PC-Compounds ::= {
{
id {
id cid 71571536
},
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,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
o,
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,
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,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40
},
aid2 {
13,
15,
17,
65,
29,
11,
12,
42,
12,
30,
15,
30,
21,
29,
56,
24,
38,
39,
10,
13,
14,
12,
15,
16,
17,
41,
18,
19,
22,
25,
26,
43,
44,
31,
32,
21,
45,
23,
24,
46,
47,
27,
28,
48,
29,
49,
50,
51,
52,
33,
53,
34,
54,
28,
55,
57,
58,
35,
59,
36,
60,
37,
61,
37,
62,
40,
63,
40,
64,
66,
67,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 16,
bottom 17,
below 41,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 69473, 10, -4 },
{ 25369, 10, -4 },
{ 91684, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 95256, 10, -4 },
{ 124146, 10, -4 },
{ 69473, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 75309, 10, -4 },
{ 72579, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 85309, 10, -4 },
{ 82364, 10, -4 },
{ 111254, 10, -4 },
{ 85471, 10, -4 },
{ 65901, 10, -4 },
{ 108148, 10, -4 },
{ 121039, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 78792, 10, -4 },
{ 69007, 10, -4 },
{ 98363, 10, -4 },
{ 4269, 10, -3 },
{ 90309, 10, -4 },
{ 90309, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 100309, 10, -4 },
{ 100309, 10, -4 },
{ 4269, 10, -3 },
{ 133931, 10, -4 },
{ 117467, 10, -4 },
{ 105309, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 86505, 10, -4 },
{ 111049, 10, -4 },
{ 105116, 10, -4 },
{ 59834, 10, -4 },
{ 108353, 10, -4 },
{ 114286, 10, -4 },
{ 121245, 10, -4 },
{ 127177, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 80718, 10, -4 },
{ 99397, 10, -4 },
{ 64867, 10, -4 },
{ 3732, 10, -3 },
{ 87209, 10, -4 },
{ 87209, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 103409, 10, -4 },
{ 103409, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 13521, 10, -3 },
{ 139998, 10, -4 },
{ 132652, 10, -4 },
{ 122082, 10, -4 },
{ 113327, 10, -4 },
{ 112853, 10, -4 },
{ 111509, 10, -4 }
},
y {
{ -3868, 10, -3 },
{ -5633, 10, -4 },
{ 17498, 10, -4 },
{ -10633, 10, -4 },
{ -25633, 10, -4 },
{ -40633, 10, -4 },
{ 55, 10, -3 },
{ 3319, 10, -3 },
{ -22585, 10, -4 },
{ -25633, 10, -4 },
{ -5633, 10, -4 },
{ -20633, 10, -4 },
{ -30633, 10, -4 },
{ -1308, 10, -3 },
{ -35633, 10, -4 },
{ 4367, 10, -4 },
{ -10633, 10, -4 },
{ -30633, 10, -4 },
{ -11018, 10, -4 },
{ 21622, 10, -4 },
{ -1513, 10, -4 },
{ -5637, 10, -4 },
{ 12117, 10, -4 },
{ 23684, 10, -4 },
{ 9367, 10, -4 },
{ 9367, 10, -4 },
{ 593, 10, -3 },
{ 3868, 10, -4 },
{ 10055, 10, -4 },
{ -35633, 10, -4 },
{ -21972, 10, -4 },
{ -39293, 10, -4 },
{ 19367, 10, -4 },
{ 19367, 10, -4 },
{ -21972, 10, -4 },
{ -39293, 10, -4 },
{ 24367, 10, -4 },
{ 35252, 10, -4 },
{ 40633, 10, -4 },
{ -30633, 10, -4 },
{ -2533, 10, -4 },
{ -7533, 10, -4 },
{ -15382, 10, -4 },
{ -15382, 10, -4 },
{ -15632, 10, -4 },
{ 27819, 10, -4 },
{ 22496, 10, -4 },
{ -6916, 10, -4 },
{ 592, 10, -3 },
{ 11243, 10, -4 },
{ 17488, 10, -4 },
{ 22811, 10, -4 },
{ 6267, 10, -4 },
{ 6267, 10, -4 },
{ 11824, 10, -4 },
{ -4065, 10, -4 },
{ 8483, 10, -4 },
{ -38733, 10, -4 },
{ -16603, 10, -4 },
{ -44662, 10, -4 },
{ 22467, 10, -4 },
{ 22467, 10, -4 },
{ -16603, 10, -4 },
{ -44662, 10, -4 },
{ -8733, 10, -4 },
{ 30567, 10, -4 },
{ 29185, 10, -4 },
{ 3653, 10, -3 },
{ 41318, 10, -4 },
{ 44773, 10, -4 },
{ 45247, 10, -4 },
{ 36492, 10, -4 },
{ -30633, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
9,
9,
10,
10,
11,
14,
14,
16,
16,
18,
18,
19,
21,
22,
25,
26,
27,
31,
32,
33,
34,
35,
36
},
aid2 {
13,
15,
12,
30,
15,
30,
10,
13,
12,
15,
4,
19,
22,
25,
26,
31,
32,
21,
27,
28,
33,
34,
28,
35,
36,
37,
37,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 772, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371F07FB0000000000000000000000000000001200000003C60
C100000000005801FC00001E00100800000C2CE19A0637F4D7C81640A802A77374008288293D22
A009D8A12C6CD88E3E3AC4FDDB8E7DA8EED71BD8E9E7BCD9F39E80000040000000000000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]
amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]a
mino]-6-phenyl-5-furo[2,3-d]pyrimidinyl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1
-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]a
mino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl
]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenyl-ethyl]
amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H33N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-2
4(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7
-4-8-14-23/h3-9,11-16,19,21,26,38H,10,17-18,20H2,1-2H3,(H,35,39)(H,33,34,36)/t
26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KPTUKIAZZFDEOC-AREMUKBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "535.25833993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H33N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCCC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)NC(CO)C4=CC
=CC=C4)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCCC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)N[C@H](CO)C
4=CC=CC=C4)C5=CC=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 104, 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 "535.25833993"
}
},
count {
heavy-atom 40,
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
}
}
}