PC-Compounds ::= {
{
id {
id cid 8636027
},
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 {
cl,
s,
o,
n,
n,
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
18,
14,
15,
20,
7,
8,
28,
29,
11,
15,
15,
19,
20,
9,
10,
27,
11,
30,
31,
12,
13,
32,
33,
34,
14,
16,
35,
17,
36,
37,
18,
38,
18,
39,
21,
22,
23,
24,
40,
25,
41,
42,
43,
44,
26,
45,
26,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 10,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 40981, 10, -4 },
{ 70871, 10, -4 },
{ 3732, 10, -3 },
{ 54071, 10, -4 },
{ 56859, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 37891, 10, -4 },
{ 50981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 52791, 10, -4 },
{ 66804, 10, -4 },
{ 58669, 10, -4 },
{ 42846, 10, -4 },
{ 72682, 10, -4 },
{ 54602, 10, -4 },
{ 38779, 10, -4 },
{ 44656, 10, -4 },
{ 2866, 10, -3 },
{ 3422, 10, -3 },
{ 4042, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 31994, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 64835, 10, -4 },
{ 39202, 10, -4 },
{ 77698, 10, -4 },
{ 76326, 10, -4 },
{ 67666, 10, -4 },
{ 58246, 10, -4 },
{ 32613, 10, -4 },
{ 42135, 10, -4 }
},
y {
{ -55442, 10, -4 },
{ 19946, 10, -4 },
{ 17855, 10, -4 },
{ -10442, 10, -4 },
{ 10435, 10, -4 },
{ 28036, 10, -4 },
{ -15442, 10, -4 },
{ -5442, 10, -4 },
{ -25442, 10, -4 },
{ -10442, 10, -4 },
{ 4558, 10, -4 },
{ -30442, 10, -4 },
{ -30442, 10, -4 },
{ 10435, 10, -4 },
{ 19946, 10, -4 },
{ -40442, 10, -4 },
{ -40442, 10, -4 },
{ -45442, 10, -4 },
{ 37172, 10, -4 },
{ 26991, 10, -4 },
{ 45262, 10, -4 },
{ 38217, 10, -4 },
{ 35081, 10, -4 },
{ 54397, 10, -4 },
{ 47352, 10, -4 },
{ 55442, 10, -4 },
{ -9242, 10, -4 },
{ -5073, 10, -4 },
{ -15812, 10, -4 },
{ -11269, 10, -4 },
{ -4366, 10, -4 },
{ -5073, 10, -4 },
{ -7342, 10, -4 },
{ -15812, 10, -4 },
{ -27342, 10, -4 },
{ -27342, 10, -4 },
{ 8519, 10, -4 },
{ -43543, 10, -4 },
{ -43543, 10, -4 },
{ 44614, 10, -4 },
{ 33201, 10, -4 },
{ 31437, 10, -4 },
{ 40097, 10, -4 },
{ 38725, 10, -4 },
{ 59413, 10, -4 },
{ 48, 10, -1 },
{ 61106, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
7,
9,
9,
11,
12,
13,
16,
17,
19,
19,
21,
22,
24,
25
},
aid2 {
14,
15,
11,
15,
4,
12,
13,
14,
16,
17,
18,
18,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
charge 1,
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 { 452, 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 3
},
{
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 1
},
{
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 '00000371E07B20004400000000000000000000000001600000003060
0000000000000001D000001E06100000000C2AC5DE24B3D193C81008AC032572740082F0A9610F
38098894186688886022E19B91942008689502C8C8271080800E04000000000000000800000000
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 "[2-(N-acetylanilino)thiazol-4-yl]methyl-[(1S)-1-(4-chlorop
henyl)ethyl]ammonium"
},
{
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 "[2-(N-acetylanilino)-4-thiazolyl]methyl-[(1S)-1-(4-chlorop
henyl)ethyl]ammonium"
},
{
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 "[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(1
S)-1-(4-chlorophenyl)ethyl]azanium"
},
{
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 "[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-ch
lorophenyl)ethyl]azanium"
},
{
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 "[(1S)-1-(4-chlorophenyl)ethyl]-[[2-[ethanoyl(phenyl)amino]
-1,3-thiazol-4-yl]methyl]azanium"
},
{
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 "[2-(N-acetylanilino)thiazol-4-yl]methyl-[(1S)-1-(4-chlorop
henyl)ethyl]ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20ClN3OS/c1-14(16-8-10-17(21)11-9-16)22-12-18
-13-26-20(23-18)24(15(2)25)19-6-4-3-5-7-19/h3-11,13-14,22H,12H2,1-2H3/p+1/t14-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFKZIHMDZLYILF-AWEZNQCLSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "386.1093862"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21ClN3OS+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=C(C=C1)Cl)[NH2+]CC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=C(C=C1)Cl)[NH2+]CC2=CSC(=N2)N(C3=CC=CC=C3)C(
=O)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 { 78, 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 "386.1093862"
}
},
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 -1
}
}
}