PC-Compounds ::= {
{
id {
id cid 59721372
},
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
},
element {
s,
s,
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,
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,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
27,
27,
27,
28,
29,
29,
29,
29,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
37
},
aid2 {
30,
31,
35,
37,
19,
24,
26,
34,
26,
13,
19,
46,
15,
24,
50,
18,
26,
60,
24,
25,
27,
28,
30,
36,
37,
14,
20,
38,
16,
39,
40,
17,
19,
41,
18,
42,
43,
21,
22,
44,
23,
45,
47,
48,
49,
51,
52,
53,
54,
55,
56,
57,
58,
59,
28,
61,
62,
63,
64,
65,
31,
30,
32,
33,
66,
67,
68,
69,
70,
71,
72,
73,
35,
74,
75,
36,
76,
77
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
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,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 20,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 17,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 23,
bottom 16,
below 45,
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
},
conformers {
{
x {
{ 183408, 10, -4 },
{ 25, 10, -1 },
{ 121571, 10, -4 },
{ 141786, 10, -4 },
{ 51724, 10, -4 },
{ 57076, 10, -4 },
{ 109981, 10, -4 },
{ 136434, 10, -4 },
{ 68666, 10, -4 },
{ 153376, 10, -4 },
{ 178408, 10, -4 },
{ 26691, 10, -4 },
{ 10255, 10, -3 },
{ 93039, 10, -4 },
{ 126923, 10, -4 },
{ 85608, 10, -4 },
{ 124844, 10, -4 },
{ 76097, 10, -4 },
{ 119492, 10, -4 },
{ 104629, 10, -4 },
{ 115333, 10, -4 },
{ 132275, 10, -4 },
{ 74018, 10, -4 },
{ 143865, 10, -4 },
{ 160807, 10, -4 },
{ 59155, 10, -4 },
{ 155455, 10, -4 },
{ 170318, 10, -4 },
{ 196008, 10, -4 },
{ 186498, 10, -4 },
{ 173408, 10, -4 },
{ 20344, 10, -3 },
{ 198088, 10, -4 },
{ 42213, 10, -4 },
{ 34782, 10, -4 },
{ 35827, 10, -4 },
{ 2, 10, 0 },
{ 108446, 10, -4 },
{ 88153, 10, -4 },
{ 9595, 10, -3 },
{ 128212, 10, -4 },
{ 90493, 10, -4 },
{ 82697, 10, -4 },
{ 123555, 10, -4 },
{ 702, 10, -2 },
{ 108692, 10, -4 },
{ 110693, 10, -4 },
{ 105918, 10, -4 },
{ 98564, 10, -4 },
{ 137723, 10, -4 },
{ 113417, 10, -4 },
{ 109437, 10, -4 },
{ 117249, 10, -4 },
{ 128127, 10, -4 },
{ 136883, 10, -4 },
{ 136424, 10, -4 },
{ 67953, 10, -4 },
{ 72729, 10, -4 },
{ 80082, 10, -4 },
{ 69955, 10, -4 },
{ 155921, 10, -4 },
{ 163718, 10, -4 },
{ 161519, 10, -4 },
{ 156744, 10, -4 },
{ 14939, 10, -3 },
{ 201905, 10, -4 },
{ 169763, 10, -4 },
{ 207589, 10, -4 },
{ 208047, 10, -4 },
{ 199291, 10, -4 },
{ 192023, 10, -4 },
{ 199377, 10, -4 },
{ 204152, 10, -4 },
{ 37327, 10, -4 },
{ 45124, 10, -4 },
{ 41196, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ -5464, 10, -4 },
{ 11755, 10, -4 },
{ 561, 10, -3 },
{ -24246, 10, -4 },
{ 10233, 10, -4 },
{ -624, 10, -3 },
{ -7262, 10, -4 },
{ -7773, 10, -4 },
{ 6632, 10, -4 },
{ -11374, 10, -4 },
{ -20853, 10, -4 },
{ 27847, 10, -4 },
{ -57, 10, -3 },
{ -3661, 10, -4 },
{ -10863, 10, -4 },
{ 3031, 10, -4 },
{ -20644, 10, -4 },
{ -6, 10, -3 },
{ -4172, 10, -4 },
{ 9211, 10, -4 },
{ -23735, 10, -4 },
{ -27336, 10, -4 },
{ -9841, 10, -4 },
{ -14464, 10, -4 },
{ -18065, 10, -4 },
{ 3542, 10, -4 },
{ -1592, 10, -4 },
{ -14975, 10, -4 },
{ -18065, 10, -4 },
{ -14975, 10, -4 },
{ -5464, 10, -4 },
{ -11374, 10, -4 },
{ -27847, 10, -4 },
{ 7143, 10, -4 },
{ 13834, 10, -4 },
{ 23779, 10, -4 },
{ 20415, 10, -4 },
{ 1345, 10, -4 },
{ -7478, 10, -4 },
{ -9135, 10, -4 },
{ -4798, 10, -4 },
{ 6848, 10, -4 },
{ 8505, 10, -4 },
{ -26709, 10, -4 },
{ -1975, 10, -4 },
{ -13326, 10, -4 },
{ 7922, 10, -4 },
{ 15276, 10, -4 },
{ 105, 10, -2 },
{ -1708, 10, -4 },
{ -17838, 10, -4 },
{ -2565, 10, -3 },
{ -29631, 10, -4 },
{ -31943, 10, -4 },
{ -31484, 10, -4 },
{ -22728, 10, -4 },
{ -8552, 10, -4 },
{ -15905, 10, -4 },
{ -1113, 10, -3 },
{ 12696, 10, -4 },
{ -21882, 10, -4 },
{ -2354, 10, -3 },
{ -2881, 10, -4 },
{ 4472, 10, -4 },
{ -303, 10, -4 },
{ -19981, 10, -4 },
{ -449, 10, -4 },
{ -15981, 10, -4 },
{ -7225, 10, -4 },
{ -6766, 10, -4 },
{ -29136, 10, -4 },
{ -33911, 10, -4 },
{ -26558, 10, -4 },
{ 3326, 10, -4 },
{ 1668, 10, -4 },
{ 26879, 10, -4 },
{ 21063, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
11,
11,
12,
12,
13,
15,
18,
28,
35
},
aid2 {
30,
31,
35,
37,
28,
30,
36,
37,
7,
8,
9,
31,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 744, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB800600000000000000000000000000162C000000000
0000000000000001E000001E04100000000D28E5D606AF8913C81408AC0115775C0080F0A0510A
3840509DB86C0180441260A1281C00080A1602E020011000000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "thiazol-5-ylmethyl
N-[(1S,4S)-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amin
o]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[[methyl-[(2-propan-2-yl-4
-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]hexan-2-yl]carbamic
acid 5-thiazolylmethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,3-thiazol-5-ylmethyl
N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propa
n-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carba
mate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,3-thiazol-5-ylmethyl
N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)meth
yl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,3-thiazol-5-ylmethyl
N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)meth
yl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S,4S)-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-me
thyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamic acid
thiazol-5-ylmethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36
-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,1
3-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TYLOVNGZCFIJOG-WFXMLNOXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 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 "552.25524613"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H40N6O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)O
CC2=CN=CS2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](CC[C@H](C)NC(=O)OCC1=CN=CS1)NC(=O)[C@H](C(C)C)NC(=
O)N(C)CC2=CSC(=N2)C(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 182, 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 "552.25524613"
}
},
count {
heavy-atom 37,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}