PC-Compounds ::= {
{
id {
id cid 8636282
},
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 {
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,
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,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
28,
28,
28
},
aid2 {
27,
14,
18,
21,
7,
8,
30,
11,
14,
21,
12,
14,
9,
10,
29,
12,
31,
32,
16,
17,
33,
34,
35,
13,
19,
18,
15,
20,
23,
36,
37,
24,
38,
25,
39,
40,
22,
41,
26,
42,
28,
26,
43,
44,
45,
46,
27,
48,
27,
49,
47,
50,
51,
52
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 10,
below 29,
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,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 123329, 10, -4 },
{ 63776, 10, -4 },
{ 2866, 10, -3 },
{ 7948, 10, -3 },
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 83548, 10, -4 },
{ 69535, 10, -4 },
{ 93493, 10, -4 },
{ 7767, 10, -3 },
{ 45981, 10, -4 },
{ 65468, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 99371, 10, -4 },
{ 9756, 10, -3 },
{ 70468, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 109316, 10, -4 },
{ 107506, 10, -4 },
{ 45981, 10, -4 },
{ 113383, 10, -4 },
{ 3732, 10, -3 },
{ 77382, 10, -4 },
{ 83125, 10, -4 },
{ 69968, 10, -4 },
{ 63519, 10, -4 },
{ 82686, 10, -4 },
{ 74026, 10, -4 },
{ 72654, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 96849, 10, -4 },
{ 93916, 10, -4 },
{ 76634, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 45981, 10, -4 },
{ 11296, 10, -3 },
{ 110027, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 }
},
y {
{ 31738, 10, -4 },
{ -7851, 10, -4 },
{ -8783, 10, -4 },
{ 18422, 10, -4 },
{ -8783, 10, -4 },
{ 6162, 10, -4 },
{ 27557, 10, -4 },
{ 17376, 10, -4 },
{ 28602, 10, -4 },
{ 35647, 10, -4 },
{ -18783, 10, -4 },
{ 8241, 10, -4 },
{ -23783, 10, -4 },
{ -3783, 10, -4 },
{ -18783, 10, -4 },
{ 20512, 10, -4 },
{ 37738, 10, -4 },
{ -419, 10, -4 },
{ -23783, 10, -4 },
{ -33783, 10, -4 },
{ -3783, 10, -4 },
{ -33783, 10, -4 },
{ -23783, 10, -4 },
{ 21558, 10, -4 },
{ 38783, 10, -4 },
{ -38783, 10, -4 },
{ 30693, 10, -4 },
{ 6217, 10, -4 },
{ 26909, 10, -4 },
{ 13406, 10, -4 },
{ 23561, 10, -4 },
{ 18876, 10, -4 },
{ 39292, 10, -4 },
{ 40663, 10, -4 },
{ 32003, 10, -4 },
{ -14034, 10, -4 },
{ -14034, 10, -4 },
{ 14848, 10, -4 },
{ 42754, 10, -4 },
{ -1067, 10, -4 },
{ -20683, 10, -4 },
{ -36883, 10, -4 },
{ -36883, 10, -4 },
{ -18414, 10, -4 },
{ -26883, 10, -4 },
{ -29153, 10, -4 },
{ -44983, 10, -4 },
{ 16542, 10, -4 },
{ 44447, 10, -4 },
{ 6217, 10, -4 },
{ 12417, 10, -4 },
{ 6217, 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,
6,
6,
7,
9,
9,
11,
11,
12,
13,
16,
17,
19,
20,
22,
24,
25
},
aid2 {
14,
18,
12,
14,
4,
16,
17,
13,
19,
18,
20,
24,
25,
22,
26,
26,
27,
27
}
}
}
}
}
},
charge 0,
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 { 5, 10, 2 }
},
{
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 4
},
{
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 7
},
{
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
38098894186688886022E19B91942008689502C8C8271080800E04000000000200000800000000
040000000000000000'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 "N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-
2-yl]-N-(2-ethylphenyl)acetamide"
},
{
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-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-2-thiaz
olyl]-N-(2-ethylphenyl)acetamide"
},
{
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 "N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]m
ethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide"
},
{
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 "N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thi
azol-2-yl]-N-(2-ethylphenyl)acetamide"
},
{
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 "N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thi
azol-2-yl]-N-(2-ethylphenyl)ethanamide"
},
{
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-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-
2-yl]-N-(2-ethylphenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24ClN3OS/c1-4-17-7-5-6-8-21(17)26(16(3)27)22-
25-20(14-28-22)13-24-15(2)18-9-11-19(23)12-10-18/h5-12,14-15,24H,4,13H2,1-3H3/
t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IHGYKUYCVQCWBH-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "413.1328613"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=CC=C1N(C2=NC(=CS2)CNC(C)C3=CC=C(C=C3)Cl)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 "CCC1=CC=CC=C1N(C2=NC(=CS2)CN[C@H](C)C3=CC=C(C=C3)Cl)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 { 735, 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 "413.1328613"
}
},
count {
heavy-atom 28,
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
}
}
}