PC-Compounds ::= {
{
id {
id cid 16195670
},
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
element {
cl,
cl,
o,
o,
o,
o,
n,
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,
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,
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,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
42,
42,
43,
43,
44,
44,
45,
45,
47,
47,
48,
48,
50,
50,
50,
51,
51,
51
},
aid2 {
39,
41,
17,
18,
46,
50,
49,
51,
11,
13,
17,
12,
18,
20,
15,
26,
66,
23,
30,
33,
14,
15,
52,
13,
19,
53,
54,
55,
16,
56,
57,
58,
59,
21,
60,
61,
18,
24,
25,
22,
62,
63,
23,
64,
65,
27,
67,
68,
69,
70,
28,
71,
29,
72,
31,
73,
74,
34,
35,
32,
75,
32,
76,
36,
77,
78,
37,
38,
79,
80,
81,
82,
39,
83,
40,
84,
44,
45,
42,
85,
43,
86,
41,
41,
87,
46,
88,
46,
89,
47,
90,
48,
91,
49,
92,
49,
93,
94,
95,
96,
97,
98,
99
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 15,
bottom 14,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 19,
bottom 13,
below 53,
parity counterclockwise,
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
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{ 71962, 10, -4 },
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{ 45981, 10, -4 },
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{ 61181, 10, -4 },
{ 57196, 10, -4 },
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{ 65422, 10, -4 },
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{ 100063, 10, -4 },
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{ 23291, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
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{ 5, 10, -1 },
{ 25, 10, -1 },
{ -65, 10, -1 },
{ -7, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 7, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -65, 10, -1 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ -7, 10, 0 },
{ -55, 10, -1 },
{ -65, 10, -1 },
{ -7, 10, 0 },
{ -8, 10, 0 },
{ -112, 10, -2 },
{ 169, 10, -2 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -231, 10, -2 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ -55826, 10, -4 },
{ -48923, 10, -4 },
{ 381, 10, -2 },
{ -29631, 10, -4 },
{ -319, 10, -2 },
{ -40369, 10, -4 },
{ 519, 10, -2 },
{ 519, 10, -2 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ 681, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -681, 10, -2 },
{ -438, 10, -2 },
{ -762, 10, -2 },
{ -519, 10, -2 },
{ -75369, 10, -4 },
{ -731, 10, -2 },
{ -64631, 10, -4 },
{ -8, 10, 0 },
{ -862, 10, -2 },
{ -8, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
19,
19,
24,
25,
27,
27,
28,
29,
31,
31,
34,
35,
36,
36,
37,
38,
39,
40,
42,
43,
44,
45,
47,
48
},
aid2 {
15,
19,
24,
25,
28,
29,
34,
35,
32,
32,
37,
38,
39,
40,
44,
45,
42,
43,
41,
41,
46,
46,
47,
48,
49,
49
}
}
}
}
}
},
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 { 103, 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 6
},
{
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 18
},
{
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 '00000371F07FB8000600000000000000000000000000000000003C60
C1820000000000015400001E02100000000C2EC19826320683C004008802215210008208002025
00088AC08E0E880C662285B33B94302864D61188A80790D0820E24000020000000044800004000
000008000000000000'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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-1-[[(4-methox
yphenyl)methylamino]methyl]-5-[(4-methoxyphenyl)methyl-methyl-amino]pentyl]-5-
phenyl-piperazine-2,3-dione"
},
{
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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxy
phenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan-2-yl]-5-pheny
lpiperazine-2,3-dione"
},
{
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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)
-1-[(4-methoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan
-2-yl]-5-phenylpiperazine-2,3-dione"
},
{
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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxy
phenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan-2-yl]-5-pheny
lpiperazine-2,3-dione"
},
{
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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxy
phenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methyl-amino]hexan-2-yl]-5-phen
yl-piperazine-2,3-dione"
},
{
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 "(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-5-[methyl(p-a
nisyl)amino]-1-[(p-anisylamino)methyl]pentyl]-5-phenyl-piperazine-2,3-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H48Cl2N4O4/c1-45(28-32-14-19-36(51-3)20-15-32)
23-8-7-11-34(27-44-26-31-12-17-35(50-2)18-13-31)47-29-39(33-9-5-4-6-10-33)46(4
0(48)41(47)49)24-22-30-16-21-37(42)38(43)25-30/h4-6,9-10,12-21,25,34,39,44H,7-
8,11,22-24,26-29H2,1-3H3/t34-,39-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KDTMQIOUBMOSIC-FXBDCZLJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 78, 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 "730.3052614"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H48Cl2N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "731.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCCCC(CNCC1=CC=C(C=C1)OC)N2CC(N(C(=O)C2=O)CCC3=CC(=C(C=
C3)Cl)Cl)C4=CC=CC=C4)CC5=CC=C(C=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCCC[C@H](CNCC1=CC=C(C=C1)OC)N2C[C@@H](N(C(=O)C2=O)CCC3
=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4)CC5=CC=C(C=C5)OC"
},
{
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 { 744, 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 "730.3052614"
}
},
count {
heavy-atom 51,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}