PC-Compounds ::= {
{
id {
id cid 44215408
},
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
},
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,
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,
5,
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,
21,
22,
23,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
40
},
aid2 {
20,
22,
12,
27,
35,
31,
38,
33,
12,
13,
16,
24,
32,
33,
37,
40,
11,
12,
14,
15,
13,
17,
18,
19,
20,
41,
42,
43,
21,
44,
45,
22,
46,
23,
47,
24,
48,
25,
27,
28,
23,
49,
26,
26,
50,
51,
29,
30,
52,
31,
53,
31,
54,
55,
56,
57,
34,
36,
37,
58,
59,
60,
39,
61,
62,
63,
64,
65,
40,
66,
67
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 53387, 10, -4 },
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 64763, 10, -4 },
{ 31836, 10, -4 },
{ 96973, 10, -4 },
{ 55443, 10, -4 },
{ 899, 10, -2 },
{ 117286, 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 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80772, 10, -4 },
{ 70616, 10, -4 },
{ 79744, 10, -4 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 38514, 10, -4 },
{ 90928, 10, -4 },
{ 98001, 10, -4 },
{ 107129, 10, -4 },
{ 6787, 10, -3 },
{ 115229, 10, -4 },
{ 108157, 10, -4 },
{ 22051, 10, -4 },
{ 124358, 10, -4 },
{ 125386, 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 },
{ 50225, 10, -4 },
{ 29341, 10, -4 },
{ 84761, 10, -4 },
{ 91566, 10, -4 },
{ 97096, 10, -4 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 },
{ 114592, 10, -4 },
{ 103135, 10, -4 },
{ 23329, 10, -4 },
{ 15984, 10, -4 },
{ 20772, 10, -4 },
{ 12938, 10, -3 },
{ 131046, 10, -4 }
},
y {
{ 36743, 10, -4 },
{ 18801, 10, -4 },
{ 8801, 10, -4 },
{ -27762, 10, -4 },
{ -38523, 10, -4 },
{ 36221, 10, -4 },
{ 754, 10, -4 },
{ 2041, 10, -3 },
{ 816, 10, -3 },
{ 16849, 10, -4 },
{ 13801, 10, -4 },
{ 8801, 10, -4 },
{ 3801, 10, -4 },
{ 22713, 10, -4 },
{ 26364, 10, -4 },
{ -8751, 10, -4 },
{ 18801, 10, -4 },
{ -1199, 10, -4 },
{ 18629, 10, -4 },
{ 3266, 10, -3 },
{ -16194, 10, -4 },
{ 13801, 10, -4 },
{ 3801, 10, -4 },
{ 24493, 10, -4 },
{ 38523, 10, -4 },
{ 3444, 10, -3 },
{ -257, 10, -2 },
{ -14132, 10, -4 },
{ -33142, 10, -4 },
{ -21575, 10, -4 },
{ -3108, 10, -3 },
{ 10463, 10, -4 },
{ 26274, 10, -4 },
{ 22191, 10, -4 },
{ -37267, 10, -4 },
{ 28054, 10, -4 },
{ 12244, 10, -4 },
{ -36461, 10, -4 },
{ 23971, 10, -4 },
{ 14024, 10, -4 },
{ 2827, 10, -3 },
{ 32264, 10, -4 },
{ 24459, 10, -4 },
{ -1363, 10, -3 },
{ -5831, 10, -4 },
{ 25001, 10, -4 },
{ -7399, 10, -4 },
{ 12462, 10, -4 },
{ 701, 10, -4 },
{ 4469, 10, -3 },
{ 38076, 10, -4 },
{ -8239, 10, -4 },
{ -39036, 10, -4 },
{ -20296, 10, -4 },
{ 9826, 10, -4 },
{ 4296, 10, -4 },
{ 111, 10, -2 },
{ -39193, 10, -4 },
{ -4316, 10, -3 },
{ -35341, 10, -4 },
{ 34222, 10, -4 },
{ 8608, 10, -4 },
{ -30394, 10, -4 },
{ -35183, 10, -4 },
{ -42528, 10, -4 },
{ 27607, 10, -4 },
{ 11493, 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,
21,
22,
24,
25,
27,
28,
29,
30,
34,
34,
36,
39
},
aid2 {
37,
40,
15,
13,
17,
18,
19,
20,
22,
23,
24,
25,
27,
28,
23,
26,
26,
29,
30,
31,
31,
36,
37,
39,
40
}
}
}
}
}
},
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 { 91, 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 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 7
},
{
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 '00000371E07B38000600000000000000000000000001600000003C60
C100000000005801D400001E02000000000E0EC19A263EC693081400A802357754008288203527
2008D8213E6ED80C27FAC5F79B8431A867C615C8E9C79CF9EE9FA0004068000B0000400080D000
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 "N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-
methyl-2-oxo-indolin-3-yl]phenyl]-N-methyl-pyridine-3-carboxamide"
},
{
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 "N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-
methyl-2-oxo-3-indolyl]phenyl]-N-methyl-3-pyridinecarboxamide"
},
{
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 "N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)met
hyl]-3-methyl-2-oxoindol-3-yl]phenyl]-N-methylpyridine-3-carboxamide"
},
{
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 "N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-
methyl-2-oxoindol-3-yl]phenyl]-N-methylpyridine-3-carboxamide"
},
{
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 "N-[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)meth
yl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]-N-methyl-pyridine-3-carboxamide"
},
{
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 "N-[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-m
ethyl-indolin-3-yl]phenyl]-N-methyl-nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H27Cl2N3O4/c1-31(24-15-22(9-11-26(24)33)35(2)2
9(37)19-6-5-13-34-17-19)25-14-21(32)8-12-27(25)36(30(31)38)18-20-7-10-23(39-3)
16-28(20)40-4/h5-17H,18H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RPYVNOFQMKQJMV-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 { 56, 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 "575.1378617"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H27Cl2N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)C4=C(C=CC
(=C4)N(C)C(=O)C5=CN=CC=C5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=C(C=C3)OC)OC)C4=C(C=CC
(=C4)N(C)C(=O)C5=CN=CC=C5)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 { 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 "575.1378617"
}
},
count {
heavy-atom 40,
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
}
}
}