PC-Compounds ::= {
{
id {
id cid 52490799
},
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
},
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,
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,
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,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
18,
28,
19,
29,
8,
9,
13,
6,
17,
22,
7,
17,
7,
10,
14,
31,
11,
32,
33,
12,
15,
12,
34,
35,
16,
17,
36,
37,
20,
21,
18,
38,
19,
39,
19,
23,
40,
24,
41,
25,
42,
43,
26,
44,
26,
45,
27,
46,
47,
48,
30,
49,
50,
51,
52,
53,
57,
58,
59,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 10,
bottom 14,
below 31,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
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 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 83575, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 85654, 10, -4 },
{ 63981, 10, -4 },
{ 95165, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 97244, 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 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 77827, 10, -4 },
{ 8029, 10, -3 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 84792, 10, -4 },
{ 79458, 10, -4 },
{ 63981, 10, -4 },
{ 96028, 10, -4 },
{ 101361, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 103309, 10, -4 },
{ 98533, 10, -4 },
{ 9118, 10, -3 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ -7386, 10, -4 },
{ 13097, 10, -4 },
{ -2145, 10, -4 },
{ 78, 10, -2 },
{ -6212, 10, -4 },
{ 988, 10, -3 },
{ 1219, 10, -4 },
{ -7145, 10, -4 },
{ 7855, 10, -4 },
{ -2145, 10, -4 },
{ 12855, 10, -4 },
{ 7855, 10, -4 },
{ -7145, 10, -4 },
{ -17145, 10, -4 },
{ -7491, 10, -4 },
{ 13202, 10, -4 },
{ -2145, 10, -4 },
{ -2353, 10, -4 },
{ 8063, 10, -4 },
{ -22145, 10, -4 },
{ -22145, 10, -4 },
{ 14492, 10, -4 },
{ -32145, 10, -4 },
{ -32145, 10, -4 },
{ 24273, 10, -4 },
{ -37145, 10, -4 },
{ 27363, 10, -4 },
{ -242, 10, -3 },
{ 23097, 10, -4 },
{ 37145, 10, -4 },
{ -10245, 10, -4 },
{ 6779, 10, -4 },
{ 13681, 10, -4 },
{ 17605, 10, -4 },
{ 17605, 10, -4 },
{ -11894, 10, -4 },
{ -11894, 10, -4 },
{ -13691, 10, -4 },
{ 19401, 10, -4 },
{ -19045, 10, -4 },
{ -19045, 10, -4 },
{ 16814, 10, -4 },
{ 9234, 10, -4 },
{ -35245, 10, -4 },
{ -35245, 10, -4 },
{ 30413, 10, -4 },
{ 2449, 10, -3 },
{ -43345, 10, -4 },
{ 21224, 10, -4 },
{ 27147, 10, -4 },
{ 2962, 10, -4 },
{ 66, 10, -3 },
{ -7801, 10, -4 },
{ 35856, 10, -4 },
{ 43209, 10, -4 },
{ 38434, 10, -4 },
{ 23073, 10, -4 },
{ 29297, 10, -4 },
{ 2312, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
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,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 518, 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 8
},
{
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 "(1R)-2-[(1-butyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phen
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 "(1R)-2-[(1-butyl-5-tetrazolyl)methyl]-6,7-dimethoxy-1-phen
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 "(1R)-2-[(1-butyltetrazol-5-yl)methyl]-6,7-dimethoxy
-1-phenyl-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 "(1R)-2-[(1-butyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phen
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 "(1R)-2-[(1-butyl-1,2,3,4-tetrazol-5-yl)methyl]-6,7-dimetho
xy-1-phenyl-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 "(1R)-2-[(1-butyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phen
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/C23H29N5O2/c1-4-5-12-28-22(24-25-26-28)16-27-13-1
1-18-14-20(29-2)21(30-3)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-15,23H,4-5,11
-13,16H2,1-3H3/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LTKWACRIPMICPR-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "407.23212518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=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 "CCCCN1C(=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 "407.23212518"
}
},
count {
heavy-atom 30,
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
}
}
}