PC-Compounds ::= {
{
id {
id cid 52227649
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
21,
28,
22,
29,
5,
8,
13,
11,
12,
14,
7,
7,
13,
9,
10,
30,
10,
31,
32,
33,
34,
15,
18,
35,
13,
36,
37,
16,
38,
39,
17,
19,
17,
40,
41,
20,
23,
24,
21,
42,
22,
43,
22,
25,
44,
26,
45,
27,
46,
27,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 18,
bottom 15,
below 35,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 91007, 10, -4 },
{ 72641, 10, -4 },
{ 100788, 10, -4 },
{ 99097, 10, -4 },
{ 105788, 10, -4 },
{ 83575, 10, -4 },
{ 80485, 10, -4 },
{ 73794, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 80761, 10, -4 },
{ 85959, 10, -4 },
{ 76668, 10, -4 },
{ 68536, 10, -4 },
{ 71471, 10, -4 },
{ 6935, 10, -3 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ -815, 10, -4 },
{ 19668, 10, -4 },
{ 14372, 10, -4 },
{ 4426, 10, -4 },
{ 16451, 10, -4 },
{ 359, 10, -4 },
{ 7791, 10, -4 },
{ 21063, 10, -4 },
{ 30574, 10, -4 },
{ 23142, 10, -4 },
{ -574, 10, -4 },
{ -574, 10, -4 },
{ 4426, 10, -4 },
{ 14426, 10, -4 },
{ 4426, 10, -4 },
{ 19426, 10, -4 },
{ 14426, 10, -4 },
{ -10574, 10, -4 },
{ -92, 10, -3 },
{ 19773, 10, -4 },
{ 4218, 10, -4 },
{ 14635, 10, -4 },
{ -15574, 10, -4 },
{ -15574, 10, -4 },
{ -25574, 10, -4 },
{ -25574, 10, -4 },
{ -30574, 10, -4 },
{ 4152, 10, -4 },
{ 29668, 10, -4 },
{ 15539, 10, -4 },
{ 33484, 10, -4 },
{ 35459, 10, -4 },
{ 26428, 10, -4 },
{ 17394, 10, -4 },
{ -3674, 10, -4 },
{ -5323, 10, -4 },
{ -5323, 10, -4 },
{ 1335, 10, -3 },
{ 20253, 10, -4 },
{ 24176, 10, -4 },
{ 24176, 10, -4 },
{ -712, 10, -3 },
{ 25973, 10, -4 },
{ -12474, 10, -4 },
{ -12474, 10, -4 },
{ -28674, 10, -4 },
{ -28674, 10, -4 },
{ -36774, 10, -4 },
{ 9533, 10, -4 },
{ 7231, 10, -4 },
{ -123, 10, -3 },
{ 29644, 10, -4 },
{ 35868, 10, -4 },
{ 29692, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
6,
11,
15,
15,
17,
18,
18,
19,
20,
21,
23,
24,
25,
26
},
aid2 {
5,
13,
7,
7,
13,
18,
17,
19,
20,
23,
24,
21,
22,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 541, 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 6
},
{
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 '00000371E07BB0000000000000000000000018000001600000003C60
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)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-
1-phenyl-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)-2-[(1-cyclopropyl-5-tetrazolyl)methyl]-6,7-dimethoxy-
1-phenyl-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)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dim
ethoxy-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 "(1S)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-
1-phenyl-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)-2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)methyl]-6,7-d
imethoxy-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 "(1S)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-
1-phenyl-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/C22H25N5O2/c1-28-19-12-16-10-11-26(14-21-23-24-25
-27(21)17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)29-2/h3-7,12-13,17,22H,8-11
,14H2,1-2H3/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 "RYIVBJXJTPZQKZ-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 { 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 "391.20082506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2[C@@H](N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=C5)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 "391.20082506"
}
},
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
}
}
}