PC-Compounds ::= {
{
id {
id cid 53316385
},
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
},
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,
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,
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,
24,
24,
26,
26,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
41,
41,
41,
42
},
aid2 {
20,
21,
12,
25,
28,
38,
34,
41,
12,
13,
16,
25,
30,
31,
39,
42,
11,
12,
14,
15,
13,
17,
19,
18,
20,
43,
44,
45,
22,
46,
47,
21,
48,
24,
25,
23,
49,
26,
23,
28,
29,
50,
27,
51,
27,
52,
53,
32,
33,
54,
35,
55,
56,
36,
57,
58,
34,
59,
34,
60,
37,
39,
61,
62,
63,
40,
64,
65,
66,
67,
68,
42,
69,
70,
71,
72,
73
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 14,
below 15,
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
},
conformers {
{
x {
{ 79853, 10, -4 },
{ 2, 10, 0 },
{ 6894, 10, -3 },
{ 45286, 10, -4 },
{ 64763, 10, -4 },
{ 31836, 10, -4 },
{ 55443, 10, -4 },
{ 52359, 10, -4 },
{ 32046, 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 },
{ 62515, 10, -4 },
{ 3732, 10, -3 },
{ 72672, 10, -4 },
{ 2866, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 70616, 10, -4 },
{ 53387, 10, -4 },
{ 80772, 10, -4 },
{ 79744, 10, -4 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 4323, 10, -3 },
{ 60459, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 38514, 10, -4 },
{ 42202, 10, -4 },
{ 59431, 10, -4 },
{ 50303, 10, -4 },
{ 6787, 10, -3 },
{ 33074, 10, -4 },
{ 49274, 10, -4 },
{ 22051, 10, -4 },
{ 40146, 10, -4 },
{ 58269, 10, -4 },
{ 50464, 10, -4 },
{ 46469, 10, -4 },
{ 62375, 10, -4 },
{ 64019, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 69978, 10, -4 },
{ 86432, 10, -4 },
{ 84766, 10, -4 },
{ 4016, 10, -3 },
{ 37046, 10, -4 },
{ 4172, 10, -3 },
{ 63167, 10, -4 },
{ 66422, 10, -4 },
{ 50225, 10, -4 },
{ 29341, 10, -4 },
{ 65598, 10, -4 },
{ 58794, 10, -4 },
{ 53264, 10, -4 },
{ 55962, 10, -4 },
{ 61976, 10, -4 },
{ 69796, 10, -4 },
{ 73763, 10, -4 },
{ 28052, 10, -4 },
{ 54297, 10, -4 },
{ 23329, 10, -4 },
{ 15984, 10, -4 },
{ 20772, 10, -4 },
{ 39509, 10, -4 }
},
y {
{ -9375, 10, -4 },
{ -2244, 10, -4 },
{ -18672, 10, -4 },
{ 9834, 10, -4 },
{ -48807, 10, -4 },
{ -59569, 10, -4 },
{ -20291, 10, -4 },
{ 25644, 10, -4 },
{ 53705, 10, -4 },
{ -4197, 10, -4 },
{ -7244, 10, -4 },
{ -12244, 10, -4 },
{ -17244, 10, -4 },
{ 1667, 10, -4 },
{ 5319, 10, -4 },
{ -29796, 10, -4 },
{ -2244, 10, -4 },
{ 11614, 10, -4 },
{ -22244, 10, -4 },
{ -2416, 10, -4 },
{ -7244, 10, -4 },
{ -3724, 10, -3 },
{ -17244, 10, -4 },
{ 17478, 10, -4 },
{ 15697, 10, -4 },
{ 3448, 10, -4 },
{ 13395, 10, -4 },
{ -46745, 10, -4 },
{ -35177, 10, -4 },
{ 29728, 10, -4 },
{ 31508, 10, -4 },
{ -54188, 10, -4 },
{ -4262, 10, -3 },
{ -52126, 10, -4 },
{ 39675, 10, -4 },
{ 41455, 10, -4 },
{ 45538, 10, -4 },
{ -58312, 10, -4 },
{ 43758, 10, -4 },
{ 55485, 10, -4 },
{ -57506, 10, -4 },
{ 59569, 10, -4 },
{ 7225, 10, -4 },
{ 11219, 10, -4 },
{ 3414, 10, -4 },
{ -34676, 10, -4 },
{ -26876, 10, -4 },
{ 3956, 10, -4 },
{ -28444, 10, -4 },
{ -20344, 10, -4 },
{ 23645, 10, -4 },
{ 916, 10, -4 },
{ 1703, 10, -3 },
{ -29284, 10, -4 },
{ 30171, 10, -4 },
{ 23714, 10, -4 },
{ 25931, 10, -4 },
{ 33207, 10, -4 },
{ -60081, 10, -4 },
{ -41342, 10, -4 },
{ 42093, 10, -4 },
{ 47622, 10, -4 },
{ 40818, 10, -4 },
{ 43007, 10, -4 },
{ -60238, 10, -4 },
{ -64205, 10, -4 },
{ -56386, 10, -4 },
{ 40122, 10, -4 },
{ 59121, 10, -4 },
{ -5144, 10, -3 },
{ -56228, 10, -4 },
{ -63573, 10, -4 },
{ 65736, 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 {
9,
9,
10,
11,
11,
13,
14,
14,
17,
18,
19,
20,
21,
22,
22,
24,
26,
28,
29,
32,
33,
35,
35,
37,
40
},
aid2 {
39,
42,
15,
13,
17,
19,
18,
20,
21,
24,
23,
26,
23,
28,
29,
27,
27,
32,
33,
34,
34,
37,
39,
40,
42
}
}
}
}
}
},
charge 0,
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 { 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 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 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 '00000371E07F38000600000000000000000000000001600000003C60
C100000000005801D400001E02000000000E0EC19A263EC693081400A802357754008288203527
2008D8213E6ED80C27F2C5F79B84312867C615C8E9879CFBEE8FA0004028001B00004000805000
360000000000000000'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 "3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)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 "3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(3-pyridinylmethyl)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 "3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)m
ethyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)b
enzamide"
},
{
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 "3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-
3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)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 "3-chloranyl-2-[(3R)-5-chloranyl-1-[(2,4-dimethoxyphenyl)me
thyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benza
mide"
},
{
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 "3-chloro-2-[(3R)-5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3
-methyl-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)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/C33H31Cl2N3O4/c1-5-37(19-21-8-7-15-36-18-21)31(39
)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24
(41-3)17-29(22)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNYCSANQWMNNCS-MGBGTMOVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.1691619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H31Cl2N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.5"
},
{
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=C(C(=CC=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(CC1=CN=CC=C1)C(=O)C2=C(C(=CC=C2)Cl)[C@]3(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 "603.1691619"
}
},
count {
heavy-atom 42,
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 1,
tautomers -1
}
}
}