PC-Compounds ::= {
{
id {
id cid 44246584
},
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
},
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,
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,
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,
15,
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,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
40
},
aid2 {
39,
41,
10,
12,
15,
11,
16,
21,
13,
21,
23,
18,
22,
29,
28,
29,
21,
77,
29,
84,
85,
14,
18,
42,
12,
20,
43,
44,
45,
16,
19,
46,
17,
47,
48,
17,
49,
50,
51,
52,
53,
54,
55,
56,
24,
27,
57,
25,
58,
59,
26,
28,
60,
30,
61,
62,
32,
63,
64,
33,
65,
66,
31,
67,
68,
69,
70,
71,
72,
73,
34,
74,
75,
35,
36,
76,
78,
79,
80,
81,
82,
83,
37,
38,
86,
87,
88,
89,
90,
91,
39,
92,
40,
93,
41,
41,
94
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 14,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 20,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 16,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 24,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 28,
bottom 26,
below 60,
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
},
conformers {
{
x {
{ 31127, 10, -4 },
{ 48448, 10, -4 },
{ 69796, 10, -4 },
{ 62108, 10, -4 },
{ 57108, 10, -4 },
{ 55116, 10, -4 },
{ 56808, 10, -4 },
{ 74708, 10, -4 },
{ 71753, 10, -4 },
{ 66706, 10, -4 },
{ 67986, 10, -4 },
{ 63918, 10, -4 },
{ 49018, 10, -4 },
{ 74796, 10, -4 },
{ 79796, 10, -4 },
{ 52108, 10, -4 },
{ 82886, 10, -4 },
{ 57195, 10, -4 },
{ 39507, 10, -4 },
{ 77931, 10, -4 },
{ 65198, 10, -4 },
{ 45981, 10, -4 },
{ 57108, 10, -4 },
{ 32076, 10, -4 },
{ 83809, 10, -4 },
{ 3732, 10, -3 },
{ 37428, 10, -4 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 48448, 10, -4 },
{ 2866, 10, -3 },
{ 22565, 10, -4 },
{ 93754, 10, -4 },
{ 48448, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 39787, 10, -4 },
{ 57108, 10, -4 },
{ 39787, 10, -4 },
{ 57108, 10, -4 },
{ 48448, 10, -4 },
{ 62322, 10, -4 },
{ 70507, 10, -4 },
{ 59611, 10, -4 },
{ 58778, 10, -4 },
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{ 78945, 10, -4 },
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{ 79148, 10, -4 },
{ 85861, 10, -4 },
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{ 46043, 10, -4 },
{ 8855, 10, -3 },
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{ 44114, 10, -4 },
{ 76222, 10, -4 },
{ 83503, 10, -4 },
{ 46305, 10, -4 },
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{ 63214, 10, -4 },
{ 36961, 10, -4 },
{ 29165, 10, -4 },
{ 85518, 10, -4 },
{ 78236, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
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{ 36139, 10, -4 },
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{ 46378, 10, -4 },
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{ 169, 10, -2 },
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{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 34418, 10, -4 },
{ 62477, 10, -4 },
{ 62477, 10, -4 }
},
y {
{ -57089, 10, -4 },
{ -67089, 10, -4 },
{ 28615, 10, -4 },
{ 3299, 10, -4 },
{ -12089, 10, -4 },
{ 50997, 10, -4 },
{ 67089, 10, -4 },
{ -9301, 10, -4 },
{ 57383, 10, -4 },
{ 38126, 10, -4 },
{ 11389, 10, -4 },
{ 20525, 10, -4 },
{ -6211, 10, -4 },
{ 44004, 10, -4 },
{ 28615, 10, -4 },
{ 3299, 10, -4 },
{ 38126, 10, -4 },
{ 41216, 10, -4 },
{ -9301, 10, -4 },
{ 10344, 10, -4 },
{ -6211, 10, -4 },
{ 55065, 10, -4 },
{ -22089, 10, -4 },
{ -261, 10, -3 },
{ 18434, 10, -4 },
{ 50065, 10, -4 },
{ -19083, 10, -4 },
{ 6501, 10, -3 },
{ 58429, 10, -4 },
{ -27089, 10, -4 },
{ 55065, 10, -4 },
{ -57, 10, -2 },
{ 17389, 10, -4 },
{ -37089, 10, -4 },
{ 50065, 10, -4 },
{ 65065, 10, -4 },
{ -42089, 10, -4 },
{ -42089, 10, -4 },
{ -52089, 10, -4 },
{ -52089, 10, -4 },
{ -57089, 10, -4 },
{ 33742, 10, -4 },
{ 5726, 10, -4 },
{ 24985, 10, -4 },
{ 17058, 10, -4 },
{ -3585, 10, -4 },
{ 48611, 10, -4 },
{ 48611, 10, -4 },
{ 22449, 10, -4 },
{ 27326, 10, -4 },
{ 9465, 10, -4 },
{ 4588, 10, -4 },
{ 35604, 10, -4 },
{ 43495, 10, -4 },
{ 41, 10, -1 },
{ 35076, 10, -4 },
{ -1345, 10, -3 },
{ 4384, 10, -4 },
{ 7626, 10, -4 },
{ 48873, 10, -4 },
{ -27915, 10, -4 },
{ -21012, 10, -4 },
{ 1207, 10, -4 },
{ 2864, 10, -4 },
{ 24394, 10, -4 },
{ 21152, 10, -4 },
{ 45315, 10, -4 },
{ 45315, 10, -4 },
{ -17794, 10, -4 },
{ -25147, 10, -4 },
{ -20372, 10, -4 },
{ 71176, 10, -4 },
{ 6501, 10, -3 },
{ -21263, 10, -4 },
{ -28166, 10, -4 },
{ 48865, 10, -4 },
{ -15366, 10, -4 },
{ 196, 10, -4 },
{ -7616, 10, -4 },
{ -11597, 10, -4 },
{ 11223, 10, -4 },
{ 16741, 10, -4 },
{ 23555, 10, -4 },
{ 62399, 10, -4 },
{ 5172, 10, -3 },
{ 55434, 10, -4 },
{ 46965, 10, -4 },
{ 44695, 10, -4 },
{ 65065, 10, -4 },
{ 71265, 10, -4 },
{ 65065, 10, -4 },
{ -38989, 10, -4 },
{ -38989, 10, -4 },
{ -55189, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
19,
22,
34,
34,
37,
38,
39,
40
},
aid2 {
18,
20,
46,
27,
26,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 869, 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 14
},
{
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 '00000371F07F8000060000000000000000000000000162C400003000
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-[(2S)-2-[(4R)-3-[2-(3,4-dichlorophenyl)eth
yl]-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1-yl]pentyl]pyrrolidin-2-yl]me
thyl]-5-isobutyl-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-[(2S)-2-[(4R)-4-[(2R)-butan-2-yl]-3-[2-(3,
4-dichlorophenyl)ethyl]-2-imino-1-imidazolidinyl]pentyl]-2-pyrrolidinyl]methyl
]-5-(2-methylpropyl)-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-[(2S)-2-[(4R)-
4-[(2R)-butan-2-yl]-3-[2-(3,4-dichlorophenyl)ethyl]-2-iminoimidazolidin
-1-yl]pentyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-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-[(2S)-2-[(4R)-4-[(2R)-butan-2-yl]-3-[2-(3,
4-dichlorophenyl)ethyl]-2-iminoimidazolidin-1-yl]pentyl]pyrrolidin-2-yl]methyl
]-5-(2-methylpropyl)-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-[(2S)-2-[(4R)-2-azanylidene-4-[(2R)-butan-
2-yl]-3-[2-(3,4-dichlorophenyl)ethyl]imidazolidin-1-yl]pentyl]pyrrolidin-2-yl]
methyl]-5-(2-methylpropyl)-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-[(2S)-2-[(4R)-3-[2-(3,4-dichlorophenyl)et
hyl]-2-imino-4-[(1R)-1-methylpropyl]imidazolidin-1-yl]pentyl]pyrrolidin-2-yl]m
ethyl]-5-isobutyl-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/C32H53Cl2N7/c1-6-9-26(19-38-14-8-10-25(38)20-40-2
7(16-22(3)4)18-37-31(40)35)41-21-30(23(5)7-2)39(32(41)36)15-13-24-11-12-28(33)
29(34)17-24/h11-12,17,22-23,25-27,30,36H,6-10,13-16,18-21H2,1-5H3,(H2,35,37)/t
23-,25+,26+,27-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DYYNTQLJPFNDIM-MKUCVZMMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "605.3739501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H53Cl2N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(CN1CCCC1CN2C(CN=C2N)CC(C)C)N3CC(N(C3=N)CCC4=CC(=C(C=C
4)Cl)Cl)C(C)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC[C@@H](CN1CCC[C@H]1CN2[C@@H](CN=C2N)CC(C)C)N3C[C@H](N(C
3=N)CCC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CC"
},
{
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 "605.3739501"
}
},
count {
heavy-atom 41,
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
}
}
}