PC-Compounds ::= {
{
id {
id cid 16399885
},
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
},
element {
s,
f,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36
},
aid2 {
22,
31,
37,
17,
18,
25,
26,
24,
25,
15,
16,
18,
17,
21,
50,
19,
25,
52,
24,
30,
58,
13,
14,
17,
38,
15,
39,
40,
16,
41,
42,
43,
44,
45,
46,
19,
20,
47,
22,
48,
49,
23,
24,
51,
53,
54,
55,
56,
57,
27,
28,
29,
59,
60,
61,
62,
63,
64,
65,
66,
67,
32,
68,
69,
70,
71,
72,
33,
34,
35,
73,
36,
74,
37,
75,
37,
76
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 10,
top 20,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 23,
bottom 24,
below 51,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 4232, 10, -3 },
{ 3232, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 6001, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 6001, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 75252, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 36951, 10, -4 },
{ 4542, 10, -3 },
{ 4769, 10, -3 },
{ 3769, 10, -3 },
{ 2922, 10, -3 },
{ 26951, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -3567, 10, -3 },
{ 7933, 10, -3 },
{ 933, 10, -3 },
{ -4067, 10, -3 },
{ -6567, 10, -3 },
{ 1933, 10, -3 },
{ -5067, 10, -3 },
{ -2567, 10, -3 },
{ 933, 10, -3 },
{ -5067, 10, -3 },
{ 3433, 10, -3 },
{ -567, 10, -3 },
{ -1067, 10, -3 },
{ -1067, 10, -3 },
{ -2067, 10, -3 },
{ -2067, 10, -3 },
{ 433, 10, -3 },
{ -3567, 10, -3 },
{ -4067, 10, -3 },
{ -3567, 10, -3 },
{ 1933, 10, -3 },
{ -4067, 10, -3 },
{ 2433, 10, -3 },
{ 2433, 10, -3 },
{ -5567, 10, -3 },
{ -7067, 10, -3 },
{ -7567, 10, -3 },
{ -7933, 10, -3 },
{ -6201, 10, -3 },
{ 3933, 10, -3 },
{ -4067, 10, -3 },
{ 4933, 10, -3 },
{ 5433, 10, -3 },
{ 5433, 10, -3 },
{ 6433, 10, -3 },
{ 6433, 10, -3 },
{ 6933, 10, -3 },
{ -257, 10, -3 },
{ -4844, 10, -4 },
{ -11746, 10, -4 },
{ -11746, 10, -4 },
{ -4844, 10, -4 },
{ -19593, 10, -4 },
{ -26496, 10, -4 },
{ -26496, 10, -4 },
{ -19593, 10, -4 },
{ -4377, 10, -3 },
{ -3092, 10, -3 },
{ -3092, 10, -3 },
{ 623, 10, -3 },
{ 1623, 10, -3 },
{ -5377, 10, -3 },
{ -45419, 10, -4 },
{ -45419, 10, -4 },
{ 297, 10, -2 },
{ 2743, 10, -3 },
{ 18961, 10, -4 },
{ 3743, 10, -3 },
{ -703, 10, -2 },
{ -7877, 10, -3 },
{ -81039, 10, -4 },
{ -8243, 10, -3 },
{ -847, 10, -2 },
{ -7623, 10, -3 },
{ -5891, 10, -3 },
{ -5664, 10, -3 },
{ -6511, 10, -3 },
{ 33504, 10, -4 },
{ 40407, 10, -4 },
{ -353, 10, -2 },
{ -4377, 10, -3 },
{ -46039, 10, -4 },
{ 5123, 10, -3 },
{ 5123, 10, -3 },
{ 6743, 10, -3 },
{ 6743, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
21,
32,
32,
33,
34,
35,
36
},
aid2 {
10,
9,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 777, 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 7
},
{
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 12
},
{
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 '00000371F07BB9004000000000000000000000000000000000003C40
00000000000000010000001F04100000000D6CC5D80CB20883C004088802215218008200002000
10088881880489086032A091319C20086096008888071480000E00000000000000000000000000
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 "tert-butyl
N-[(1S)-1-[4-[[(1S)-2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl]carb
amoyl]piperidine-1-carbonyl]-3-methylsulfanyl-propyl]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)-1-[4-[[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxo
propan-2-yl]amino]-oxomethyl]-1-piperidinyl]-4-(methylthio)-1-oxobutan-2-yl]ca
rbamic acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-ox
opropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbam
ate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoy
l]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-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 "tert-butyl
N-[(2S)-1-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxidanylidene-propan-2-
yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carba
mate"
},
{
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)-1-[4-[[(1S)-2-[(4-fluorobenzyl)amino]-2-keto-1-met
hyl-ethyl]carbamoyl]piperidine-1-carbonyl]-3-(methylthio)propyl]carbamic acid
tert-butyl 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/C26H39FN4O5S/c1-17(22(32)28-16-18-6-8-20(27)9-7-1
8)29-23(33)19-10-13-31(14-11-19)24(34)21(12-15-37-5)30-25(35)36-26(2,3)4/h6-9,
17,19,21H,10-16H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t17-,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 "VLJLJGASSMFFLW-UWJYYQICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "538.26251969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H39FN4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)C(=O)C(CCSC)NC(=O
)OC(C)(C)C"
},
{
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](C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)C(=O)[C@H](C
CSC)NC(=O)OC(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 { 142, 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 "538.26251969"
}
},
count {
heavy-atom 37,
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
}
}
}