PC-Compounds ::= {
{
id {
id cid 60157552
},
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
},
element {
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
7,
7,
7,
8,
8,
8,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
4,
7,
9,
8,
14,
39,
10,
16,
6,
6,
9,
11,
12,
13,
9,
10,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
15,
17,
16,
19,
18,
20,
40,
22,
23,
21,
41,
21,
42,
43,
24,
44,
25,
45,
26,
46,
26,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 27,
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
},
conformers {
{
x {
{ 33855, 10, -4 },
{ 59829, 10, -4 },
{ 5008, 10, -3 },
{ 30341, 10, -4 },
{ 46505, 10, -4 },
{ 38159, 10, -4 },
{ 28346, 10, -4 },
{ 5008, 10, -3 },
{ 43845, 10, -4 },
{ 45741, 10, -4 },
{ 22837, 10, -4 },
{ 2, 10, 0 },
{ 36692, 10, -4 },
{ 67647, 10, -4 },
{ 67647, 10, -4 },
{ 59829, 10, -4 },
{ 76586, 10, -4 },
{ 62054, 10, -4 },
{ 76586, 10, -4 },
{ 85647, 10, -4 },
{ 85647, 10, -4 },
{ 7161, 10, -3 },
{ 54723, 10, -4 },
{ 73835, 10, -4 },
{ 56949, 10, -4 },
{ 66504, 10, -4 },
{ 52127, 10, -4 },
{ 40893, 10, -4 },
{ 40893, 10, -4 },
{ 28011, 10, -4 },
{ 19421, 10, -4 },
{ 17662, 10, -4 },
{ 16584, 10, -4 },
{ 14826, 10, -4 },
{ 23416, 10, -4 },
{ 40107, 10, -4 },
{ 41866, 10, -4 },
{ 33276, 10, -4 },
{ 61208, 10, -4 },
{ 76515, 10, -4 },
{ 76515, 10, -4 },
{ 91005, 10, -4 },
{ 91005, 10, -4 },
{ 76155, 10, -4 },
{ 48799, 10, -4 },
{ 7976, 10, -3 },
{ 52404, 10, -4 },
{ 67884, 10, -4 }
},
y {
{ -20632, 10, -4 },
{ -15488, 10, -4 },
{ 4757, 10, -4 },
{ -29995, 10, -4 },
{ -30721, 10, -4 },
{ -3623, 10, -3 },
{ -12287, 10, -4 },
{ -13263, 10, -4 },
{ -21081, 10, -4 },
{ -4253, 10, -4 },
{ -3941, 10, -4 },
{ -17796, 10, -4 },
{ -6778, 10, -4 },
{ -9253, 10, -4 },
{ 747, 10, -4 },
{ 6982, 10, -4 },
{ -146, 10, -2 },
{ 16731, 10, -4 },
{ 6094, 10, -4 },
{ -9461, 10, -4 },
{ 955, 10, -4 },
{ 19679, 10, -4 },
{ 23533, 10, -4 },
{ 29428, 10, -4 },
{ 33282, 10, -4 },
{ 3623, 10, -3 },
{ -19115, 10, -4 },
{ -387, 10, -4 },
{ -8119, 10, -4 },
{ -525, 10, -4 },
{ 1233, 10, -4 },
{ -7357, 10, -4 },
{ -12621, 10, -4 },
{ -21211, 10, -4 },
{ -2297, 10, -3 },
{ -11952, 10, -4 },
{ -3362, 10, -4 },
{ -1603, 10, -4 },
{ -21532, 10, -4 },
{ -20799, 10, -4 },
{ 12293, 10, -4 },
{ -12582, 10, -4 },
{ 4076, 10, -4 },
{ 15462, 10, -4 },
{ 21705, 10, -4 },
{ 31255, 10, -4 },
{ 37499, 10, -4 },
{ 42274, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
5,
5,
8,
14,
14,
15,
17,
18,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
4,
9,
6,
6,
9,
9,
15,
17,
19,
20,
22,
23,
21,
21,
24,
25,
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 { 507, 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 3
},
{
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 '00000371E07B80000000000000000000000000000001600000003060
0000040000000001D000001C00180000000CA8C11B0433D086C80000A203266264008200032102
801D88803864988860A2C0D991942008609002C8C8071080C00E00000000000200000000000000
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 "2-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-
benzodiazepine"
},
{
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-(1-tert-butyl-5-tetrazolyl)-5-phenyl-2,3-dihydro-1H-1,4-
benzodiazepine"
},
{
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-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-
1H-1,4-benzodiazepine"
},
{
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-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-
benzodiazepine"
},
{
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 "2-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-5-phenyl-2,3-dihydr
o-1H-1,4-benzodiazepine"
},
{
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-(1-tert-butyltetrazol-5-yl)-5-phenyl-2,3-dihydro-1H-1,4-
benzodiazepine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N6/c1-20(2,3)26-19(23-24-25-26)17-13-21-18(
14-9-5-4-6-10-14)15-11-7-8-12-16(15)22-17/h4-12,17,22H,13H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VGMZJAFGVMRCRD-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 { 31, 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 "346.19059473"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1C(=NN=N1)C2CN=C(C3=CC=CC=C3N2)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1C(=NN=N1)C2CN=C(C3=CC=CC=C3N2)C4=CC=CC=C4"
},
{
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 { 68, 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 "346.19059473"
}
},
count {
heavy-atom 26,
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
}
}
}