PC-Compounds ::= {
{
id {
id cid 59746109
},
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
},
element {
s,
s,
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,
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,
3,
3,
4,
5,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
6,
7,
25,
31,
24,
72,
13,
17,
22,
27,
11,
16,
41,
21,
22,
57,
18,
62,
63,
12,
13,
35,
14,
15,
36,
37,
38,
19,
39,
40,
42,
43,
44,
18,
45,
46,
20,
22,
47,
24,
48,
49,
50,
51,
26,
52,
53,
23,
27,
54,
25,
55,
56,
58,
59,
60,
61,
28,
29,
30,
32,
64,
33,
65,
66,
67,
68,
69,
70,
71,
34,
73,
34,
74,
75
},
order {
double,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 14,
bottom 15,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 20,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 24,
bottom 16,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 23,
bottom 27,
below 54,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 71962, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 3732, 10, -3 },
{ 94651, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5135, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 5135, 10, -3 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 103312, 10, -4 },
{ 97942, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 97942, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 3567, 10, -3 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ 567, 10, -3 },
{ 1567, 10, -3 },
{ 4433, 10, -3 },
{ 2701, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -933, 10, -3 },
{ -2933, 10, -3 },
{ -2933, 10, -3 },
{ -1433, 10, -3 },
{ -933, 10, -3 },
{ -933, 10, -3 },
{ -3933, 10, -3 },
{ -1433, 10, -3 },
{ 1567, 10, -3 },
{ 67, 10, -3 },
{ 2067, 10, -3 },
{ 67, 10, -3 },
{ 3067, 10, -3 },
{ -2433, 10, -3 },
{ 2067, 10, -3 },
{ -2933, 10, -3 },
{ -2933, 10, -3 },
{ 3067, 10, -3 },
{ 4067, 10, -3 },
{ -3933, 10, -3 },
{ -3933, 10, -3 },
{ -4433, 10, -3 },
{ -1743, 10, -3 },
{ -2123, 10, -3 },
{ -4581, 10, -4 },
{ -4581, 10, -4 },
{ -30407, 10, -4 },
{ -23504, 10, -4 },
{ -313, 10, -3 },
{ -23961, 10, -4 },
{ -3243, 10, -3 },
{ -347, 10, -2 },
{ -1908, 10, -3 },
{ -1908, 10, -3 },
{ -1553, 10, -3 },
{ -623, 10, -3 },
{ -3933, 10, -3 },
{ -4553, 10, -3 },
{ -3933, 10, -3 },
{ -8504, 10, -4 },
{ -15407, 10, -4 },
{ 1257, 10, -3 },
{ 14844, 10, -4 },
{ 21747, 10, -4 },
{ 257, 10, -3 },
{ 6496, 10, -4 },
{ -407, 10, -4 },
{ 36496, 10, -4 },
{ 29593, 10, -4 },
{ -1123, 10, -3 },
{ -2053, 10, -3 },
{ -2623, 10, -3 },
{ -2623, 10, -3 },
{ 3067, 10, -3 },
{ 3687, 10, -3 },
{ 3067, 10, -3 },
{ 353, 10, -2 },
{ 4377, 10, -3 },
{ 46039, 10, -4 },
{ 1187, 10, -3 },
{ -4243, 10, -3 },
{ -4243, 10, -3 },
{ -5053, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
17,
18,
21,
26,
26,
28,
29,
32,
33
},
aid2 {
8,
15,
3,
10,
9,
28,
29,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 708, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 17
},
{
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 "2021.05.07"
},
value binary '00000371F07B38006000000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20082C0040E8802A15210724200002000
10088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-m
ethyl-pentoxy]-N-[(1S)-1-(2-methylsulfonylethyl)-2-oxo-propyl]-3-phenyl-propan
amide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-me
thylpentoxy]-N-[(3S)-1-methylsulfonyl-4-oxopentan-3-yl]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfa
nylpropyl]amino]-3-methylpentoxy]-N-[(3S)-1-methylsulfonyl-4-oxo
pentan-3-yl]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-me
thylpentoxy]-N-[(3S)-1-methylsulfonyl-4-oxopentan-3-yl]-3-phenylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-
methyl-pentoxy]-N-[(3S)-1-methylsulfonyl-4-oxidanylidene-pentan-3-yl]-3-phenyl
-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercapto-propyl]amino]-3-m
ethyl-pentoxy]-N-[(1S)-2-keto-1-(2-mesylethyl)propyl]-3-phenyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H41N3O5S2/c1-5-17(2)22(26-14-20(25)16-33)15-32
-23(13-19-9-7-6-8-10-19)24(29)27-21(18(3)28)11-12-34(4,30)31/h6-10,17,20-23,26
,33H,5,11-16,25H2,1-4H3,(H,27,29)/t17?,20-,21+,22-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RXMODJVVICOZCE-IRIFPOSLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "515.24876376"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H41N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "515.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)C)NCC(C
S)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O
)C)C(=O)C)NC[C@H](CS)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 137, 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 "515.24876376"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}