PC-Compounds ::= {
{
id {
id cid 18752969
},
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
},
element {
cl,
cl,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
44
},
aid2 {
20,
21,
12,
28,
39,
27,
35,
42,
12,
13,
16,
27,
30,
32,
43,
44,
11,
12,
14,
15,
13,
17,
18,
19,
20,
45,
46,
47,
22,
48,
49,
21,
50,
24,
51,
23,
52,
25,
24,
28,
29,
26,
27,
53,
26,
54,
55,
33,
34,
56,
31,
57,
58,
36,
59,
60,
37,
61,
62,
35,
63,
35,
64,
38,
65,
66,
67,
68,
69,
40,
41,
70,
71,
72,
43,
73,
44,
74,
75,
76,
77,
78,
79
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 14,
below 15,
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
},
conformers {
{
x {
{ 53387, 10, -4 },
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 64763, 10, -4 },
{ 90928, 10, -4 },
{ 31836, 10, -4 },
{ 55443, 10, -4 },
{ 98001, 10, -4 },
{ 148659, 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 },
{ 80772, 10, -4 },
{ 2866, 10, -3 },
{ 70616, 10, -4 },
{ 79744, 10, -4 },
{ 899, 10, -2 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 107129, 10, -4 },
{ 115229, 10, -4 },
{ 96973, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 38514, 10, -4 },
{ 124358, 10, -4 },
{ 105073, 10, -4 },
{ 132458, 10, -4 },
{ 6787, 10, -3 },
{ 13143, 10, -3 },
{ 141587, 10, -4 },
{ 22051, 10, -4 },
{ 13953, 10, -3 },
{ 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 },
{ 118705, 10, -4 },
{ 110777, 10, -4 },
{ 94264, 10, -4 },
{ 9101, 10, -3 },
{ 50225, 10, -4 },
{ 29341, 10, -4 },
{ 120882, 10, -4 },
{ 12881, 10, -3 },
{ 108709, 10, -4 },
{ 110095, 10, -4 },
{ 101437, 10, -4 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 },
{ 125771, 10, -4 },
{ 142224, 10, -4 },
{ 23329, 10, -4 },
{ 15984, 10, -4 },
{ 20772, 10, -4 },
{ 138893, 10, -4 },
{ 155347, 10, -4 }
},
y {
{ 33181, 10, -4 },
{ 1524, 10, -3 },
{ 524, 10, -3 },
{ -31323, 10, -4 },
{ 6902, 10, -4 },
{ -42085, 10, -4 },
{ -2807, 10, -4 },
{ 22713, 10, -4 },
{ 38002, 10, -4 },
{ 13287, 10, -4 },
{ 1024, 10, -3 },
{ 524, 10, -3 },
{ 24, 10, -3 },
{ 19151, 10, -4 },
{ 22803, 10, -4 },
{ -12313, 10, -4 },
{ 1524, 10, -3 },
{ -476, 10, -3 },
{ 15068, 10, -4 },
{ 29098, 10, -4 },
{ 1024, 10, -3 },
{ -19756, 10, -4 },
{ 20932, 10, -4 },
{ 24, 10, -3 },
{ 34962, 10, -4 },
{ 30879, 10, -4 },
{ 16849, 10, -4 },
{ -29261, 10, -4 },
{ -17693, 10, -4 },
{ 18629, 10, -4 },
{ 24493, 10, -4 },
{ 3266, 10, -3 },
{ -36704, 10, -4 },
{ -25136, 10, -4 },
{ -34642, 10, -4 },
{ 2041, 10, -3 },
{ 38523, 10, -4 },
{ 26274, 10, -4 },
{ -40828, 10, -4 },
{ 36221, 10, -4 },
{ 22191, 10, -4 },
{ -40022, 10, -4 },
{ 42085, 10, -4 },
{ 28054, 10, -4 },
{ 24709, 10, -4 },
{ 28703, 10, -4 },
{ 20898, 10, -4 },
{ -17192, 10, -4 },
{ -9392, 10, -4 },
{ 2144, 10, -3 },
{ -1096, 10, -3 },
{ 8901, 10, -4 },
{ -286, 10, -3 },
{ 41129, 10, -4 },
{ 34514, 10, -4 },
{ -118, 10, -2 },
{ 13495, 10, -4 },
{ 14315, 10, -4 },
{ 29627, 10, -4 },
{ 28808, 10, -4 },
{ 38237, 10, -4 },
{ 30961, 10, -4 },
{ -42597, 10, -4 },
{ -23858, 10, -4 },
{ 15276, 10, -4 },
{ 16095, 10, -4 },
{ 33501, 10, -4 },
{ 42159, 10, -4 },
{ 43546, 10, -4 },
{ -42754, 10, -4 },
{ -46721, 10, -4 },
{ -38902, 10, -4 },
{ 38752, 10, -4 },
{ 16024, 10, -4 },
{ -33956, 10, -4 },
{ -38744, 10, -4 },
{ -46089, 10, -4 },
{ 48252, 10, -4 },
{ 25523, 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 {
9,
9,
10,
11,
11,
13,
14,
14,
17,
18,
19,
20,
21,
22,
22,
23,
25,
28,
29,
33,
34,
38,
38,
40,
41
},
aid2 {
43,
44,
15,
13,
17,
18,
19,
20,
21,
24,
23,
25,
24,
28,
29,
26,
26,
33,
34,
35,
35,
40,
41,
43,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 966, 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 "2021.05.07"
},
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 0
},
{
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
C100000000005801D400001E02000000000E0EC19A263EC693081400A802357754008288203527
2008D8213E6ED80C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000
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-[3-(4-pyridyl)propyl]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-(3-pyridin-4-ylpropyl)benzamide"
},
{
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-(3-pyridin-4-ylpropyl)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-(3-pyridin-4-ylpropyl)benzamide"
},
{
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-(3-pyridin-4-ylpropyl)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-[3-(4-pyridyl)propyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H35Cl2N3O4/c1-5-39(18-6-7-23-14-16-38-17-15-23
)33(41)24-9-12-30(37)28(19-24)35(2)29-20-26(36)10-13-31(29)40(34(35)42)22-25-8
-11-27(43-3)21-32(25)44-4/h8-17,19-21H,5-7,18,22H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZRPQJRBWZGCIQH-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 { 68, 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 "631.2004620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H35Cl2N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CCCC1=CC=NC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=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(CCCC1=CC=NC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=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 { 72, 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 "631.2004620"
}
},
count {
heavy-atom 44,
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
}
}
}