PC-Compounds ::= {
{
id {
id cid 24793491
},
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
},
element {
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,
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,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
10,
14,
48,
12,
13,
49,
17,
23,
61,
5,
6,
7,
32,
8,
33,
34,
9,
35,
36,
10,
37,
38,
11,
39,
40,
11,
41,
42,
12,
43,
44,
45,
46,
47,
16,
17,
50,
15,
51,
52,
18,
53,
54,
19,
55,
56,
57,
58,
20,
59,
60,
21,
22,
24,
25,
26,
62,
27,
63,
64,
65,
66,
29,
67,
30,
68,
28,
69,
28,
70,
71,
31,
72,
31,
73,
74
},
order {
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 12,
bottom 7,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 17,
bottom 16,
below 50,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3403, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 4269, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 31951, 10, -4 },
{ 54641, 10, -4 },
{ 57932, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 49272, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -244, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ -94, 10, -2 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 6, 10, -2 },
{ -63, 10, -2 },
{ -206, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -294, 10, -2 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -144, 10, -2 },
{ -387, 10, -2 },
{ -306, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
19,
19,
20,
20,
21,
22,
24,
25,
26,
27,
29,
30
},
aid2 {
1,
2,
21,
22,
24,
25,
26,
27,
29,
30,
28,
28,
31,
31
}
}
}
}
}
},
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 { 422, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 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 "2021.10.14"
},
value binary '00000371F07B00000000000000000000000000000000000000003060
C0000000000000014000001C00100000000D28C11804320082C000008002204200000200002000
000888800800880860228091119420002090008888071080800E00000000000000000000000000
000000000000000000'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 "(2R)-N1-[(1R)-1-benzyl-2-(methylamino)ethyl]-3-cyclohexyl-
N2-(3-phenylpropyl)propane-1,2-diamine"
},
{
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 "(2R)-3-cyclohexyl-N1-[(2R)-1-(methylamino)-3-phenylpropan-
2-yl]-N2-(3-phenylpropyl)propane-1,2-diamine"
},
{
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 "(2R)-3-cyclohexyl-1-N-[(2R)-1-(methyl
amino)-3-phenylpropan-2-yl]-2-N-(3-phenylpropyl)propane-1,2-diamine"
},
{
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 "(2R)-3-cyclohexyl-1-N-[(2R)-1-(methylamino)-3-phenylpropan
-2-yl]-2-N-(3-phenylpropyl)propane-1,2-diamine"
},
{
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 "(2R)-3-cyclohexyl-N1-[(2R)-1-(methylamino)-3-phenyl-propan
-2-yl]-N2-(3-phenylpropyl)propane-1,2-diamine"
},
{
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 "[(1R)-1-benzyl-2-(methylamino)ethyl]-[(2R)-3-cyclohexyl-2-
(3-phenylpropylamino)propyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H43N3/c1-29-22-27(20-25-14-7-3-8-15-25)31-23-2
8(21-26-16-9-4-10-17-26)30-19-11-18-24-12-5-2-6-13-24/h2-3,5-8,12-15,26-31H,4,
9-11,16-23H2,1H3/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 "OXFYWPFKKIAGTJ-VSGBNLITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 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 "421.345698384"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H43N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCC(CC1=CC=CC=C1)NCC(CC2CCCCC2)NCCCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC[C@@H](CC1=CC=CC=C1)NC[C@@H](CC2CCCCC2)NCCCC3=CC=CC=C3"
},
{
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 { 361, 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 "421.345698384"
}
},
count {
heavy-atom 31,
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
}
}
}