PC-Compounds ::= {
{
id {
id cid 2724632
},
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
},
element {
s,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
26,
26,
26
},
aid2 {
24,
26,
12,
23,
23,
25,
44,
25,
21,
23,
41,
8,
9,
12,
27,
10,
13,
11,
14,
11,
15,
16,
28,
29,
17,
30,
18,
31,
19,
32,
20,
33,
19,
34,
20,
35,
36,
37,
22,
25,
38,
24,
39,
40,
42,
43,
45,
46,
47
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 21,
above 6,
top 22,
bottom 25,
below 38,
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
},
conformers {
{
x {
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 45274, 10, -4 },
{ 71254, 10, -4 },
{ 79915, 10, -4 },
{ 62594, 10, -4 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 37183, 10, -4 },
{ 50274, 10, -4 },
{ 40274, 10, -4 },
{ 45274, 10, -4 },
{ 63518, 10, -4 },
{ 27029, 10, -4 },
{ 57123, 10, -4 },
{ 33424, 10, -4 },
{ 70547, 10, -4 },
{ 2, 10, 0 },
{ 67328, 10, -4 },
{ 23219, 10, -4 },
{ 62594, 10, -4 },
{ 53934, 10, -4 },
{ 53934, 10, -4 },
{ 53934, 10, -4 },
{ 71254, 10, -4 },
{ 45274, 10, -4 },
{ 50798, 10, -4 },
{ 43153, 10, -4 },
{ 39168, 10, -4 },
{ 65365, 10, -4 },
{ 25182, 10, -4 },
{ 55139, 10, -4 },
{ 35408, 10, -4 },
{ 76607, 10, -4 },
{ 1394, 10, -3 },
{ 71459, 10, -4 },
{ 19088, 10, -4 },
{ 67964, 10, -4 },
{ 47828, 10, -4 },
{ 51813, 10, -4 },
{ 67964, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 76624, 10, -4 },
{ 51474, 10, -4 },
{ 45274, 10, -4 },
{ 39074, 10, -4 }
},
y {
{ 36618, 10, -4 },
{ -8382, 10, -4 },
{ 6618, 10, -4 },
{ 31618, 10, -4 },
{ 16618, 10, -4 },
{ 6618, 10, -4 },
{ -23382, 10, -4 },
{ -2926, 10, -3 },
{ -2926, 10, -3 },
{ -3877, 10, -3 },
{ -3877, 10, -3 },
{ -13382, 10, -4 },
{ -26938, 10, -4 },
{ -26938, 10, -4 },
{ -46618, 10, -4 },
{ -46618, 10, -4 },
{ -34624, 10, -4 },
{ -34624, 10, -4 },
{ -44531, 10, -4 },
{ -44531, 10, -4 },
{ 16618, 10, -4 },
{ 21618, 10, -4 },
{ 1618, 10, -4 },
{ 31618, 10, -4 },
{ 21618, 10, -4 },
{ 46618, 10, -4 },
{ -20567, 10, -4 },
{ -7556, 10, -4 },
{ -14459, 10, -4 },
{ -21019, 10, -4 },
{ -21019, 10, -4 },
{ -52492, 10, -4 },
{ -52492, 10, -4 },
{ -33312, 10, -4 },
{ -33312, 10, -4 },
{ -49154, 10, -4 },
{ -49154, 10, -4 },
{ 13518, 10, -4 },
{ 22694, 10, -4 },
{ 15792, 10, -4 },
{ 3518, 10, -4 },
{ 30541, 10, -4 },
{ 37444, 10, -4 },
{ 34718, 10, -4 },
{ 46618, 10, -4 },
{ 52818, 10, -4 },
{ 46618, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
8,
8,
9,
9,
10,
11,
13,
14,
15,
16,
17,
18,
21
},
aid2 {
10,
13,
11,
14,
15,
16,
17,
18,
19,
20,
19,
20,
6
}
}
}
}
}
},
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 { 478, 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 5
},
{
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 2
},
{
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 8
},
{
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 '00000371E07A38004000000000000000000000000001800000003060
00000000000060014000001E04100800000D28E5D806B20882C00608880220D218000200002000
100888818800890A2032A011308C600024D60118880780C0F00E80000000001000000000000000
200001000008000000'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 "(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfa
nyl-butanoic 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 "(2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-(methy
lthio)butanoic 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 "(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)
-4-methylsulfanylbutanoic 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 "(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfa
nylbutanoic 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 "(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfa
nyl-butanoic 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 "(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(methylthio
)butyric 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/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12
-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,2
2,23)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUBGAUHBELNDEW-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "371.11912932"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H21NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "371.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CSCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13"
},
{
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 { 101, 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 "371.11912932"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 14
}
}
}