PC-Compounds ::= {
{
id {
id cid 70702457
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
15,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25
},
aid2 {
13,
18,
11,
36,
16,
19,
16,
24,
9,
15,
16,
14,
18,
18,
24,
49,
10,
11,
26,
12,
27,
28,
13,
29,
14,
30,
31,
14,
17,
32,
33,
20,
34,
35,
21,
22,
23,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
25,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 13,
below 29,
parity any,
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
},
conformers {
{
x {
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 10592, 10, -3 },
{ 54641, 10, -4 },
{ 90084, 10, -4 },
{ 10592, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 9592, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 11092, 10, -3 },
{ 12092, 10, -3 },
{ 57932, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 66592, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 77331, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 10902, 10, -3 },
{ 12092, 10, -3 },
{ 12712, 10, -3 },
{ 12092, 10, -3 }
},
y {
{ -792, 10, -4 },
{ 1116, 10, -3 },
{ 116, 10, -3 },
{ -1384, 10, -3 },
{ -2616, 10, -3 },
{ 116, 10, -3 },
{ -16887, 10, -4 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ -1384, 10, -3 },
{ 116, 10, -3 },
{ -1884, 10, -3 },
{ -384, 10, -3 },
{ -1384, 10, -3 },
{ 1116, 10, -3 },
{ -384, 10, -3 },
{ 1616, 10, -3 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ 2616, 10, -3 },
{ -884, 10, -3 },
{ 4821, 10, -4 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -694, 10, -3 },
{ -12763, 10, -4 },
{ -19666, 10, -4 },
{ 426, 10, -3 },
{ -23589, 10, -4 },
{ -23589, 10, -4 },
{ 10084, 10, -4 },
{ 16986, 10, -4 },
{ 17237, 10, -4 },
{ 10334, 10, -4 },
{ 1426, 10, -3 },
{ 2616, 10, -3 },
{ 3236, 10, -3 },
{ 2616, 10, -3 },
{ -347, 10, -3 },
{ -1194, 10, -3 },
{ -14209, 10, -4 },
{ 7921, 10, -4 },
{ 1019, 10, -3 },
{ 1721, 10, -4 },
{ -156, 10, -2 },
{ -17869, 10, -4 },
{ -94, 10, -2 },
{ -347, 10, -3 },
{ -237, 10, -2 },
{ -175, 10, -2 },
{ -113, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic
},
aid1 {
1,
1,
7,
7,
9,
11,
13
},
aid2 {
13,
18,
14,
18,
6,
2,
14
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 497, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
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 '00000371E07B38004000000000000000000000000001600000003000
00000000000058018000001E04100800000C7CE1D606039913C81608AC0105707C0000F0A96108
390118143848088236026098018C50002E9702D858239050030000000000000000000001000440
006200000000000000'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 "tert-butyl
N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propyl-c
arbamate"
},
{
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 "N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiaz
ol-6-yl)-N-propylcarbamic acid tert-butyl ester"
},
{
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 "tert-butyl
N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-
N-propylcarbamate"
},
{
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 "tert-butyl
N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propylca
rbamate"
},
{
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 "tert-butyl
N-(2-acetamido-7-oxidanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-N-propyl-
carbamate"
},
{
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 "N-(2-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiaz
ol-6-yl)-N-propyl-carbamic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H27N3O4S/c1-6-9-20(16(23)24-17(3,4)5)12-8-7-11
-14(13(12)22)25-15(19-11)18-10(2)21/h12-13,22H,6-9H2,1-5H3,(H,18,19,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BIYASEXRLWDARZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "369.17222752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H27N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1CCC2=C(C1O)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1CCC2=C(C1O)SC(=N2)NC(=O)C)C(=O)OC(C)(C)C"
},
{
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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.17222752"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}