PC-Compounds ::= {
{
id {
id cid 25047719
},
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
},
element {
n,
n,
n,
n,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23
},
aid2 {
5,
7,
8,
6,
9,
10,
11,
13,
22,
12,
13,
23,
11,
24,
25,
12,
26,
27,
14,
15,
28,
16,
17,
29,
18,
19,
30,
20,
21,
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,
23,
61,
62
},
order {
single,
single,
single,
single,
single,
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,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 58669, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 52791, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54602, 10, -4 },
{ 68614, 10, -4 },
{ 45981, 10, -4 },
{ 56859, 10, -4 },
{ 54071, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 6048, 10, -3 },
{ 44656, 10, -4 },
{ 74492, 10, -4 },
{ 72682, 10, -4 },
{ 37891, 10, -4 },
{ 40981, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 48484, 10, -4 },
{ 47651, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 60768, 10, -4 },
{ 66093, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 61166, 10, -4 },
{ 61999, 10, -4 },
{ 59967, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 65496, 10, -4 },
{ 64124, 10, -4 },
{ 55464, 10, -4 },
{ 45305, 10, -4 },
{ 3849, 10, -3 },
{ 44008, 10, -4 },
{ 79508, 10, -4 },
{ 78136, 10, -4 },
{ 69476, 10, -4 },
{ 67018, 10, -4 },
{ 75204, 10, -4 },
{ 78346, 10, -4 },
{ 31994, 10, -4 },
{ 37336, 10, -4 }
},
y {
{ -33965, 10, -4 },
{ 31739, 10, -4 },
{ -8965, 10, -4 },
{ 6424, 10, -4 },
{ -23965, 10, -4 },
{ 23649, 10, -4 },
{ -38965, 10, -4 },
{ -38965, 10, -4 },
{ 40875, 10, -4 },
{ 30694, 10, -4 },
{ -18965, 10, -4 },
{ 14514, 10, -4 },
{ -3087, 10, -4 },
{ -48965, 10, -4 },
{ -33965, 10, -4 },
{ -48965, 10, -4 },
{ -33965, 10, -4 },
{ 48965, 10, -4 },
{ 4192, 10, -3 },
{ 38784, 10, -4 },
{ 21559, 10, -4 },
{ -3087, 10, -4 },
{ 6424, 10, -4 },
{ -18139, 10, -4 },
{ -25042, 10, -4 },
{ 28109, 10, -4 },
{ 20182, 10, -4 },
{ -32765, 10, -4 },
{ -32765, 10, -4 },
{ 40227, 10, -4 },
{ 36358, 10, -4 },
{ -24791, 10, -4 },
{ -17888, 10, -4 },
{ 10054, 10, -4 },
{ 17981, 10, -4 },
{ -5003, 10, -4 },
{ -48965, 10, -4 },
{ -55165, 10, -4 },
{ -48965, 10, -4 },
{ -28596, 10, -4 },
{ -30865, 10, -4 },
{ -39334, 10, -4 },
{ -48965, 10, -4 },
{ -55165, 10, -4 },
{ -48965, 10, -4 },
{ -39334, 10, -4 },
{ -30865, 10, -4 },
{ -28596, 10, -4 },
{ 45321, 10, -4 },
{ 53981, 10, -4 },
{ 52609, 10, -4 },
{ 48086, 10, -4 },
{ 42568, 10, -4 },
{ 35754, 10, -4 },
{ 3514, 10, -3 },
{ 438, 10, -2 },
{ 42428, 10, -4 },
{ 19037, 10, -4 },
{ 15895, 10, -4 },
{ 2408, 10, -3 },
{ -5003, 10, -4 },
{ 11439, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
22
},
aid2 {
13,
22,
13,
23,
23
}
}
}
}
}
},
charge 1,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 269, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B80000000000000000000000000000001600000000000
00000000000000018000001C00000000000828C102042F90170C1000A0001027640000802D1112
A00940001830008048000008001000000800028000200000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[3-[2-(diisopropylamino)ethyl]imidazol-3-ium-1-yl]eth
yl]-N-isopropyl-propan-2-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]-1-imidazol-3-iumyl
]ethyl]-N-propan-2-yl-2-propanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-i
um-1-yl]ethyl]-N-propan-2-ylpropan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl
]ethyl]-N-propan-2-ylpropan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[3-[2-[di(propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl
]ethyl]-N-propan-2-yl-propan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[3-[2-(diisopropylamino)ethyl]imidazol-1-ium-1-yl]ethyl-
diisopropyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H39N4/c1-16(2)22(17(3)4)13-11-20-9-10-21(15-20
)12-14-23(18(5)6)19(7)8/h9-10,15-19H,11-14H2,1-8H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LNJUUDZGQBNTKN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "323.31747226"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H39N4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 153, 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 "323.31747226"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}