PC-Compounds ::= {
{
id {
id cid 11686066
},
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
},
element {
cl,
cl,
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,
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 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
36,
36,
37,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
44,
44,
44,
45,
45
},
aid2 {
21,
22,
13,
28,
40,
29,
35,
44,
45,
81,
13,
14,
17,
29,
31,
34,
38,
41,
43,
12,
13,
15,
16,
14,
18,
19,
20,
21,
46,
47,
48,
23,
49,
50,
22,
51,
24,
52,
25,
53,
26,
24,
28,
30,
54,
27,
29,
27,
55,
56,
32,
33,
57,
36,
58,
59,
35,
60,
35,
61,
37,
62,
63,
38,
39,
64,
65,
66,
67,
42,
68,
69,
70,
71,
45,
72,
73,
43,
74,
75,
78,
79,
80,
76,
77
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 16,
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
},
conformers {
{
x {
{ 53387, 10, -4 },
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 64763, 10, -4 },
{ 90928, 10, -4 },
{ 31836, 10, -4 },
{ 158815, 10, -4 },
{ 55443, 10, -4 },
{ 98001, 10, -4 },
{ 132458, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 63543, 10, -4 },
{ 52369, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72672, 10, -4 },
{ 62515, 10, -4 },
{ 2866, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 80772, 10, -4 },
{ 70616, 10, -4 },
{ 79744, 10, -4 },
{ 54978, 10, -4 },
{ 899, 10, -2 },
{ 42086, 10, -4 },
{ 107129, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 96973, 10, -4 },
{ 38514, 10, -4 },
{ 115229, 10, -4 },
{ 105073, 10, -4 },
{ 124358, 10, -4 },
{ 114201, 10, -4 },
{ 6787, 10, -3 },
{ 141587, 10, -4 },
{ 122302, 10, -4 },
{ 13143, 10, -3 },
{ 22051, 10, -4 },
{ 149687, 10, -4 },
{ 58269, 10, -4 },
{ 50464, 10, -4 },
{ 46469, 10, -4 },
{ 62375, 10, -4 },
{ 64019, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 73309, 10, -4 },
{ 23291, 10, -4 },
{ 69978, 10, -4 },
{ 84766, 10, -4 },
{ 4016, 10, -3 },
{ 103653, 10, -4 },
{ 111582, 10, -4 },
{ 50225, 10, -4 },
{ 29341, 10, -4 },
{ 94264, 10, -4 },
{ 9101, 10, -3 },
{ 108709, 10, -4 },
{ 110095, 10, -4 },
{ 101437, 10, -4 },
{ 124995, 10, -4 },
{ 108542, 10, -4 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 },
{ 138111, 10, -4 },
{ 146039, 10, -4 },
{ 121664, 10, -4 },
{ 136452, 10, -4 },
{ 153163, 10, -4 },
{ 145234, 10, -4 },
{ 23329, 10, -4 },
{ 15984, 10, -4 },
{ 20772, 10, -4 },
{ 163838, 10, -4 }
},
y {
{ 34072, 10, -4 },
{ 1613, 10, -3 },
{ 613, 10, -3 },
{ -30433, 10, -4 },
{ 7792, 10, -4 },
{ -41194, 10, -4 },
{ 24862, 10, -4 },
{ -1917, 10, -4 },
{ 23603, 10, -4 },
{ 27164, 10, -4 },
{ 14178, 10, -4 },
{ 1113, 10, -3 },
{ 613, 10, -3 },
{ 113, 10, -3 },
{ 20041, 10, -4 },
{ 23694, 10, -4 },
{ -11422, 10, -4 },
{ 1613, 10, -3 },
{ -387, 10, -3 },
{ 15958, 10, -4 },
{ 29988, 10, -4 },
{ 1113, 10, -3 },
{ -18865, 10, -4 },
{ 113, 10, -3 },
{ 21822, 10, -4 },
{ 35852, 10, -4 },
{ 31769, 10, -4 },
{ -2837, 10, -3 },
{ 17739, 10, -4 },
{ -16803, 10, -4 },
{ 1952, 10, -3 },
{ -35814, 10, -4 },
{ -24246, 10, -4 },
{ 3355, 10, -3 },
{ -33751, 10, -4 },
{ 25384, 10, -4 },
{ 39414, 10, -4 },
{ 213, 10, -2 },
{ 3533, 10, -3 },
{ -39938, 10, -4 },
{ 23081, 10, -4 },
{ 41194, 10, -4 },
{ 37111, 10, -4 },
{ -39132, 10, -4 },
{ 28945, 10, -4 },
{ 25599, 10, -4 },
{ 29593, 10, -4 },
{ 21788, 10, -4 },
{ -16301, 10, -4 },
{ -8502, 10, -4 },
{ 2233, 10, -3 },
{ -1007, 10, -3 },
{ 9791, 10, -4 },
{ -197, 10, -3 },
{ 42019, 10, -4 },
{ 35405, 10, -4 },
{ -1091, 10, -3 },
{ 14386, 10, -4 },
{ 15205, 10, -4 },
{ -41707, 10, -4 },
{ -22968, 10, -4 },
{ 39127, 10, -4 },
{ 31851, 10, -4 },
{ 34391, 10, -4 },
{ 43049, 10, -4 },
{ 44436, 10, -4 },
{ 15133, 10, -4 },
{ 37862, 10, -4 },
{ -41864, 10, -4 },
{ -45831, 10, -4 },
{ -38012, 10, -4 },
{ 17947, 10, -4 },
{ 18766, 10, -4 },
{ 47362, 10, -4 },
{ 40747, 10, -4 },
{ 34079, 10, -4 },
{ 33259, 10, -4 },
{ -33065, 10, -4 },
{ -37854, 10, -4 },
{ -45199, 10, -4 },
{ 28497, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
12,
14,
15,
15,
18,
19,
20,
21,
22,
23,
23,
25,
26,
28,
30,
32,
33,
36,
36,
39,
42
},
aid2 {
38,
43,
16,
14,
18,
19,
20,
21,
22,
24,
25,
26,
24,
28,
30,
27,
27,
32,
33,
35,
35,
38,
39,
42,
43
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 101, 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 5
},
{
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 1
},
{
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 '00000371F07F38000600000000000000000000000001600000003C60
C100000000005801D400001E02000800000E0EE19A263EC6930C1600A802357754008288203527
2008D8213E6ED80E37F2C5F79B84312867C615D8E9879CF8EE8FA4004228000B00004800845000
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-(2-hydroxyethyl)pyridin-1-ium-3-yl]methy
l]benzamide"
},
{
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-(2-hydroxyethyl)-3-pyridin-1-iumyl]methyl]b
enzamide"
},
{
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-(2-hydroxyethyl)pyridin-1-ium
-3-yl]methyl]benzamide"
},
{
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-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]b
enzamide"
},
{
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-(2-hydroxyethyl)pyridin-1-
ium-3-yl]methyl]benzamide"
},
{
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-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benza
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H36Cl2N3O5/c1-5-39(21-23-7-6-14-38(20-23)15-16
-41)33(42)24-9-12-30(37)28(17-24)35(2)29-18-26(36)10-13-31(29)40(34(35)43)22-2
5-8-11-27(44-3)19-32(25)45-4/h6-14,17-20,41H,5,15-16,21-22H2,1-4H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UKPKKBCUIUATGM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "648.2032016"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H36Cl2N3O5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "649.6"
},
{
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)CCO)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=C
C(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C"
},
{
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)CCO)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=C
C(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C"
},
{
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 { 832, 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 "648.2032016"
}
},
count {
heavy-atom 45,
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
}
}
}