PC-Compounds ::= {
{
id {
id cid 392622
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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25,
26,
27,
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32,
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35,
36,
37,
38,
39,
40,
41,
42,
43,
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46,
47,
48,
49,
50,
51,
52,
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54,
55,
56,
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60,
61,
62,
63,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
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79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
element {
s,
s,
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,
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,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
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19,
19,
20,
20,
20,
21,
21,
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25,
26,
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26,
27,
27,
28,
28,
30,
30,
31,
31,
33,
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34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50
},
aid2 {
44,
45,
43,
50,
16,
64,
22,
29,
41,
29,
32,
14,
22,
60,
17,
29,
63,
20,
32,
65,
32,
39,
40,
42,
44,
49,
50,
15,
18,
51,
16,
52,
53,
17,
54,
19,
55,
23,
56,
57,
24,
58,
59,
21,
22,
61,
25,
26,
62,
27,
28,
30,
31,
66,
67,
68,
69,
70,
71,
33,
72,
34,
73,
35,
74,
36,
75,
37,
76,
37,
77,
38,
78,
38,
79,
80,
81,
42,
82,
83,
84,
85,
86,
43,
87,
88,
45,
49,
46,
90,
47,
48,
89,
91,
92,
93,
94,
95,
96,
97,
98
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 18,
bottom 15,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 17,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 19,
bottom 16,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 21,
bottom 22,
below 61,
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,
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
},
conformers {
{
x {
{ 12609, 10, -3 },
{ 89757, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 124398, 10, -4 },
{ 91448, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
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{ 45981, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
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{ 77522, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
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{ 5135, 10, -3 },
{ 4269, 10, -3 },
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{ 150766, 10, -4 },
{ 147624, 10, -4 },
{ 139438, 10, -4 },
{ 7706, 10, -3 },
{ 102615, 10, -4 }
},
y {
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{ -13433, 10, -4 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 16567, 10, -4 },
{ -29524, 10, -4 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 9136, 10, -4 },
{ 2555, 10, -4 },
{ 10181, 10, -4 },
{ 2091, 10, -4 },
{ 19317, 10, -4 },
{ -27445, 10, -4 },
{ -20864, 10, -4 },
{ 187, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 37, 10, -2 },
{ -187, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 237, 10, -2 },
{ 206, 10, -2 },
{ 244, 10, -2 },
{ -237, 10, -2 },
{ 87, 10, -2 },
{ 63, 10, -2 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 537, 10, -2 },
{ -537, 10, -2 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 25, 10, -2 },
{ -37, 10, -2 },
{ 25, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 10829, 10, -4 },
{ -1594, 10, -4 },
{ -1553, 10, -4 },
{ -2925, 10, -4 },
{ 5735, 10, -4 },
{ 16795, 10, -4 },
{ 24981, 10, -4 },
{ 21838, 10, -4 },
{ -31594, 10, -4 },
{ -20216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
12,
12,
13,
13,
14,
16,
17,
20,
23,
23,
24,
24,
27,
28,
30,
31,
33,
34,
35,
36,
42,
43
},
aid2 {
44,
45,
43,
50,
42,
44,
49,
50,
8,
3,
9,
10,
27,
28,
30,
31,
33,
34,
35,
36,
37,
37,
38,
38,
45,
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 { 104, 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 4
},
{
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 18
},
{
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 '00000371F07FB800600000000000000000000000000162C000003060
0000000000000001F400001E04100800000D3CE5DE06BF8993C81608AC0335775C0082F0A0710A
3848D89DB86C898A7432E0B1399C60082E9602F8A80790C0F00E00000000000000000000000000
000000000000000000'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 "thiazol-5-ylmethyl
N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl
-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate"
},
{
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 "N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[[methyl-[(2-
propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-d
iphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester"
},
{
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 "1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-
2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]am
ino]-1,6-diphenylhexan-2-yl]carbamate"
},
{
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 "1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thia
zol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbama
te"
},
{
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 "1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)m
ethyl]carbamoyl]amino]butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carba
mate"
},
{
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 "N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropyl
thiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-
pentyl]carbamic acid thiazol-5-ylmethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49
-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11
-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-2
1H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,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 "NCDNCNXCDXHOMX-XGKFQTDJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "720.31276100"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H48N6O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "720.9"
},
{
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)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC
(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)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)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=C
C=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)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 { 202, 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 "720.31276100"
}
},
count {
heavy-atom 50,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 16
}
}
}