PC-Compounds ::= {
{
id {
id cid 11549135
},
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
},
element {
cl,
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,
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,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
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,
22,
23,
24,
25,
25,
26,
26,
27,
28,
29,
29,
31,
31,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43
},
aid2 {
21,
23,
75,
13,
28,
38,
30,
33,
41,
13,
14,
17,
30,
34,
35,
40,
43,
12,
13,
15,
16,
14,
18,
19,
20,
21,
44,
45,
46,
22,
47,
48,
23,
49,
24,
50,
25,
51,
26,
28,
29,
24,
52,
27,
30,
27,
53,
54,
31,
32,
55,
33,
56,
33,
57,
36,
58,
59,
37,
60,
61,
39,
40,
62,
63,
64,
65,
66,
67,
42,
68,
69,
70,
71,
72,
43,
73,
74
},
order {
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 16,
parity clockwise,
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
},
conformers {
{
x {
{ 37403, 10, -4 },
{ 4016, 10, -4 },
{ 55234, 10, -4 },
{ 55295, 10, -4 },
{ 48779, 10, -4 },
{ 74944, 10, -4 },
{ 15852, 10, -4 },
{ 39459, 10, -4 },
{ 82017, 10, -4 },
{ 116474, 10, -4 },
{ 39459, 10, -4 },
{ 29997, 10, -4 },
{ 45295, 10, -4 },
{ 29997, 10, -4 },
{ 47559, 10, -4 },
{ 36385, 10, -4 },
{ 42566, 10, -4 },
{ 21336, 10, -4 },
{ 21336, 10, -4 },
{ 56688, 10, -4 },
{ 46531, 10, -4 },
{ 35887, 10, -4 },
{ 12676, 10, -4 },
{ 12676, 10, -4 },
{ 64788, 10, -4 },
{ 54632, 10, -4 },
{ 6376, 10, -3 },
{ 38994, 10, -4 },
{ 26102, 10, -4 },
{ 73916, 10, -4 },
{ 32315, 10, -4 },
{ 19424, 10, -4 },
{ 2253, 10, -3 },
{ 91145, 10, -4 },
{ 80989, 10, -4 },
{ 99245, 10, -4 },
{ 89089, 10, -4 },
{ 51885, 10, -4 },
{ 98217, 10, -4 },
{ 108374, 10, -4 },
{ 6067, 10, -4 },
{ 106318, 10, -4 },
{ 115446, 10, -4 },
{ 42285, 10, -4 },
{ 3448, 10, -3 },
{ 30485, 10, -4 },
{ 46391, 10, -4 },
{ 48035, 10, -4 },
{ 21336, 10, -4 },
{ 21336, 10, -4 },
{ 57325, 10, -4 },
{ 7307, 10, -4 },
{ 53994, 10, -4 },
{ 68782, 10, -4 },
{ 24176, 10, -4 },
{ 34241, 10, -4 },
{ 13357, 10, -4 },
{ 87669, 10, -4 },
{ 95598, 10, -4 },
{ 7828, 10, -3 },
{ 75026, 10, -4 },
{ 92725, 10, -4 },
{ 94111, 10, -4 },
{ 85453, 10, -4 },
{ 45992, 10, -4 },
{ 53812, 10, -4 },
{ 57779, 10, -4 },
{ 92558, 10, -4 },
{ 109011, 10, -4 },
{ 7345, 10, -4 },
{ 0, 10, 0 },
{ 4788, 10, -4 },
{ 10568, 10, -3 },
{ 120468, 10, -4 },
{ 65234, 10, -4 }
},
y {
{ 79903, 10, -4 },
{ 61961, 10, -4 },
{ 113182, 10, -4 },
{ 51961, 10, -4 },
{ 15398, 10, -4 },
{ 53623, 10, -4 },
{ 4637, 10, -4 },
{ 43914, 10, -4 },
{ 69434, 10, -4 },
{ 72995, 10, -4 },
{ 60009, 10, -4 },
{ 56961, 10, -4 },
{ 51961, 10, -4 },
{ 46961, 10, -4 },
{ 65872, 10, -4 },
{ 69525, 10, -4 },
{ 34409, 10, -4 },
{ 61961, 10, -4 },
{ 41961, 10, -4 },
{ 61789, 10, -4 },
{ 7582, 10, -3 },
{ 26966, 10, -4 },
{ 56961, 10, -4 },
{ 46961, 10, -4 },
{ 67653, 10, -4 },
{ 81683, 10, -4 },
{ 776, 10, -2 },
{ 17461, 10, -4 },
{ 29028, 10, -4 },
{ 6357, 10, -3 },
{ 10018, 10, -4 },
{ 21585, 10, -4 },
{ 1208, 10, -3 },
{ 65351, 10, -4 },
{ 79381, 10, -4 },
{ 71215, 10, -4 },
{ 85245, 10, -4 },
{ 5893, 10, -4 },
{ 81162, 10, -4 },
{ 67131, 10, -4 },
{ 6699, 10, -4 },
{ 87025, 10, -4 },
{ 82942, 10, -4 },
{ 7143, 10, -3 },
{ 75424, 10, -4 },
{ 67619, 10, -4 },
{ 2953, 10, -3 },
{ 37329, 10, -4 },
{ 68161, 10, -4 },
{ 35761, 10, -4 },
{ 55622, 10, -4 },
{ 43861, 10, -4 },
{ 8785, 10, -3 },
{ 81236, 10, -4 },
{ 34921, 10, -4 },
{ 4124, 10, -4 },
{ 22864, 10, -4 },
{ 60217, 10, -4 },
{ 61036, 10, -4 },
{ 84958, 10, -4 },
{ 77682, 10, -4 },
{ 80222, 10, -4 },
{ 8888, 10, -3 },
{ 90267, 10, -4 },
{ 3967, 10, -4 },
{ 0, 10, 0 },
{ 7819, 10, -4 },
{ 83693, 10, -4 },
{ 60964, 10, -4 },
{ 12766, 10, -4 },
{ 7978, 10, -4 },
{ 632, 10, -4 },
{ 93193, 10, -4 },
{ 86578, 10, -4 },
{ 113182, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
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,
22,
23,
25,
26,
28,
29,
31,
32,
36,
36,
39,
42
},
aid2 {
40,
43,
16,
14,
18,
19,
20,
21,
23,
24,
25,
26,
28,
29,
24,
27,
27,
31,
32,
33,
33,
39,
40,
42,
43
}
}
}
}
}
},
charge 0,
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 { 941, 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 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 9
},
{
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
2008D8213E6ED80C27F2C5F79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000
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-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide;hydrochloride"
},
{
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-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(3-pyridinylmethyl)benzamide;hydrochloride"
},
{
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-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)m
ethyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)b
enzamide;hydrochloride"
},
{
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-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide;hydrochloride"
},
{
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-[(3R)-5-chloranyl-1-[(2,4-dimethoxyphenyl)me
thyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benza
mide;hydrochloride"
},
{
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-[(3R)-5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3
-methyl-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-7-6-14-36-18-21)3
1(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-1
1-25(41-3)17-30(23)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YDPSKBZTMQDVAD-WAQYZQTGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "639.145840"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H32Cl3N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "641.0"
},
{
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=CN=CC=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.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=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(C4=C(C=CC(=C4
)Cl)N(C3=O)CC5=C(C=C(C=C5)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 { 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 "639.145840"
}
},
count {
heavy-atom 43,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}