PC-Compounds ::= {
{
id {
id cid 69608318
},
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
},
element {
cl,
f,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
33,
34,
35,
37
},
aid2 {
19,
31,
12,
13,
16,
15,
16,
44,
11,
24,
45,
10,
55,
56,
24,
37,
35,
37,
16,
21,
38,
17,
18,
14,
39,
40,
19,
20,
26,
27,
22,
25,
19,
41,
20,
42,
43,
46,
47,
48,
23,
49,
28,
34,
30,
29,
50,
31,
51,
32,
52,
29,
53,
54,
35,
36,
33,
33,
57,
58,
36,
59,
60
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
triple,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 21,
bottom 16,
below 38,
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,
59,
60
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 83437, 10, -4 },
{ 79451, 10, -4 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 48059, 10, -4 },
{ 63301, 10, -4 },
{ 4579, 10, -3 },
{ 48059, 10, -4 },
{ 3959, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 9136, 10, -3 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 }
},
y {
{ -331, 10, -2 },
{ -781, 10, -2 },
{ -431, 10, -2 },
{ 519, 10, -2 },
{ 519, 10, -2 },
{ -31, 10, -2 },
{ 719, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 669, 10, -2 },
{ -131, 10, -2 },
{ -481, 10, -2 },
{ -331, 10, -2 },
{ -581, 10, -2 },
{ 419, 10, -2 },
{ 569, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 719, 10, -2 },
{ 369, 10, -2 },
{ 269, 10, -2 },
{ 19, 10, -2 },
{ 369, 10, -2 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ -731, 10, -2 },
{ -731, 10, -2 },
{ -781, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 19, 10, -2 },
{ 731, 10, -2 },
{ -49177, 10, -4 },
{ -42274, 10, -4 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -312, 10, -2 },
{ 55, 10, -1 },
{ 0, 10, 0 },
{ 66531, 10, -4 },
{ 75, 10, -1 },
{ 77269, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ 157, 10, -2 },
{ 238, 10, -2 },
{ 781, 10, -2 },
{ 688, 10, -2 },
{ -762, 10, -2 },
{ -843, 10, -2 },
{ 231, 10, -2 },
{ -12, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
13,
13,
14,
14,
15,
15,
17,
18,
22,
23,
24,
25,
26,
27,
28,
30,
31,
32
},
aid2 {
24,
37,
35,
37,
7,
17,
18,
19,
20,
26,
27,
22,
25,
19,
20,
23,
28,
30,
29,
31,
32,
29,
35,
33,
33
}
}
}
}
}
},
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 { 806, 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 3
},
{
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 9
},
{
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 '00000371E07BB1000400000000000000000000000000000000003C60
C100000000000001D400001F02100000000C2EE19A2E3FF696C81400E812377774088288293127
E009D8A1AE6F988C6EE3C5FBDB963C28ECD413C8E827B0C0200E00400040020008000080008004
001000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)metho
xy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide"
},
{
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 "(2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)metho
xy]anilino]-5-pyrimidinyl]ethynyl]phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluo
rophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)metho
xy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-N-[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)
methoxy]phenyl]amino]pyrimidin-5-yl]ethynyl]phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-an
ilino]pyrimidin-5-yl]ethynyl]phenyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H23ClFN5O2/c1-18(31)28(36)35-23-7-3-4-19(13-23
)8-9-21-15-32-17-33-27(21)34-24-10-11-26(25(29)14-24)37-16-20-5-2-6-22(30)12-2
0/h2-7,10-15,17-18H,16,31H2,1H3,(H,35,36)(H,32,33,34)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FUBNHOXJWUKOQC-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 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 "515.1524308"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H23ClFN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC
(=CC=C4)F)Cl)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)NC1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OC
C4=CC(=CC=C4)F)Cl)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 { 102, 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 "515.1524308"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}