -4 },
{ 13216, 10, -4 },
{ -24873, 10, -4 },
{ -17074, 10, -4 },
{ 13758, 10, -4 },
{ 49766, 10, -4 },
{ 4057, 10, -3 },
{ 35433, 10, -4 },
{ 24759, 10, -4 },
{ -18642, 10, -4 },
{ 1219, 10, -4 },
{ 203, 10, -3 },
{ -10542, 10, -4 },
{ 21946, 10, -4 },
{ 21126, 10, -4 },
{ -7469, 10, -4 },
{ 18666, 10, -4 },
{ -854, 10, -4 },
{ 33448, 10, -4 },
{ 5592, 10, -4 },
{ 26833, 10, -4 },
{ 478, 10, -3 },
{ -19482, 10, -4 },
{ 25615, 10, -4 },
{ 31145, 10, -4 },
{ 2434, 10, -3 },
{ -50279, 10, -4 },
{ -3154, 10, -3 },
{ -50436, 10, -4 },
{ -54403, 10, -4 },
{ -46584, 10, -4 },
{ -41637, 10, -4 },
{ -46426, 10, -4 },
{ -53771, 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 {
12,
12,
15,
16,
17,
18,
19,
20,
21,
21,
23,
24,
24,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
37,
40,
41,
43,
46,
47,
49,
50
},
aid2 {
29,
32,
4,
5,
6,
12,
25,
26,
23,
28,
30,
31,
33,
36,
34,
38,
35,
40,
43,
42,
45,
38,
46,
47,
42,
48,
45,
49,
50,
51,
51
}
}
}
}
}
},
charge 1,
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 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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-21(42-17-22-6-5-13-43(18-22)37-3
6(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/h5-16,18,21,32,34-37,4
2,45,47-49H,17,19-20H2,1-4H3/q+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 "ZUBJBPUNCCGWAA-JLTUERRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "766.2298103"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H42Cl2N3O9+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "767.7"
},
{
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"
},
{
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"
},
{
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 "766.2298103"
}
},
count {
heavy-atom 53,
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 1,
tautomers -1
}
}
}