PC-Compounds ::= {
{
id {
id cid 69667149
},
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
},
element {
cl,
cl,
o,
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,
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,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31
},
aid2 {
30,
32,
11,
12,
15,
18,
19,
26,
10,
13,
17,
21,
25,
24,
27,
51,
24,
25,
11,
14,
33,
16,
34,
13,
15,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
19,
20,
23,
21,
49,
22,
23,
24,
50,
52,
53,
54,
55,
28,
29,
30,
56,
31,
57,
32,
32,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 16,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 15,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 106418, 10, -4 },
{ 123853, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89561, 10, -4 },
{ 89446, 10, -4 },
{ 98622, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89561, 10, -4 },
{ 98622, 10, -4 },
{ 54641, 10, -4 },
{ 98047, 10, -4 },
{ 97932, 10, -4 },
{ 106765, 10, -4 },
{ 106534, 10, -4 },
{ 115367, 10, -4 },
{ 115251, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 84041, 10, -4 },
{ 103979, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 92527, 10, -4 },
{ 106837, 10, -4 },
{ 120772, 10, -4 }
},
y {
{ -50272, 10, -4 },
{ -40473, 10, -4 },
{ 20272, 10, -4 },
{ 10272, 10, -4 },
{ -9728, 10, -4 },
{ 40272, 10, -4 },
{ 10619, 10, -4 },
{ -20074, 10, -4 },
{ -4936, 10, -4 },
{ 35272, 10, -4 },
{ 25272, 10, -4 },
{ 25272, 10, -4 },
{ 35272, 10, -4 },
{ 40272, 10, -4 },
{ 20272, 10, -4 },
{ 20272, 10, -4 },
{ 50272, 10, -4 },
{ 5272, 10, -4 },
{ -4728, 10, -4 },
{ 10272, 10, -4 },
{ 5272, 10, -4 },
{ -4728, 10, -4 },
{ -9728, 10, -4 },
{ -10074, 10, -4 },
{ 548, 10, -3 },
{ -19728, 10, -4 },
{ -25174, 10, -4 },
{ -35173, 10, -4 },
{ -20274, 10, -4 },
{ -40273, 10, -4 },
{ -25374, 10, -4 },
{ -35373, 10, -4 },
{ 41472, 10, -4 },
{ 19072, 10, -4 },
{ 19072, 10, -4 },
{ 34196, 10, -4 },
{ 41098, 10, -4 },
{ 45642, 10, -4 },
{ 43372, 10, -4 },
{ 34903, 10, -4 },
{ 19196, 10, -4 },
{ 26098, 10, -4 },
{ 25642, 10, -4 },
{ 17172, 10, -4 },
{ 14903, 10, -4 },
{ 50272, 10, -4 },
{ 56472, 10, -4 },
{ 50272, 10, -4 },
{ 16472, 10, -4 },
{ -15928, 10, -4 },
{ -23112, 10, -4 },
{ 8601, 10, -4 },
{ -19728, 10, -4 },
{ -25928, 10, -4 },
{ -19728, 10, -4 },
{ -38211, 10, -4 },
{ -14074, 10, -4 },
{ -22336, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
11,
12,
18,
18,
19,
20,
21,
22,
22,
27,
27,
28,
29,
30,
31
},
aid2 {
21,
25,
24,
25,
14,
16,
15,
19,
20,
23,
21,
22,
23,
24,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 606, 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 7
},
{
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 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 '00000371E07BB0000600000000000000000000000000000000003C78
81000000000000B1F400001E02100000000C3EE19E2637F6F7C81400A003266364008288293127
A009DA603EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20404102020240044080820404
048008000000000000'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-(3,4-dichlorophenyl)-6-methoxy-7-[[(2R)-4,5,6-trimethylm
orpholin-2-yl]methoxy]quinazolin-4-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-(3,4-dichlorophenyl)-6-methoxy-7-[[(2R)-4,5,6-trimethyl-
2-morpholinyl]methoxy]-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3,4-dichlorophenyl)-6-methoxy-7-[[(2R)-4,
5,6-trimethylmorpholin-2-yl]methoxy]quinazolin-4-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-(3,4-dichlorophenyl)-6-methoxy-7-[[(2R)-4,5,6-trimethylm
orpholin-2-yl]methoxy]quinazolin-4-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-(3,4-dichlorophenyl)-6-methoxy-7-[[(2R)-4,5,6-trimethylm
orpholin-2-yl]methoxy]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3,4-dichlorophenyl)-[6-methoxy-7-[[(2R)-4,5,6-trimethylmo
rpholin-2-yl]methoxy]quinazolin-4-yl]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/C23H26Cl2N4O3/c1-13-14(2)32-16(10-29(13)3)11-31-2
2-9-20-17(8-21(22)30-4)23(27-12-26-20)28-15-5-6-18(24)19(25)7-15/h5-9,12-14,16
H,10-11H2,1-4H3,(H,26,27,28)/t13?,14?,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AKMHKNCWEXBULW-ZBCRRDGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "476.1381961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H26Cl2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(OC(CN1C)COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl)Cl)
OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(O[C@H](CN1C)COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)Cl
)Cl)OC)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 { 687, 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 "476.1381961"
}
},
count {
heavy-atom 32,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}