PC-Compounds ::= {
{
id {
id cid 9939892
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47
},
aid2 {
3,
4,
14,
20,
30,
37,
27,
36,
38,
41,
48,
93,
48,
15,
21,
24,
38,
39,
83,
41,
46,
87,
14,
15,
16,
17,
49,
50,
51,
52,
18,
53,
54,
19,
55,
56,
22,
57,
58,
23,
59,
60,
21,
25,
26,
28,
61,
62,
29,
63,
64,
31,
32,
27,
65,
30,
66,
30,
67,
68,
69,
70,
71,
72,
33,
73,
34,
74,
35,
75,
35,
76,
77,
38,
78,
79,
80,
81,
82,
40,
41,
84,
42,
43,
44,
85,
45,
86,
47,
88,
47,
89,
48,
90,
91,
92
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 39,
above 11,
top 41,
bottom 40,
below 84,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
{ 53602, 10, -4 },
{ 88061, 10, -4 },
{ 51377, 10, -4 },
{ 59837, 10, -4 },
{ 88061, 10, -4 },
{ 105343, 10, -4 },
{ 113984, 10, -4 },
{ 148586, 10, -4 },
{ 139868, 10, -4 },
{ 53602, 10, -4 },
{ 96625, 10, -4 },
{ 122587, 10, -4 },
{ 39514, 10, -4 },
{ 43853, 10, -4 },
{ 43853, 10, -4 },
{ 30504, 10, -4 },
{ 30504, 10, -4 },
{ 29757, 10, -4 },
{ 29757, 10, -4 },
{ 6142, 10, -3 },
{ 6142, 10, -3 },
{ 20747, 10, -4 },
{ 20747, 10, -4 },
{ 55827, 10, -4 },
{ 7036, 10, -3 },
{ 7036, 10, -3 },
{ 7942, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7942, 10, -3 },
{ 48497, 10, -4 },
{ 65383, 10, -4 },
{ 50722, 10, -4 },
{ 67608, 10, -4 },
{ 60278, 10, -4 },
{ 88023, 10, -4 },
{ 96741, 10, -4 },
{ 96664, 10, -4 },
{ 105266, 10, -4 },
{ 105228, 10, -4 },
{ 113946, 10, -4 },
{ 96548, 10, -4 },
{ 113869, 10, -4 },
{ 9651, 10, -3 },
{ 11383, 10, -3 },
{ 131266, 10, -4 },
{ 105151, 10, -4 },
{ 139907, 10, -4 },
{ 43853, 10, -4 },
{ 37808, 10, -4 },
{ 37808, 10, -4 },
{ 43853, 10, -4 },
{ 24335, 10, -4 },
{ 28825, 10, -4 },
{ 28825, 10, -4 },
{ 24335, 10, -4 },
{ 35926, 10, -4 },
{ 31436, 10, -4 },
{ 31436, 10, -4 },
{ 35926, 10, -4 },
{ 14578, 10, -4 },
{ 19068, 10, -4 },
{ 19068, 10, -4 },
{ 14578, 10, -4 },
{ 70288, 10, -4 },
{ 70288, 10, -4 },
{ 26183, 10, -4 },
{ 19537, 10, -4 },
{ 13817, 10, -4 },
{ 13817, 10, -4 },
{ 19537, 10, -4 },
{ 26183, 10, -4 },
{ 42572, 10, -4 },
{ 69928, 10, -4 },
{ 46177, 10, -4 },
{ 73533, 10, -4 },
{ 61657, 10, -4 },
{ 8588, 10, -3 },
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{ 9982, 10, -3 },
{ 102122, 10, -4 },
{ 93662, 10, -4 },
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{ 11925, 10, -3 },
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{ 91128, 10, -4 },
{ 119187, 10, -4 },
{ 127299, 10, -4 },
{ 13527, 10, -3 },
{ 105127, 10, -4 },
{ 153944, 10, -4 }
},
y {
{ -3678, 10, -4 },
{ -25154, 10, -4 },
{ 6072, 10, -4 },
{ 4141, 10, -4 },
{ -4671, 10, -4 },
{ 5396, 10, -4 },
{ 10429, 10, -4 },
{ 20562, 10, -4 },
{ 35529, 10, -4 },
{ -26147, 10, -4 },
{ 20362, 10, -4 },
{ 25462, 10, -4 },
{ -14912, 10, -4 },
{ -5903, 10, -4 },
{ -23922, 10, -4 },
{ -10574, 10, -4 },
{ -19251, 10, -4 },
{ -602, 10, -4 },
{ -29223, 10, -4 },
{ -9913, 10, -4 },
{ -19912, 10, -4 },
{ 3737, 10, -4 },
{ -33562, 10, -4 },
{ -35897, 10, -4 },
{ -4566, 10, -4 },
{ -25259, 10, -4 },
{ -9704, 10, -4 },
{ 13709, 10, -4 },
{ -43534, 10, -4 },
{ -20121, 10, -4 },
{ -42698, 10, -4 },
{ -38844, 10, -4 },
{ -52448, 10, -4 },
{ -48594, 10, -4 },
{ -55395, 10, -4 },
{ 5329, 10, -4 },
{ -20188, 10, -4 },
{ 10362, 10, -4 },
{ 25396, 10, -4 },
{ 35395, 10, -4 },
{ 20429, 10, -4 },
{ 40362, 10, -4 },
{ 40429, 10, -4 },
{ 50362, 10, -4 },
{ 50429, 10, -4 },
{ 20496, 10, -4 },
{ 55395, 10, -4 },
{ 25529, 10, -4 },
{ 297, 10, -4 },
{ -4523, 10, -4 },
{ -25302, 10, -4 },
{ -30122, 10, -4 },
{ -9956, 10, -4 },
{ -16542, 10, -4 },
{ -13283, 10, -4 },
{ -19869, 10, -4 },
{ -1219, 10, -4 },
{ 5367, 10, -4 },
{ -35192, 10, -4 },
{ -28606, 10, -4 },
{ 4354, 10, -4 },
{ -2231, 10, -4 },
{ -27594, 10, -4 },
{ -3418, 10, -3 },
{ 1634, 10, -4 },
{ -31459, 10, -4 },
{ 14172, 10, -4 },
{ 19892, 10, -4 },
{ 13246, 10, -4 },
{ -43071, 10, -4 },
{ -49717, 10, -4 },
{ -43998, 10, -4 },
{ -40871, 10, -4 },
{ -34627, 10, -4 },
{ -56665, 10, -4 },
{ -50421, 10, -4 },
{ -6144, 10, -3 },
{ 11147, 10, -4 },
{ 4229, 10, -4 },
{ -25569, 10, -4 },
{ -17108, 10, -4 },
{ -14806, 10, -4 },
{ 23441, 10, -4 },
{ 28475, 10, -4 },
{ 37241, 10, -4 },
{ 3735, 10, -3 },
{ 31662, 10, -4 },
{ 53441, 10, -4 },
{ 53549, 10, -4 },
{ 15731, 10, -4 },
{ 15762, 10, -4 },
{ 61595, 10, -4 },
{ 23683, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
24,
24,
25,
26,
27,
31,
32,
33,
34,
39,
40,
40,
42,
43,
44,
45
},
aid2 {
21,
25,
26,
31,
32,
27,
30,
30,
33,
34,
35,
35,
11,
42,
43,
44,
45,
47,
47
}
}
}
}
}
},
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 { 114, 10, 1 }
},
{
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 9
},
{
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 3
},
{
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 16
},
{
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 '00000371F07F38006000000000000000000000000000000000003060
C0000580000000015000001E04100800000E2CE5D806B2CF83C0060A880225D25872C20800212A
1008889FCE6C880E6672E4B5BF97382CE4D611F8E807B8C8808F00480004200021000090000840
004200000000000000'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 "2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-
phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenyl-a
cetyl]amino]acetic acid"
},
{
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 "2-[[(2R)-2-[[2-[[3,3-dibutyl-7-(methylthio)-1,1-dioxo-5-ph
enyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]-1-oxoethyl]amino]-1-oxo-2
-phenylethyl]amino]acetic acid"
},
{
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 "2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-d
ioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acet
yl]amino]-2-phenylacetyl]amino]acetic acid"
},
{
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 "2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-
phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylac
etyl]amino]acetic acid"
},
{
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 "2-[[(2R)-2-[2-[[3,3-dibutyl-7-methylsulfanyl-1,1-bis(oxida
nylidene)-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]ethanoylamin
o]-2-phenyl-ethanoyl]amino]ethanoic acid"
},
{
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 "2-[[(2R)-2-[[2-[[3,3-dibutyl-1,1-diketo-7-(methylthio)-5-p
henyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenyl-ac
etyl]amino]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12
-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-1
0-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,3
7,43)(H,38,40)(H,41,42)/t34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XFLQIRAKKLNXRQ-UUWRZZSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 71, 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 "695.26989313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H45N3O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "695.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C
(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=
C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC"
},
{
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 { 176, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "695.26989313"
}
},
count {
heavy-atom 48,
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
}
}
}