PC-Compounds ::= {
{
id {
id cid 68582359
},
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
},
element {
o,
o,
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,
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,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
25,
31,
32,
10,
16,
43,
11,
17,
16,
21,
17,
45,
46,
17,
47,
48,
19,
21,
25,
26,
52,
11,
12,
33,
13,
34,
14,
35,
36,
15,
37,
38,
15,
39,
40,
41,
42,
18,
19,
20,
22,
23,
44,
25,
24,
49,
24,
50,
51,
27,
28,
29,
53,
30,
54,
31,
55,
31,
56,
57,
58,
59
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 12,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 13,
below 34,
parity clockwise,
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
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 67966, 10, -4 },
{ 59996, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 41291, 10, -4 },
{ 29132, 10, -4 },
{ 38, 10, -1 },
{ 32631, 10, -4 },
{ 55321, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 104822, 10, -4 },
{ 98622, 10, -4 },
{ 92422, 10, -4 }
},
y {
{ 106, 10, -2 },
{ 456, 10, -2 },
{ -144, 10, -2 },
{ -344, 10, -2 },
{ 6, 10, -2 },
{ -494, 10, -2 },
{ -494, 10, -2 },
{ 156, 10, -2 },
{ 256, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -144, 10, -2 },
{ -344, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -44, 10, -2 },
{ -444, 10, -2 },
{ 6, 10, -2 },
{ 106, 10, -2 },
{ -4747, 10, -4 },
{ 106, 10, -2 },
{ 15947, 10, -4 },
{ 392, 10, -4 },
{ 10808, 10, -4 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ 456, 10, -2 },
{ 306, 10, -2 },
{ 406, 10, -2 },
{ 556, 10, -2 },
{ -132, 10, -2 },
{ -356, 10, -2 },
{ -9651, 10, -4 },
{ -9651, 10, -4 },
{ -3915, 10, -3 },
{ -3915, 10, -3 },
{ -20477, 10, -4 },
{ -13574, 10, -4 },
{ -35226, 10, -4 },
{ -28323, 10, -4 },
{ -175, 10, -2 },
{ -10946, 10, -4 },
{ -556, 10, -2 },
{ -463, 10, -2 },
{ -556, 10, -2 },
{ -463, 10, -2 },
{ 22146, 10, -4 },
{ -2729, 10, -4 },
{ 13929, 10, -4 },
{ 287, 10, -2 },
{ 437, 10, -2 },
{ 194, 10, -2 },
{ 518, 10, -2 },
{ 275, 10, -2 },
{ 556, 10, -2 },
{ 618, 10, -2 },
{ 556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
10,
11,
16,
18,
18,
19,
20,
22,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
16,
21,
19,
21,
3,
4,
18,
19,
20,
22,
23,
24,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 648, 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 6
},
{
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 4
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C2CC19F0633F6F6C81400A803277274008288292322
A00998A0BE6C988C6EA2C4F9FB9434286CD413C8E827B0C0000E00400000000200000080000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-guanidinocyclohexyl]amino]-N-(4-methoxypheny
l)quinazoline-2-carboxamide"
},
{
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 "4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N
-(4-methoxyphenyl)-2-quinazolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-(diaminomethylideneamino)cyclo
hexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N
-(4-methoxyphenyl)quinazoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[bis(azanyl)methylideneamino]cyclohexyl]amin
o]-N-(4-methoxyphenyl)quinazoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-guanidinocyclohexyl]amino]-N-(4-methoxypheny
l)quinazoline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H27N7O2/c1-32-15-12-10-14(11-13-15)26-22(31)21
-27-17-7-3-2-6-16(17)20(30-21)28-18-8-4-5-9-19(18)29-23(24)25/h2-3,6-7,10-13,1
8-19H,4-5,8-9H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DLHYTZXQQZWBAE-RBUKOAKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "433.22262313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H27N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C(=N2)NC4CCCCC4N=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C(=N2)N[C@H]4CCCC[C@H]
4N=C(N)N"
},
{
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 { 141, 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 "433.22262313"
}
},
count {
heavy-atom 32,
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
}
}
}