PC-Compounds ::= {
{
id {
id cid 51361488
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
18,
35,
12,
13,
30,
36,
8,
9,
13,
12,
16,
42,
10,
17,
10,
12,
37,
11,
38,
39,
14,
15,
40,
41,
18,
19,
20,
23,
24,
17,
21,
22,
29,
25,
43,
26,
44,
27,
45,
28,
46,
31,
47,
32,
48,
30,
49,
30,
50,
28,
51,
52,
34,
53,
33,
54,
33,
55,
56,
35,
57,
58,
59,
60,
61
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 12,
below 37,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 34122, 10, -4 },
{ 63104, 10, -4 },
{ 55, 10, -1 },
{ 44399, 10, -4 },
{ 55, 10, -1 },
{ 79088, 10, -4 },
{ 79088, 10, -4 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 69339, 10, -4 },
{ 4, 10, 0 },
{ 69339, 10, -4 },
{ 5, 10, 0 },
{ 63104, 10, -4 },
{ 35, 10, -1 },
{ 86906, 10, -4 },
{ 86906, 10, -4 },
{ 4, 10, 0 },
{ 66757, 10, -4 },
{ 53216, 10, -4 },
{ 95846, 10, -4 },
{ 95846, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 60522, 10, -4 },
{ 46981, 10, -4 },
{ 104907, 10, -4 },
{ 104907, 10, -4 },
{ 34122, 10, -4 },
{ 50634, 10, -4 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 24612, 10, -4 },
{ 24612, 10, -4 },
{ 48053, 10, -4 },
{ 61701, 10, -4 },
{ 48923, 10, -4 },
{ 55826, 10, -4 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 80468, 10, -4 },
{ 72888, 10, -4 },
{ 5095, 10, -3 },
{ 95774, 10, -4 },
{ 95774, 10, -4 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 62788, 10, -4 },
{ 4085, 10, -3 },
{ 110264, 10, -4 },
{ 110264, 10, -4 },
{ 36038, 10, -4 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 19596, 10, -4 },
{ 19596, 10, -4 },
{ 42281, 10, -4 },
{ 50318, 10, -4 },
{ 53824, 10, -4 }
},
y {
{ 16706, 10, -4 },
{ 32964, 10, -4 },
{ 33456, 10, -4 },
{ -24147, 10, -4 },
{ 16136, 10, -4 },
{ 2737, 10, -3 },
{ 4901, 10, -4 },
{ 16136, 10, -4 },
{ 7475, 10, -4 },
{ 7126, 10, -4 },
{ 7475, 10, -4 },
{ 25145, 10, -4 },
{ 24796, 10, -4 },
{ -692, 10, -4 },
{ -1185, 10, -4 },
{ 21136, 10, -4 },
{ 11136, 10, -4 },
{ 24796, 10, -4 },
{ -10001, 10, -4 },
{ 798, 10, -4 },
{ 26482, 10, -4 },
{ 5789, 10, -4 },
{ -1185, 10, -4 },
{ -9845, 10, -4 },
{ -1782, 10, -3 },
{ -702, 10, -3 },
{ 21344, 10, -4 },
{ 10927, 10, -4 },
{ 32886, 10, -4 },
{ -16329, 10, -4 },
{ -9845, 10, -4 },
{ -18505, 10, -4 },
{ -18505, 10, -4 },
{ 29796, 10, -4 },
{ 19796, 10, -4 },
{ -33456, 10, -4 },
{ 21385, 10, -4 },
{ 137, 10, -3 },
{ 5355, 10, -4 },
{ 13581, 10, -4 },
{ 9596, 10, -4 },
{ 33415, 10, -4 },
{ -10925, 10, -4 },
{ 6569, 10, -4 },
{ 32682, 10, -4 },
{ -411, 10, -4 },
{ 4184, 10, -4 },
{ -9845, 10, -4 },
{ -23591, 10, -4 },
{ -6096, 10, -4 },
{ 24464, 10, -4 },
{ 7807, 10, -4 },
{ 38783, 10, -4 },
{ -9845, 10, -4 },
{ -23875, 10, -4 },
{ -23875, 10, -4 },
{ 3344, 10, -3 },
{ 16152, 10, -4 },
{ -35721, 10, -4 },
{ -39228, 10, -4 },
{ -31191, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
29,
31,
32,
34
},
aid2 {
18,
35,
5,
19,
20,
23,
24,
17,
21,
22,
29,
25,
26,
27,
28,
31,
32,
30,
30,
28,
34,
33,
33,
35
}
}
}
}
}
},
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 { 791, 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 5
},
{
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 '00000371E07B30004000000000000000000000000001200000003060
C000040000000001D400001E04100000000C2CC5D806B2C783C00408AC0325725400830880252A
10488819BE7CD80C66B2E4B5BB94312864D611E8E98798C8A08E20000000000000204000000000
000040000000000000'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-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide"
},
{
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-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-(2-phenylethyl)-2-thiophenecarboxamide"
},
{
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-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzod
iazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide"
},
{
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-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin
-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide"
},
{
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-(4-methoxyphenyl)-2-oxidanylidene-1,3-dihydro-1,5-ben
zodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide"
},
{
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-keto-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepi
n-3-yl]-N-phenethyl-thiophene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H25N3O3S/c1-35-22-15-13-21(14-16-22)26-27(28(3
3)31-24-11-6-5-10-23(24)30-26)32(29(34)25-12-7-19-36-25)18-17-20-8-3-2-4-9-20/
h2-16,19,27H,17-18H2,1H3,(H,31,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XCSQHZXKMDLUNT-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 { 56, 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 "495.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(CCC4=CC=CC=C4)C(=O
)C5=CC=CS5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(CCC4=CC=CC=C4)C(=O
)C5=CC=CS5"
},
{
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 { 992, 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 "495.16166284"
}
},
count {
heavy-atom 36,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}