PC-Compounds ::= {
{
id {
id cid 441243
},
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,
94,
95,
96,
97,
98,
99
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
40,
41,
42,
42,
43,
43,
44,
44,
45,
46,
46,
47,
47,
48,
48,
49
},
aid2 {
22,
23,
72,
31,
39,
40,
15,
18,
21,
22,
25,
69,
24,
31,
73,
32,
40,
90,
39,
92,
93,
41,
43,
13,
14,
16,
50,
15,
17,
51,
18,
52,
53,
54,
55,
19,
56,
57,
20,
58,
59,
22,
60,
20,
61,
62,
63,
64,
23,
65,
66,
24,
67,
26,
68,
27,
28,
29,
30,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
33,
34,
32,
35,
83,
36,
84,
37,
85,
39,
86,
87,
38,
88,
38,
89,
91,
41,
42,
44,
94,
45,
46,
45,
95,
47,
48,
96,
49,
97,
49,
98,
99
},
order {
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 17,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 14,
bottom 22,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 24,
bottom 21,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 26,
bottom 23,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 35,
bottom 31,
below 83,
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,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 84962, 10, -4 },
{ 94962, 10, -4 },
{ 107282, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 124603, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55386, 10, -4 },
{ 55386, 10, -4 },
{ 67966, 10, -4 },
{ 59996, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 50427, 10, -4 },
{ 42445, 10, -4 },
{ 42445, 10, -4 },
{ 50427, 10, -4 },
{ 7801, 10, -3 },
{ 3523, 10, -3 },
{ 31212, 10, -4 },
{ 31212, 10, -4 },
{ 3523, 10, -3 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 75932, 10, -4 },
{ 95331, 10, -4 },
{ 75932, 10, -4 },
{ 102607, 10, -4 },
{ 94637, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 90331, 10, -4 },
{ 81862, 10, -4 },
{ 79592, 10, -4 },
{ 89592, 10, -4 },
{ 98062, 10, -4 },
{ 100331, 10, -4 },
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{ 129972, 10, -4 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 129972, 10, -4 },
{ 98622, 10, -4 },
{ 103991, 10, -4 },
{ 6069, 10, -3 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 2627, 10, -3 },
{ -373, 10, -3 },
{ -1373, 10, -3 },
{ -4873, 10, -3 },
{ -1873, 10, -3 },
{ 1627, 10, -3 },
{ 4127, 10, -3 },
{ -1373, 10, -3 },
{ -3373, 10, -3 },
{ -4873, 10, -3 },
{ -2873, 10, -3 },
{ 2627, 10, -3 },
{ 1627, 10, -3 },
{ 3127, 10, -3 },
{ 1127, 10, -3 },
{ 31616, 10, -4 },
{ 10923, 10, -4 },
{ 2627, 10, -3 },
{ 26478, 10, -4 },
{ 16062, 10, -4 },
{ 1127, 10, -3 },
{ 3127, 10, -3 },
{ 127, 10, -3 },
{ -373, 10, -3 },
{ 4627, 10, -3 },
{ 127, 10, -3 },
{ 5127, 10, -3 },
{ 5493, 10, -3 },
{ 3761, 10, -3 },
{ -373, 10, -3 },
{ -1873, 10, -3 },
{ -2873, 10, -3 },
{ 127, 10, -3 },
{ -1373, 10, -3 },
{ -3373, 10, -3 },
{ -373, 10, -3 },
{ -1873, 10, -3 },
{ -1373, 10, -3 },
{ -4373, 10, -3 },
{ -2873, 10, -3 },
{ -3373, 10, -3 },
{ -4373, 10, -3 },
{ -3373, 10, -3 },
{ -4873, 10, -3 },
{ -4373, 10, -3 },
{ -28384, 10, -4 },
{ -49077, 10, -4 },
{ -33522, 10, -4 },
{ -43938, 10, -4 },
{ 3477, 10, -3 },
{ 777, 10, -3 },
{ 36019, 10, -4 },
{ 36019, 10, -4 },
{ 652, 10, -3 },
{ 652, 10, -3 },
{ 36314, 10, -4 },
{ 36407, 10, -4 },
{ 6133, 10, -4 },
{ 6225, 10, -4 },
{ 2317, 10, -3 },
{ 32315, 10, -4 },
{ 25417, 10, -4 },
{ 17123, 10, -4 },
{ 10225, 10, -4 },
{ 10193, 10, -4 },
{ 17096, 10, -4 },
{ 437, 10, -3 },
{ -683, 10, -3 },
{ 4437, 10, -3 },
{ 6019, 10, -4 },
{ 6019, 10, -4 },
{ -63, 10, -3 },
{ -1683, 10, -3 },
{ 459, 10, -2 },
{ 5437, 10, -3 },
{ 56639, 10, -4 },
{ 5803, 10, -3 },
{ 603, 10, -2 },
{ 5183, 10, -3 },
{ 3451, 10, -3 },
{ 3224, 10, -3 },
{ 4071, 10, -3 },
{ -2563, 10, -3 },
{ 747, 10, -3 },
{ -1683, 10, -3 },
{ -34807, 10, -4 },
{ -27904, 10, -4 },
{ -63, 10, -3 },
{ -2493, 10, -3 },
{ -3993, 10, -3 },
{ -1683, 10, -3 },
{ -5493, 10, -3 },
{ -4563, 10, -3 },
{ -4683, 10, -3 },
{ -5493, 10, -3 },
{ -22184, 10, -4 },
{ -55276, 10, -4 },
{ -30401, 10, -4 },
{ -47059, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
18,
23,
24,
30,
30,
32,
33,
34,
36,
37,
41,
42,
43,
43,
44,
45,
46,
47,
48
},
aid2 {
41,
43,
50,
51,
22,
2,
8,
33,
34,
9,
36,
37,
38,
38,
42,
44,
45,
46,
45,
47,
48,
49,
49
}
}
}
}
}
},
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 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 5
},
{
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 13
},
{
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 '00000371F07FB8000000000000000000000000000000000000003C78
C1020000000000B1F400001E00100800000DBCE19E0632C0F3C81200A803257254008280202702
200898A1B864D80A70FAC0D5B1946108649600D8C9879DC8A08E80000000000200000000000000
240000000000000000'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 "(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,
4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(q
uinoline-2-carbonylamino)butanediamide"
},
{
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 "(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(tert-butylamino)-oxome
thyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan
-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide"
},
{
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 "(2S)-N-[(2S,3R)-4-[(3S,
4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a<
/I>,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenyl
butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide"
},
{
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 "(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,
4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2
-(quinoline-2-carbonylamino)butanediamide"
},
{
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 "(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,
4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]
-2-(quinolin-2-ylcarbonylamino)butanediamide"
},
{
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 "(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,
4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(q
uinaldoylamino)succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-
27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(
47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-1
5,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QWAXKHKRTORLEM-UGJKXSETSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "670.38426872"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C38H50N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "670.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=
O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O"
},
{
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)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC
3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 167, 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 "670.38426872"
}
},
count {
heavy-atom 49,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 24
}
}
}