PC-Compounds ::= {
{
id {
id cid 16755649
},
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
},
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
32,
35,
16,
25,
37,
26,
36,
40,
11,
13,
16,
12,
13,
16,
18,
19,
22,
26,
54,
12,
14,
41,
15,
42,
17,
20,
21,
23,
24,
25,
27,
22,
43,
44,
26,
45,
46,
28,
47,
29,
48,
49,
50,
30,
51,
31,
52,
33,
34,
53,
32,
55,
32,
56,
35,
57,
35,
58,
36,
59,
36,
60,
38,
39,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 14,
bottom 12,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 11,
bottom 15,
below 42,
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
},
conformers {
{
x {
{ 83152, 10, -4 },
{ 2613, 10, -3 },
{ 74321, 10, -4 },
{ 3732, 10, -3 },
{ 105187, 10, -4 },
{ 54641, 10, -4 },
{ 62731, 10, -4 },
{ 46551, 10, -4 },
{ 82023, 10, -4 },
{ 101586, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 65519, 10, -4 },
{ 43763, 10, -4 },
{ 72242, 10, -4 },
{ 54641, 10, -4 },
{ 85113, 10, -4 },
{ 88714, 10, -4 },
{ 61452, 10, -4 },
{ 75464, 10, -4 },
{ 94895, 10, -4 },
{ 33818, 10, -4 },
{ 4783, 10, -3 },
{ 45981, 10, -4 },
{ 98496, 10, -4 },
{ 63301, 10, -4 },
{ 67329, 10, -4 },
{ 81342, 10, -4 },
{ 2794, 10, -3 },
{ 41953, 10, -4 },
{ 77275, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 32008, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 65765, 10, -4 },
{ 52456, 10, -4 },
{ 84897, 10, -4 },
{ 78974, 10, -4 },
{ 83457, 10, -4 },
{ 91037, 10, -4 },
{ 55286, 10, -4 },
{ 77986, 10, -4 },
{ 100153, 10, -4 },
{ 92572, 10, -4 },
{ 31296, 10, -4 },
{ 53997, 10, -4 },
{ 68671, 10, -4 },
{ 107651, 10, -4 },
{ 64808, 10, -4 },
{ 87508, 10, -4 },
{ 21774, 10, -4 },
{ 44474, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 }
},
y {
{ 46374, 10, -4 },
{ 46374, 10, -4 },
{ -8368, 10, -4 },
{ -11374, 10, -4 },
{ -9292, 10, -4 },
{ -41374, 10, -4 },
{ 4503, 10, -4 },
{ 4503, 10, -4 },
{ 3492, 10, -4 },
{ 765, 10, -3 },
{ 14014, 10, -4 },
{ 14014, 10, -4 },
{ -1375, 10, -4 },
{ 22104, 10, -4 },
{ 22104, 10, -4 },
{ 1413, 10, -4 },
{ -11374, 10, -4 },
{ 13003, 10, -4 },
{ -3939, 10, -4 },
{ 31239, 10, -4 },
{ 21059, 10, -4 },
{ 15082, 10, -4 },
{ 21059, 10, -4 },
{ 31239, 10, -4 },
{ -16374, 10, -4 },
{ -186, 10, -3 },
{ -16374, 10, -4 },
{ 3933, 10, -3 },
{ 29149, 10, -4 },
{ 29149, 10, -4 },
{ 3933, 10, -3 },
{ 38284, 10, -4 },
{ -26374, 10, -4 },
{ -26374, 10, -4 },
{ 38284, 10, -4 },
{ -31374, 10, -4 },
{ -16374, 10, -4 },
{ -11374, 10, -4 },
{ -26374, 10, -4 },
{ -46374, 10, -4 },
{ 13044, 10, -4 },
{ 19538, 10, -4 },
{ 19199, 10, -4 },
{ 13866, 10, -4 },
{ -7225, 10, -4 },
{ -9688, 10, -4 },
{ 31888, 10, -4 },
{ 15395, 10, -4 },
{ 18367, 10, -4 },
{ 2083, 10, -3 },
{ 15395, 10, -4 },
{ 31888, 10, -4 },
{ -13274, 10, -4 },
{ 894, 10, -3 },
{ 44994, 10, -4 },
{ 28501, 10, -4 },
{ 28501, 10, -4 },
{ 44994, 10, -4 },
{ -29474, 10, -4 },
{ -29474, 10, -4 },
{ -10174, 10, -4 },
{ -6005, 10, -4 },
{ -8275, 10, -4 },
{ -16744, 10, -4 },
{ -26374, 10, -4 },
{ -32574, 10, -4 },
{ -26374, 10, -4 },
{ -51744, 10, -4 },
{ -49474, 10, -4 },
{ -41005, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
14,
15,
15,
17,
17,
20,
21,
23,
24,
25,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
14,
15,
20,
21,
23,
24,
25,
27,
28,
29,
30,
31,
33,
34,
32,
32,
35,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 919, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07BB8000600000000000000000000000001000000003C60
C1000000000000015000001E02100000000C3EE19826330683C00400A802237234008208012025
00098880AE0E988C67A285BB3B963828EFD61788A80790F0EE0E24000008000800004800001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-metho
xy-phenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-
2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-meth
oxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2
-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-
2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-metho
xy-phenyl)-2-imidazoline-1-carbonyl]piperazin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(2
5)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-3
3-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BDUHCSBCVGXTJM-IZLXSDGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.1644108"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H30Cl2N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "581.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C
(C=C4)Cl)C5=CC=C(C=C5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCNC(=O)
C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=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 "2021.10.14"
},
value fval { 835, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "580.1644108"
}
},
count {
heavy-atom 40,
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
}
}
}