PC-Compounds ::= {
{
id {
id cid 8636034
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26
},
aid2 {
19,
14,
15,
20,
7,
9,
28,
14,
18,
20,
11,
14,
8,
10,
27,
12,
13,
11,
29,
30,
31,
32,
33,
15,
16,
34,
17,
35,
36,
19,
37,
19,
38,
21,
22,
25,
23,
39,
24,
40,
26,
41,
26,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 10,
below 27,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 56808, 10, -4 },
{ 69942, 10, -4 },
{ 3732, 10, -3 },
{ 71753, 10, -4 },
{ 55116, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 61808, 10, -4 },
{ 47026, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 77631, 10, -4 },
{ 2866, 10, -3 },
{ 7582, 10, -3 },
{ 73563, 10, -4 },
{ 87576, 10, -4 },
{ 79441, 10, -4 },
{ 93454, 10, -4 },
{ 85765, 10, -4 },
{ 89386, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 42419, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 67397, 10, -4 },
{ 90098, 10, -4 },
{ 76919, 10, -4 },
{ 9962, 10, -3 },
{ 85117, 10, -4 },
{ 91931, 10, -4 },
{ 86413, 10, -4 },
{ 93031, 10, -4 }
},
y {
{ -43817, 10, -4 },
{ 28207, 10, -4 },
{ 1276, 10, -4 },
{ 1183, 10, -4 },
{ 18502, 10, -4 },
{ 12115, 10, -4 },
{ -3817, 10, -4 },
{ -13817, 10, -4 },
{ 11183, 10, -4 },
{ 1183, 10, -4 },
{ 16183, 10, -4 },
{ -18817, 10, -4 },
{ -18817, 10, -4 },
{ 19547, 10, -4 },
{ 26128, 10, -4 },
{ -28817, 10, -4 },
{ -28817, 10, -4 },
{ 26592, 10, -4 },
{ -33817, 10, -4 },
{ 9366, 10, -4 },
{ 35727, 10, -4 },
{ 25546, 10, -4 },
{ 43817, 10, -4 },
{ 33637, 10, -4 },
{ 8321, 10, -4 },
{ 42772, 10, -4 },
{ 2383, 10, -4 },
{ -1917, 10, -4 },
{ 17009, 10, -4 },
{ 10106, 10, -4 },
{ 6552, 10, -4 },
{ 4283, 10, -4 },
{ -4187, 10, -4 },
{ -15717, 10, -4 },
{ -15717, 10, -4 },
{ 30276, 10, -4 },
{ -31917, 10, -4 },
{ -31917, 10, -4 },
{ 36375, 10, -4 },
{ 19882, 10, -4 },
{ 49481, 10, -4 },
{ 32988, 10, -4 },
{ 2155, 10, -4 },
{ 7673, 10, -4 },
{ 14487, 10, -4 },
{ 47788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
8,
8,
11,
12,
13,
16,
17,
18,
18,
21,
22,
23,
24
},
aid2 {
14,
15,
11,
14,
4,
12,
13,
15,
16,
17,
19,
19,
21,
22,
23,
24,
26,
26
}
}
}
}
}
},
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 { 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 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 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 "N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-
2-yl]-N-phenyl-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-phenylacetamide"
},
{
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-phenylacetamide"
},
{
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-phenylacetamide"
},
{
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-phenyl-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-phenyl-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/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/t14-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFKZIHMDZLYILF-CQSZACIVSA-N"
},
{
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 "385.1015611"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.9"
},
{
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)NCC2=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)NCC2=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 { 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 "385.1015611"
}
},
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
}
}
}