PC-Compounds ::= {
{
id {
id cid 9824461
},
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 {
br,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
22,
23,
28,
23,
9,
11,
15,
8,
13,
9,
16,
19,
26,
9,
10,
29,
14,
30,
31,
12,
17,
13,
18,
19,
23,
32,
33,
16,
34,
20,
21,
35,
22,
36,
24,
37,
38,
39,
22,
40,
25,
41,
27,
42,
27,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 9,
below 29,
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 {
{ 2, 10, 0 },
{ 95003, 10, -4 },
{ 98857, 10, -4 },
{ 58374, 10, -4 },
{ 63374, 10, -4 },
{ 74235, 10, -4 },
{ 39063, 10, -4 },
{ 69609, 10, -4 },
{ 67384, 10, -4 },
{ 79358, 10, -4 },
{ 49365, 10, -4 },
{ 47139, 10, -4 },
{ 53374, 10, -4 },
{ 82306, 10, -4 },
{ 59734, 10, -4 },
{ 69517, 10, -4 },
{ 41839, 10, -4 },
{ 37234, 10, -4 },
{ 49036, 10, -4 },
{ 73856, 10, -4 },
{ 31862, 10, -4 },
{ 29544, 10, -4 },
{ 92055, 10, -4 },
{ 54669, 10, -4 },
{ 5033, 10, -3 },
{ 34725, 10, -4 },
{ 40358, 10, -4 },
{ 104752, 10, -4 },
{ 71657, 10, -4 },
{ 79668, 10, -4 },
{ 8551, 10, -3 },
{ 81997, 10, -4 },
{ 76154, 10, -4 },
{ 5526, 10, -3 },
{ 43288, 10, -4 },
{ 35925, 10, -4 },
{ 6827, 10, -3 },
{ 76546, 10, -4 },
{ 79442, 10, -4 },
{ 27334, 10, -4 },
{ 60851, 10, -4 },
{ 53822, 10, -4 },
{ 28542, 10, -4 },
{ 37668, 10, -4 },
{ 106132, 10, -4 },
{ 110797, 10, -4 },
{ 103373, 10, -4 }
},
y {
{ -886, 10, -4 },
{ 23494, 10, -4 },
{ 6608, 10, -4 },
{ -14156, 10, -4 },
{ 775, 10, -3 },
{ -1702, 10, -3 },
{ 17507, 10, -4 },
{ -68, 10, -4 },
{ -9817, 10, -4 },
{ 2157, 10, -4 },
{ -9817, 10, -4 },
{ -68, 10, -4 },
{ 775, 10, -3 },
{ 11713, 10, -4 },
{ -24003, 10, -4 },
{ -2577, 10, -3 },
{ -17019, 10, -4 },
{ 3156, 10, -4 },
{ 1676, 10, -3 },
{ -3478, 10, -3 },
{ -14026, 10, -4 },
{ -387, 10, -3 },
{ 13938, 10, -4 },
{ 25022, 10, -4 },
{ 34032, 10, -4 },
{ 26517, 10, -4 },
{ 3478, 10, -3 },
{ 25719, 10, -4 },
{ 5784, 10, -4 },
{ -4035, 10, -4 },
{ 1386, 10, -4 },
{ 17905, 10, -4 },
{ 12484, 10, -4 },
{ -28296, 10, -4 },
{ -23047, 10, -4 },
{ 9216, 10, -4 },
{ -3747, 10, -3 },
{ -40366, 10, -4 },
{ -32089, 10, -4 },
{ -1826, 10, -3 },
{ 24559, 10, -4 },
{ 39155, 10, -4 },
{ 2698, 10, -3 },
{ 40366, 10, -4 },
{ 19675, 10, -4 },
{ 27099, 10, -4 },
{ 31764, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
7,
8,
11,
11,
12,
15,
17,
18,
19,
21,
24,
25,
26
},
aid2 {
9,
15,
9,
16,
19,
26,
10,
12,
17,
18,
16,
21,
22,
24,
22,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 601, 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 0
},
{
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 '00000371E07BB0000010000000000000000000000001600000003C40
0000040000000081F000001E0040000001AC28C19F063FD8970C1400A80336F76C0082802D3112
A409D8213874B88868F2C099919420086C8002C8CA37BC91C20E00002010000200000000402000
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 "methyl
3-[(4S)-8-bromo-2-methyl-6-(2-pyridyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-
yl]propanoate"
},
{
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 "3-[(4S)-8-bromo-2-methyl-6-(2-pyridinyl)-4H-imidazo[1,2-a]
[1,4]benzodiazepin-4-yl]propanoic acid methyl 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 "methyl
3-[(4S)-8-bromo-2-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]b
enzodiazepin-4-yl]propanoate"
},
{
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 "methyl
3-[(4S)-8-bromo-2-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4
-yl]propanoate"
},
{
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 "methyl
3-[(4S)-8-bromanyl-2-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepi
n-4-yl]propanoate"
},
{
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 "3-[(4S)-8-bromo-2-methyl-6-(2-pyridyl)-4H-imidazo[1,2-a][1
,4]benzodiazepin-4-yl]propionic acid methyl 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/C21H19BrN4O2/c1-13-12-26-18-8-6-14(22)11-15(18)20
(16-5-3-4-10-23-16)25-17(21(26)24-13)7-9-19(27)28-2/h3-6,8,10-12,17H,7,9H2,1-2
H3/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GHUYIIGPWBMOGY-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "438.06914"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19BrN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN2C3=C(C=C(C=C3)Br)C(=NC(C2=N1)CCC(=O)OC)C4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CN2C3=C(C=C(C=C3)Br)C(=N[C@H](C2=N1)CCC(=O)OC)C4=CC=CC
=N4"
},
{
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 { 694, 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 "438.06914"
}
},
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
}
}
}