PC-Compounds ::= {
{
id {
id cid 57119353
},
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
},
element {
cl,
o,
o,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
30,
23,
31,
24,
32,
11,
13,
14,
9,
15,
40,
15,
21,
19,
21,
9,
10,
33,
34,
12,
35,
11,
36,
37,
38,
39,
41,
42,
43,
17,
44,
45,
18,
46,
47,
16,
19,
20,
48,
49,
50,
51,
52,
53,
22,
23,
54,
25,
24,
55,
24,
26,
27,
28,
56,
29,
57,
30,
58,
30,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 8,
bottom 12,
below 35,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 72641, 10, -4 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 75195, 10, -4 },
{ 79181, 10, -4 },
{ 58611, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 83856, 10, -4 },
{ 87841, 10, -4 },
{ 102607, 10, -4 },
{ 94636, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ 475, 10, -2 },
{ 12259, 10, -4 },
{ 32742, 10, -4 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 12153, 10, -4 },
{ 275, 10, -2 },
{ 32847, 10, -4 },
{ 17292, 10, -4 },
{ 27708, 10, -4 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 17225, 10, -4 },
{ 42741, 10, -4 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 37, 10, -2 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -6, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 },
{ -37869, 10, -4 },
{ -356, 10, -2 },
{ -27131, 10, -4 },
{ 5954, 10, -4 },
{ 39046, 10, -4 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 22606, 10, -4 },
{ 20304, 10, -4 },
{ 11844, 10, -4 },
{ 42718, 10, -4 },
{ 48941, 10, -4 },
{ 42765, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
15,
16,
16,
19,
20,
22,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
15,
21,
19,
21,
12,
16,
19,
20,
22,
23,
24,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 1
},
{
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 11
},
{
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 '00000371F07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127
A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N
1-diethyl-pentane-1,4-diamine"
},
{
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 "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-N1,N1
-diethylpentane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-y
l]-1-N,1-N-diethylpentane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N,
1-N-diethylpentane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N
1-diethyl-pentane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino
]pentyl-diethyl-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/C25H33ClN4O2/c1-6-30(7-2)14-8-9-17(3)27-25-20-15-
22(31-4)23(32-5)16-21(20)28-24(29-25)18-10-12-19(26)13-11-18/h10-13,15-17H,6-9
,14H2,1-5H3,(H,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PSHKWCVSBMCBSQ-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 { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.2292040"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H33ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl"
},
{
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 { 595, 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 "456.2292040"
}
},
count {
heavy-atom 32,
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
}
}
}