PC-Compounds ::= {
{
id {
id cid 44246590
},
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
},
element {
cl,
cl,
n,
n,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39
},
aid2 {
38,
40,
10,
12,
16,
11,
15,
21,
13,
21,
23,
18,
22,
30,
21,
77,
29,
30,
30,
87,
88,
14,
18,
41,
12,
19,
42,
43,
44,
15,
20,
45,
17,
46,
47,
48,
49,
17,
50,
51,
52,
53,
54,
55,
25,
26,
56,
24,
28,
57,
27,
29,
58,
31,
59,
60,
32,
61,
62,
63,
64,
65,
66,
67,
68,
33,
34,
69,
70,
71,
72,
73,
74,
35,
75,
76,
78,
79,
80,
81,
82,
83,
84,
85,
86,
36,
37,
38,
89,
39,
90,
40,
40,
91
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 14,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 12,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 15,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 24,
bottom 28,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 29,
bottom 27,
below 58,
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
},
conformers {
{
x {
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{ 45883, 10, -4 },
{ 67231, 10, -4 },
{ 59543, 10, -4 },
{ 54543, 10, -4 },
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{ 72144, 10, -4 },
{ 54242, 10, -4 },
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{ 64141, 10, -4 },
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{ 43416, 10, -4 },
{ 54543, 10, -4 },
{ 29511, 10, -4 },
{ 81244, 10, -4 },
{ 79433, 10, -4 },
{ 34756, 10, -4 },
{ 34863, 10, -4 },
{ 44461, 10, -4 },
{ 59242, 10, -4 },
{ 45883, 10, -4 },
{ 2, 10, 0 },
{ 26095, 10, -4 },
{ 34756, 10, -4 },
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{ 37222, 10, -4 },
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{ 266, 10, -2 },
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{ 59912, 10, -4 },
{ 59912, 10, -4 }
},
y {
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{ 3299, 10, -4 },
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{ 50997, 10, -4 },
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{ 38126, 10, -4 },
{ 11389, 10, -4 },
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{ -6211, 10, -4 },
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{ 28615, 10, -4 },
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{ 10344, 10, -4 },
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{ -6211, 10, -4 },
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{ -261, 10, -3 },
{ 18434, 10, -4 },
{ 1209, 10, -4 },
{ 50065, 10, -4 },
{ -19083, 10, -4 },
{ 6501, 10, -3 },
{ 58429, 10, -4 },
{ -27089, 10, -4 },
{ -57, 10, -2 },
{ 55065, 10, -4 },
{ 40065, 10, -4 },
{ -37089, 10, -4 },
{ -42089, 10, -4 },
{ -42089, 10, -4 },
{ -52089, 10, -4 },
{ -52089, 10, -4 },
{ -57089, 10, -4 },
{ 33742, 10, -4 },
{ 12038, 10, -4 },
{ 24985, 10, -4 },
{ 17058, 10, -4 },
{ -14607, 10, -4 },
{ 48611, 10, -4 },
{ 48611, 10, -4 },
{ 9465, 10, -4 },
{ 4588, 10, -4 },
{ 22449, 10, -4 },
{ 27326, 10, -4 },
{ 35604, 10, -4 },
{ 43495, 10, -4 },
{ 41, 10, -1 },
{ 35076, 10, -4 },
{ 16008, 10, -4 },
{ -11217, 10, -4 },
{ 48873, 10, -4 },
{ -27915, 10, -4 },
{ -21012, 10, -4 },
{ 1207, 10, -4 },
{ 2864, 10, -4 },
{ 1479, 10, -3 },
{ 2345, 10, -3 },
{ 22079, 10, -4 },
{ -1313, 10, -4 },
{ -4455, 10, -4 },
{ 3731, 10, -4 },
{ 46965, 10, -4 },
{ -17794, 10, -4 },
{ -25147, 10, -4 },
{ -20372, 10, -4 },
{ 71176, 10, -4 },
{ 6501, 10, -3 },
{ -21263, 10, -4 },
{ -28166, 10, -4 },
{ -15366, 10, -4 },
{ 196, 10, -4 },
{ -7616, 10, -4 },
{ -11597, 10, -4 },
{ 60434, 10, -4 },
{ 58165, 10, -4 },
{ 49695, 10, -4 },
{ 40065, 10, -4 },
{ 33865, 10, -4 },
{ 40065, 10, -4 },
{ 62399, 10, -4 },
{ 5172, 10, -3 },
{ -38989, 10, -4 },
{ -38989, 10, -4 },
{ -55189, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
20,
22,
35,
35,
36,
37,
38,
39
},
aid2 {
18,
12,
45,
28,
27,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 867, 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 3
},
{
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 2
},
{
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 12
},
{
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 '00000371F07B8000060000000000000000000000000162C400003000
00000000000000010000001C02100000000D2AC11824330083400000A00220422400020001A005
00098A40080288886022819B119420002880028888071080800E04000020000000040800004000
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 "(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-[2-(3,4-dichlorophenyl)eth
yl]-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1-yl]-3-methyl-butyl]pyrrolidi
n-2-yl]methyl]-5-isopropyl-4,5-dihydroimidazol-2-amine"
},
{
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 "(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-4-[(2R)-butan-2-yl]-3-[2-(3,
4-dichlorophenyl)ethyl]-2-imino-1-imidazolidinyl]-3-methylbutyl]-2-pyrrolidiny
l]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine"
},
{
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 "(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-
4-[(2R)-butan-2-yl]-3-[2-(3,4-dichlorophenyl)ethyl]-2-iminoimidazolidin
-1-yl]-3-methylbutyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol
-2-amine"
},
{
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 "(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-4-[(2R)-butan-2-yl]-3-[2-(3,
4-dichlorophenyl)ethyl]-2-iminoimidazolidin-1-yl]-3-methylbutyl]pyrrolidin-2-y
l]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine"
},
{
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 "(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-2-azanylidene-4-[(2R)-butan-
2-yl]-3-[2-(3,4-dichlorophenyl)ethyl]imidazolidin-1-yl]-3-methyl-butyl]pyrroli
din-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine"
},
{
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 "[(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-[2-(3,4-dichlorophenyl)et
hyl]-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1-yl]-3-methyl-butyl]pyrrolid
in-2-yl]methyl]-5-isopropyl-2-imidazolin-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H51Cl2N7/c1-7-22(6)29-19-40(31(35)38(29)14-12-
23-10-11-25(32)26(33)15-23)28(21(4)5)18-37-13-8-9-24(37)17-39-27(20(2)3)16-36-
30(39)34/h10-11,15,20-22,24,27-29,35H,7-9,12-14,16-19H2,1-6H3,(H2,34,36)/t22-,
24+,27+,28+,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLJVKFVYBQDSAX-ISVKHVEWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "591.3583000"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H51Cl2N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "592.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1CN(C(=N)N1CCC2=CC(=C(C=C2)Cl)Cl)C(CN3CCCC3CN4C(CN=
C4N)C(C)C)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H](C)[C@@H]1CN(C(=N)N1CCC2=CC(=C(C=C2)Cl)Cl)[C@@H](C
N3CCC[C@H]3CN4[C@@H](CN=C4N)C(C)C)C(C)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 { 752, 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 "591.3583000"
}
},
count {
heavy-atom 40,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}