PC-Compounds ::= {
{
id {
id cid 656629
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
9,
17,
20,
46,
15,
18,
43,
18,
19,
9,
10,
15,
14,
19,
41,
11,
28,
12,
18,
29,
13,
30,
31,
13,
32,
33,
34,
35,
15,
16,
36,
17,
37,
38,
39,
40,
20,
21,
42,
22,
44,
45,
23,
24,
25,
47,
26,
48,
27,
49,
27,
50,
51
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 12,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 21,
bottom 19,
below 42,
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
},
conformers {
{
x {
{ 84354, 10, -4 },
{ 559, 10, -2 },
{ 86579, 10, -4 },
{ 109598, 10, -4 },
{ 92278, 10, -4 },
{ 54828, 10, -4 },
{ 92172, 10, -4 },
{ 6837, 10, -3 },
{ 92172, 10, -4 },
{ 101112, 10, -4 },
{ 101112, 10, -4 },
{ 110172, 10, -4 },
{ 110172, 10, -4 },
{ 74604, 10, -4 },
{ 84354, 10, -4 },
{ 70266, 10, -4 },
{ 74604, 10, -4 },
{ 100996, 10, -4 },
{ 58481, 10, -4 },
{ 52246, 10, -4 },
{ 42358, 10, -4 },
{ 36123, 10, -4 },
{ 39777, 10, -4 },
{ 26235, 10, -4 },
{ 33542, 10, -4 },
{ 2, 10, 0 },
{ 23653, 10, -4 },
{ 92742, 10, -4 },
{ 95701, 10, -4 },
{ 97066, 10, -4 },
{ 105048, 10, -4 },
{ 116281, 10, -4 },
{ 112263, 10, -4 },
{ 112263, 10, -4 },
{ 116281, 10, -4 },
{ 76652, 10, -4 },
{ 65418, 10, -4 },
{ 65418, 10, -4 },
{ 6856, 10, -3 },
{ 74604, 10, -4 },
{ 70635, 10, -4 },
{ 48381, 10, -4 },
{ 109526, 10, -4 },
{ 36913, 10, -4 },
{ 44333, 10, -4 },
{ 62031, 10, -4 },
{ 45907, 10, -4 },
{ 2397, 10, -3 },
{ 35807, 10, -4 },
{ 13869, 10, -4 },
{ 19788, 10, -4 }
},
y {
{ -28923, 10, -4 },
{ 14777, 10, -4 },
{ 3296, 10, -4 },
{ 7758, 10, -4 },
{ 7558, 10, -4 },
{ -11659, 10, -4 },
{ -12688, 10, -4 },
{ -86, 10, -3 },
{ -22688, 10, -4 },
{ -7341, 10, -4 },
{ -28035, 10, -4 },
{ -1248, 10, -3 },
{ -22896, 10, -4 },
{ -8678, 10, -4 },
{ -6453, 10, -4 },
{ -17688, 10, -4 },
{ -26698, 10, -4 },
{ 2658, 10, -4 },
{ -235, 10, -3 },
{ 5468, 10, -4 },
{ 3978, 10, -4 },
{ 11796, 10, -4 },
{ 21105, 10, -4 },
{ 10305, 10, -4 },
{ 28923, 10, -4 },
{ 18124, 10, -4 },
{ 27432, 10, -4 },
{ -31169, 10, -4 },
{ -4314, 10, -4 },
{ -32732, 10, -4 },
{ -32825, 10, -4 },
{ -13541, 10, -4 },
{ -6643, 10, -4 },
{ -28733, 10, -4 },
{ -21835, 10, -4 },
{ -2826, 10, -4 },
{ -13822, 10, -4 },
{ -21554, 10, -4 },
{ -28077, 10, -4 },
{ -32898, 10, -4 },
{ 4911, 10, -4 },
{ 10315, 10, -4 },
{ 13957, 10, -4 },
{ 1012, 10, -4 },
{ -19, 10, -2 },
{ 15701, 10, -4 },
{ 22029, 10, -4 },
{ 4534, 10, -4 },
{ 34694, 10, -4 },
{ 172, 10, -2 },
{ 3228, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
28,
18,
8,
2,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 568, 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 "2021.10.14"
},
value ival 6
},
{
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 3
},
{
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 5
},
{
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 '00000371E07B38006000000000000000000000000000000000003C40
00000580000000010000001E04100800000C28C5D804B00883C0020C880221D218000200006000
100888818800880A6032A09130946000249600B8880798C8808E00000000000000000000000000
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 "(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]
amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic
acid"
},
{
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 "(4S,7S,10aS)-4-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amin
o]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic
acid"
},
{
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 "(4S,7S,10aS)-5-oxo-4-[[(2S<
/I>)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropy
rido[2,1-b][1,3]thiazepine-7-carboxylic acid"
},
{
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 "(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]a
mino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic
acid"
},
{
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 "(4S,7S,10aS)-5-oxidanylidene-4-[[(2S)-3-phenyl-2-sulfanyl-
propanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-ca
rboxylic acid"
},
{
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 "(4S,7S,10aS)-5-keto-4-[[(2S)-2-mercapto-3-phenyl-propanoyl
]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-1
3-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,2
0,22)(H,24,25)/t13-,14-,15-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LVRLSYPNFFBYCZ-VGWMRTNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "408.11774960"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H24N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C
3)S)C(=O)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 { 113, 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 "408.11774960"
}
},
count {
heavy-atom 27,
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 -1
}
}
}