PC-Compounds ::= {
{
id {
id cid 57412040
},
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
},
element {
cl,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
18,
20,
20,
21,
23,
23,
24,
24,
25,
25,
27
},
aid2 {
26,
14,
19,
10,
17,
17,
22,
17,
19,
39,
15,
19,
22,
23,
41,
26,
27,
11,
12,
13,
28,
29,
30,
31,
32,
33,
34,
35,
36,
15,
18,
20,
18,
21,
22,
37,
21,
38,
40,
24,
25,
26,
42,
27,
43,
44
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 90084, 10, -4 },
{ 12092, 10, -3 },
{ 10592, 10, -3 },
{ 54641, 10, -4 },
{ 10592, 10, -3 },
{ 90084, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 12592, 10, -3 },
{ 13092, 10, -3 },
{ 13458, 10, -3 },
{ 11726, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 11092, 10, -3 },
{ 71962, 10, -4 },
{ 9592, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 125551, 10, -4 },
{ 13402, 10, -3 },
{ 136289, 10, -4 },
{ 13768, 10, -3 },
{ 13995, 10, -3 },
{ 13148, 10, -3 },
{ 11416, 10, -3 },
{ 11189, 10, -3 },
{ 12036, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 10902, 10, -3 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 3049, 10, -3 },
{ 3538, 10, -4 },
{ -1317, 10, -3 },
{ -2183, 10, -3 },
{ 1549, 10, -3 },
{ -451, 10, -3 },
{ -12557, 10, -4 },
{ 49, 10, -3 },
{ 1549, 10, -3 },
{ -2183, 10, -3 },
{ -3049, 10, -3 },
{ -1683, 10, -3 },
{ -2683, 10, -3 },
{ 49, 10, -3 },
{ -951, 10, -3 },
{ 49, 10, -3 },
{ -1317, 10, -3 },
{ 549, 10, -3 },
{ -451, 10, -3 },
{ -1451, 10, -3 },
{ -951, 10, -3 },
{ 549, 10, -3 },
{ 549, 10, -3 },
{ 1549, 10, -3 },
{ 49, 10, -3 },
{ 2049, 10, -3 },
{ 549, 10, -3 },
{ -3359, 10, -3 },
{ -3586, 10, -3 },
{ -2739, 10, -3 },
{ -222, 10, -2 },
{ -1373, 10, -3 },
{ -11461, 10, -4 },
{ -21461, 10, -4 },
{ -2993, 10, -3 },
{ -322, 10, -2 },
{ 1169, 10, -3 },
{ -2071, 10, -3 },
{ 86, 10, -3 },
{ -1261, 10, -3 },
{ -571, 10, -3 },
{ 1859, 10, -3 },
{ -571, 10, -3 },
{ 239, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
9,
9,
14,
14,
15,
16,
16,
20,
23,
23,
24,
25
},
aid2 {
14,
19,
15,
19,
26,
27,
15,
18,
20,
18,
21,
21,
24,
25,
26,
27
}
}
}
}
}
},
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 { 559, 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 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 "2021.05.07"
},
value binary '00000371E07BB0004400000000000000000000000001600000003C40
0000000000005801FC00001E06100000000C4EC1DE243FD9B2C81408AC0335777C0083F0A9750F
3949D83D3866D98820F2E1D7D18C2508689502C8C9A71889009E08000080000001001000010000
000200000000000000'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-[6-[(2-chloro-4-pyridyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate"
},
{
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-[6-[[(2-chloro-4-pyridinyl)amino]-oxomethyl]-1,3-benzoth
iazol-2-yl]carbamic 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-[6-[(2-chloropyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate"
},
{
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-[6-[(2-chloropyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate"
},
{
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-[6-[(2-chloranylpyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]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-[6-[(2-chloro-4-pyridyl)carbamoyl]-1,3-benzothiazol-2-yl
]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/C18H17ClN4O3S/c1-18(2,3)26-17(25)23-16-22-12-5-4-
10(8-13(12)27-16)15(24)21-11-6-7-20-14(19)9-11/h4-9H,1-3H3,(H,20,21,24)(H,22,2
3,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LFKRBBAAYYDQBG-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.0709893"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17ClN4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NC3=CC(=NC=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NC3=CC(=NC=C3)Cl"
},
{
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 { 121, 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 "404.0709893"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}