PC-Compounds ::= {
{
id {
id cid 31419930
},
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
},
element {
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
18,
28,
19,
29,
8,
9,
13,
6,
17,
22,
7,
17,
7,
10,
14,
30,
11,
31,
32,
12,
15,
12,
33,
34,
16,
17,
35,
36,
20,
21,
18,
37,
19,
38,
19,
23,
39,
24,
40,
26,
41,
42,
25,
43,
25,
44,
45,
27,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 14,
bottom 10,
below 30,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 72641, 10, -4 },
{ 91007, 10, -4 },
{ 99097, 10, -4 },
{ 100788, 10, -4 },
{ 105788, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 89962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 83575, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 85654, 10, -4 },
{ 95165, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 6935, 10, -3 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 77827, 10, -4 },
{ 8029, 10, -3 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 84792, 10, -4 },
{ 79458, 10, -4 },
{ 97081, 10, -4 },
{ 101062, 10, -4 },
{ 93249, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ -2496, 10, -4 },
{ 17987, 10, -4 },
{ 2746, 10, -4 },
{ 12691, 10, -4 },
{ -1321, 10, -4 },
{ 1477, 10, -3 },
{ 611, 10, -3 },
{ -2254, 10, -4 },
{ 12746, 10, -4 },
{ 2746, 10, -4 },
{ 17746, 10, -4 },
{ 12746, 10, -4 },
{ -2254, 10, -4 },
{ -12254, 10, -4 },
{ -2601, 10, -4 },
{ 18092, 10, -4 },
{ 2746, 10, -4 },
{ 2538, 10, -4 },
{ 12954, 10, -4 },
{ -17254, 10, -4 },
{ -17254, 10, -4 },
{ 19382, 10, -4 },
{ -27254, 10, -4 },
{ -27254, 10, -4 },
{ -32254, 10, -4 },
{ 29164, 10, -4 },
{ 32254, 10, -4 },
{ 2471, 10, -4 },
{ 27987, 10, -4 },
{ -5354, 10, -4 },
{ 11669, 10, -4 },
{ 18572, 10, -4 },
{ 22495, 10, -4 },
{ 22495, 10, -4 },
{ -7004, 10, -4 },
{ -7004, 10, -4 },
{ -88, 10, -2 },
{ 24292, 10, -4 },
{ -14154, 10, -4 },
{ -14154, 10, -4 },
{ 21705, 10, -4 },
{ 14124, 10, -4 },
{ -30354, 10, -4 },
{ -30354, 10, -4 },
{ -38454, 10, -4 },
{ 35304, 10, -4 },
{ 2938, 10, -3 },
{ 26357, 10, -4 },
{ 3417, 10, -3 },
{ 38151, 10, -4 },
{ 7852, 10, -4 },
{ 555, 10, -3 },
{ -291, 10, -3 },
{ 27963, 10, -4 },
{ 34187, 10, -4 },
{ 28011, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
8,
10,
10,
12,
14,
14,
15,
16,
18,
20,
21,
23,
24
},
aid2 {
6,
17,
7,
17,
7,
14,
12,
15,
16,
20,
21,
18,
19,
19,
23,
24,
25,
25
}
}
}
}
}
},
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 { 504, 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 6
},
{
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 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 '00000371E07BB0000000000000000000000000000001600000003C60
80000000000000B1D000001E00080000000C2CC19B06331687080400A2022262240082080320A0
801DC8001E8C888D662284B91B94302A64C0138AA807B0D0F30EA0000100001040004000020000
208000000000000000'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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyltetrazol-5-yl)meth
yl]-3,4-dihydro-1H-isoquinoline"
},
{
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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyl-5-tetrazolyl)meth
yl]-3,4-dihydro-1H-isoquinoline"
},
{
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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyltetrazol-5-
yl)methyl]-3,4-dihydro-1H-isoquinoline"
},
{
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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyltetrazol-5-yl)meth
yl]-3,4-dihydro-1H-isoquinoline"
},
{
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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyl-1,2,3,4-tetrazol-
5-yl)methyl]-3,4-dihydro-1H-isoquinoline"
},
{
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 "(1S)-6,7-dimethoxy-1-phenyl-2-[(1-propyltetrazol-5-yl)meth
yl]-3,4-dihydro-1H-isoquinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27N5O2/c1-4-11-27-21(23-24-25-27)15-26-12-10-
17-13-19(28-2)20(29-3)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-14,22H,4,10-12,15
H2,1-3H3/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FHZXWGCKAIZVPC-QFIPXVFZSA-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 "393.21647512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C(=NN=N1)CN2CCC3=CC(=C(C=C3C2C4=CC=CC=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C(=NN=N1)CN2CCC3=CC(=C(C=C3[C@@H]2C4=CC=CC=C4)OC)OC"
},
{
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 { 653, 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 "393.21647512"
}
},
count {
heavy-atom 29,
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
}
}
}