PC-Compounds ::= {
{
id {
id cid 68219126
},
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 {
s,
o,
o,
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,
c,
c,
b,
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,
1,
1,
2,
2,
3,
3,
4,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
34,
34,
35
},
aid2 {
5,
6,
8,
20,
36,
49,
36,
50,
16,
15,
16,
45,
17,
51,
30,
31,
61,
33,
35,
12,
13,
14,
37,
13,
38,
39,
40,
41,
15,
42,
43,
36,
44,
17,
18,
46,
19,
47,
48,
21,
22,
23,
24,
25,
52,
26,
53,
28,
54,
29,
55,
27,
56,
27,
57,
58,
30,
59,
30,
60,
32,
33,
34,
62,
63,
35,
64,
65
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 7,
top 14,
bottom 36,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 18,
bottom 16,
below 46,
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,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6063, 10, -3 },
{ 65467, 10, -4 },
{ 60718, 10, -4 },
{ 48564, 10, -4 },
{ 43815, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -183, 10, -3 },
{ 3817, 10, -3 },
{ 5317, 10, -3 },
{ 2817, 10, -3 },
{ -183, 10, -3 },
{ -183, 10, -3 },
{ 2817, 10, -3 },
{ 817, 10, -3 },
{ -4183, 10, -3 },
{ -6183, 10, -3 },
{ 5317, 10, -3 },
{ 6183, 10, -3 },
{ 6183, 10, -3 },
{ 4317, 10, -3 },
{ 3817, 10, -3 },
{ 2317, 10, -3 },
{ 1317, 10, -3 },
{ 817, 10, -3 },
{ 1317, 10, -3 },
{ -1183, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ -1683, 10, -3 },
{ -1683, 10, -3 },
{ 2817, 10, -3 },
{ 1317, 10, -3 },
{ 2317, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ -3183, 10, -3 },
{ -4683, 10, -3 },
{ -4183, 10, -3 },
{ -5683, 10, -3 },
{ -4683, 10, -3 },
{ -5683, 10, -3 },
{ 4317, 10, -3 },
{ 51565, 10, -4 },
{ 5971, 10, -3 },
{ 67936, 10, -4 },
{ 67936, 10, -4 },
{ 5971, 10, -3 },
{ 37344, 10, -4 },
{ 44246, 10, -4 },
{ 3507, 10, -3 },
{ 2507, 10, -3 },
{ 697, 10, -3 },
{ 342, 10, -3 },
{ 342, 10, -3 },
{ 4127, 10, -3 },
{ 5627, 10, -3 },
{ 1127, 10, -3 },
{ 2627, 10, -3 },
{ 197, 10, -3 },
{ -1373, 10, -3 },
{ -1373, 10, -3 },
{ 3437, 10, -3 },
{ 1007, 10, -3 },
{ 2627, 10, -3 },
{ -2993, 10, -3 },
{ -2993, 10, -3 },
{ -4493, 10, -3 },
{ -3563, 10, -3 },
{ -5993, 10, -3 },
{ -4373, 10, -3 },
{ -5993, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
15,
17,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
28,
29,
31,
31,
32,
34
},
aid2 {
33,
35,
7,
8,
21,
22,
23,
24,
25,
26,
28,
29,
27,
27,
30,
30,
32,
33,
34,
35
}
}
}
}
}
},
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 { 793, 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 8
},
{
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 5
},
{
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 12
},
{
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 '00000371E27BB8004000000000000000000018000000000000003C60
8000000000000001D000281E04104800000D28C1DA043CC192C81002A80235775470C280303112
2008D8B9B874980860F2C09191942008609600C8C8071888808E00040000000000000008000000
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 "[(1R)-2-cyclopropyl-1-[[(2S)-3-phenyl-2-[[4-(3-pyridylamin
o)phenyl]sulfonylamino]propanoyl]amino]ethyl]boronic acid"
},
{
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 "[(1R)-2-cyclopropyl-1-[[(2S)-1-oxo-3-phenyl-2-[[4-(3-pyrid
inylamino)phenyl]sulfonylamino]propyl]amino]ethyl]boronic acid"
},
{
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 "[(1R)-2-cyclopropyl-1-[[(2S)-3-phenyl-2-[[4-
(pyridin-3-ylamino)phenyl]sulfonylamino]propanoyl]amino]ethyl]boronic acid"
},
{
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 "[(1R)-2-cyclopropyl-1-[[(2S)-3-phenyl-2-[[4-(pyridin-3-yla
mino)phenyl]sulfonylamino]propanoyl]amino]ethyl]boronic acid"
},
{
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 "[(1R)-2-cyclopropyl-1-[[(2S)-3-phenyl-2-[[4-(pyridin-3-yla
mino)phenyl]sulfonylamino]propanoyl]amino]ethyl]boronic acid"
},
{
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 "[(1R)-2-cyclopropyl-1-[[(2S)-3-phenyl-2-[[4-(3-pyridylamin
o)phenyl]sulfonylamino]propanoyl]amino]ethyl]boronic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H29BN4O5S/c31-25(29-24(26(32)33)16-19-8-9-19)2
3(15-18-5-2-1-3-6-18)30-36(34,35)22-12-10-20(11-13-22)28-21-7-4-14-27-17-21/h1
-7,10-14,17,19,23-24,28,30,32-33H,8-9,15-16H2,(H,29,31)/t23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BHYCMWKDDZGHBI-ZEQRLZLVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.1951714"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29BN4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "B(C(CC1CC1)NC(=O)C(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)NC4
=CN=CC=C4)(O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "B([C@H](CC1CC1)NC(=O)[C@H](CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(
C=C3)NC4=CN=CC=C4)(O)O"
},
{
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 { 149, 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 "508.1951714"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}