PC-Compounds ::= {
{
id {
id cid 11625818
},
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
},
element {
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31
},
aid2 {
20,
13,
11,
13,
17,
10,
18,
35,
11,
15,
18,
31,
19,
30,
44,
24,
30,
24,
31,
11,
12,
32,
16,
33,
34,
14,
15,
20,
21,
36,
37,
38,
22,
23,
19,
24,
25,
26,
39,
27,
40,
28,
41,
26,
42,
43,
29,
45,
29,
46,
47,
48,
49
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 12,
bottom 11,
below 32,
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
},
conformers {
{
x {
{ 29176, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 65271, 10, -4 },
{ 79209, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 69322, 10, -4 },
{ 89962, 10, -4 },
{ 6935, 10, -3 },
{ 68656, 10, -4 },
{ 76626, 10, -4 },
{ 58612, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 59204, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 66222, 10, -4 },
{ 95331, 10, -4 }
},
y {
{ -3322, 10, -3 },
{ -32874, 10, -4 },
{ -17874, 10, -4 },
{ 7126, 10, -4 },
{ -2874, 10, -4 },
{ 7126, 10, -4 },
{ 28796, 10, -4 },
{ 36844, 10, -4 },
{ 22126, 10, -4 },
{ -2874, 10, -4 },
{ -7874, 10, -4 },
{ -7874, 10, -4 },
{ -22874, 10, -4 },
{ -17874, 10, -4 },
{ -7874, 10, -4 },
{ -2874, 10, -4 },
{ -22874, 10, -4 },
{ 12126, 10, -4 },
{ 22126, 10, -4 },
{ -23221, 10, -4 },
{ -2528, 10, -4 },
{ -17874, 10, -4 },
{ -32874, 10, -4 },
{ 27126, 10, -4 },
{ -18082, 10, -4 },
{ -7666, 10, -4 },
{ -22874, 10, -4 },
{ -37874, 10, -4 },
{ -32874, 10, -4 },
{ 37874, 10, -4 },
{ 12126, 10, -4 },
{ 226, 10, -4 },
{ -12624, 10, -4 },
{ -12624, 10, -4 },
{ 10226, 10, -4 },
{ -8244, 10, -4 },
{ 226, 10, -4 },
{ 2495, 10, -4 },
{ 3672, 10, -4 },
{ -11674, 10, -4 },
{ -35974, 10, -4 },
{ -21203, 10, -4 },
{ -4546, 10, -4 },
{ 27518, 10, -4 },
{ -19774, 10, -4 },
{ -44074, 10, -4 },
{ -35974, 10, -4 },
{ 43244, 10, -4 },
{ 9026, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
13,
14,
14,
15,
17,
17,
18,
19,
20,
21,
22,
23,
25,
27,
28
},
aid2 {
11,
13,
11,
15,
18,
31,
19,
30,
24,
30,
24,
31,
4,
14,
15,
20,
21,
22,
23,
19,
24,
25,
26,
27,
28,
26,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 685, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BA1000000000000000000000000000001600000003C60
8100000000005881FC00001F00100000000C28C19F0C37F0BFC99000A8032773740082802DB512
A009D9A13874D888683AC0DDD1942588689402C8C9671888008E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]qui
nazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-4-
quinazolinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylam
ino)propyl]quinazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]qui
nazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoranyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]
quinazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]qui
nazolin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-
27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H
3,(H2,24,25,26,27,28)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IFSDAJWBUCMOAH-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.15568639"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H18FN7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC
=N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5
=C4NC=N5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 992, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.15568639"
}
},
count {
heavy-atom 31,
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 112
}
}
}