PC-Compounds ::= {
{
id {
id cid 67559064
},
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
},
element {
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
9,
11,
15,
8,
11,
11,
13,
9,
34,
35,
6,
7,
8,
23,
7,
24,
25,
26,
27,
10,
12,
14,
13,
28,
16,
29,
30,
17,
31,
32,
33,
18,
19,
36,
37,
38,
39,
40,
41,
20,
42,
21,
43,
22,
44,
22,
45,
46
},
order {
single,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 4,
bottom 12,
below 14,
parity any,
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
},
conformers {
{
x {
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 4366, 10, -3 },
{ 55981, 10, -4 },
{ 3366, 10, -3 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 28395, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 4732, 10, -3 },
{ 4841, 10, -3 },
{ 4841, 10, -3 },
{ 3903, 10, -3 },
{ 3056, 10, -3 },
{ 28291, 10, -4 },
{ 3, 10, 0 },
{ 24631, 10, -4 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 4403, 10, -3 },
{ 67741, 10, -4 },
{ 7001, 10, -3 },
{ 61541, 10, -4 },
{ 64641, 10, -4 },
{ 50611, 10, -4 },
{ 78671, 10, -4 },
{ 64641, 10, -4 },
{ 78671, 10, -4 }
},
y {
{ -817, 10, -3 },
{ 683, 10, -3 },
{ 683, 10, -3 },
{ -1817, 10, -3 },
{ 2183, 10, -3 },
{ 3049, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ -1317, 10, -3 },
{ 2183, 10, -3 },
{ 183, 10, -3 },
{ -2183, 10, -3 },
{ 1683, 10, -3 },
{ -451, 10, -3 },
{ -1317, 10, -3 },
{ -3049, 10, -3 },
{ 2183, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ 15841, 10, -4 },
{ 34476, 10, -4 },
{ 34476, 10, -4 },
{ 23951, 10, -4 },
{ 15724, 10, -4 },
{ 2803, 10, -3 },
{ -25815, 10, -4 },
{ -17845, 10, -4 },
{ -141, 10, -3 },
{ 86, 10, -3 },
{ -761, 10, -3 },
{ -2437, 10, -3 },
{ -1507, 10, -3 },
{ -2739, 10, -3 },
{ -3586, 10, -3 },
{ -3359, 10, -3 },
{ 16461, 10, -4 },
{ 2493, 10, -3 },
{ 272, 10, -2 },
{ -197, 10, -3 },
{ -2627, 10, -3 },
{ -1007, 10, -3 },
{ -3437, 10, -3 },
{ -2627, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
8,
9,
10,
15,
15,
18,
19,
20,
21
},
aid2 {
8,
11,
11,
13,
10,
4,
13,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 364, 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 4
},
{
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 1
},
{
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 5
},
{
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 '00000371E07B80000000000000000000000018000000000000003C40
0000000000000001C000001C00100000000D0881160033D097481000A001246264008280292102
A0099820306498882822C0D9D1842408689002C8C8271080000C00000000000000000000000000
000000000000000000'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 "N2'-(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-N2
'-phenyl-butane-2,2-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N2'-(4-cyclopropyl-6-methyl-2-pyrimidinyl)-N2
'-phenylbutane-2,2-diamine"
},
{
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 "2-N'-(4-cyclopropyl-6-methylpyrimidin-2-yl)-2-
N'-phenylbutane-2,2-diamine"
},
{
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 "2-N'-(4-cyclopropyl-6-methylpyrimidin-2-yl)-2-N
'-phenylbutane-2,2-diamine"
},
{
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 "N2'-(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-N2
'-phenyl-butane-2,2-diamine"
},
{
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 "(1-amino-1-methyl-propyl)-(4-cyclopropyl-6-methyl-pyrimidi
n-2-yl)-phenyl-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/C18H24N4/c1-4-18(3,19)22(15-8-6-5-7-9-15)17-20-13
(2)12-16(21-17)14-10-11-14/h5-9,12,14H,4,10-11,19H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MEBILRNNRKKEMD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "296.20009678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H24N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.4"
},
{
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)(N)N(C1=CC=CC=C1)C2=NC(=CC(=N2)C3CC3)C"
},
{
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)(N)N(C1=CC=CC=C1)C2=NC(=CC(=N2)C3CC3)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 { 55, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.20009678"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}