PC-Compounds ::= {
{
id {
id cid 52549365
},
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
},
element {
o,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
16,
26,
29,
28,
30,
12,
16,
37,
6,
7,
19,
22,
8,
22,
10,
11,
12,
31,
11,
32,
33,
34,
35,
13,
36,
14,
15,
17,
38,
18,
39,
19,
20,
40,
20,
41,
42,
43,
21,
44,
45,
46,
23,
24,
25,
26,
47,
27,
48,
28,
28,
49,
50,
51,
52,
53,
54,
55
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 9,
bottom 13,
below 36,
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
},
conformers {
{
x {
{ 49116, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33292, 10, -4 },
{ 40981, 10, -4 },
{ 37891, 10, -4 },
{ 50981, 10, -4 },
{ 54071, 10, -4 },
{ 31482, 10, -4 },
{ 30437, 10, -4 },
{ 22346, 10, -4 },
{ 3736, 10, -3 },
{ 47305, 10, -4 },
{ 51372, 10, -4 },
{ 53183, 10, -4 },
{ 3917, 10, -3 },
{ 61318, 10, -4 },
{ 63128, 10, -4 },
{ 35103, 10, -4 },
{ 67195, 10, -4 },
{ 77141, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3727, 10, -3 },
{ 36396, 10, -4 },
{ 27719, 10, -4 },
{ 17887, 10, -4 },
{ 1888, 10, -3 },
{ 41004, 10, -4 },
{ 27126, 10, -4 },
{ 47728, 10, -4 },
{ 50661, 10, -4 },
{ 63839, 10, -4 },
{ 66772, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 77789, 10, -4 },
{ 83307, 10, -4 },
{ 76493, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 22222, 10, -4 },
{ -41438, 10, -4 },
{ -51438, 10, -4 },
{ 29267, 10, -4 },
{ 3951, 10, -4 },
{ -556, 10, -3 },
{ 3951, 10, -4 },
{ -556, 10, -3 },
{ 46492, 10, -4 },
{ 56438, 10, -4 },
{ 5056, 10, -3 },
{ 38402, 10, -4 },
{ 39447, 10, -4 },
{ 48583, 10, -4 },
{ 31357, 10, -4 },
{ 21176, 10, -4 },
{ 49628, 10, -4 },
{ 32402, 10, -4 },
{ 12041, 10, -4 },
{ 41538, 10, -4 },
{ 42583, 10, -4 },
{ -11438, 10, -4 },
{ -21438, 10, -4 },
{ -26438, 10, -4 },
{ -26438, 10, -4 },
{ -36438, 10, -4 },
{ -36438, 10, -4 },
{ -41438, 10, -4 },
{ -36438, 10, -4 },
{ -56438, 10, -4 },
{ 48714, 10, -4 },
{ 58146, 10, -4 },
{ 6201, 10, -3 },
{ 54867, 10, -4 },
{ 4542, 10, -3 },
{ 33386, 10, -4 },
{ 28619, 10, -4 },
{ 53599, 10, -4 },
{ 25693, 10, -4 },
{ 55292, 10, -4 },
{ 27387, 10, -4 },
{ 15508, 10, -4 },
{ 7581, 10, -4 },
{ 36417, 10, -4 },
{ 43231, 10, -4 },
{ 48749, 10, -4 },
{ -23338, 10, -4 },
{ -23338, 10, -4 },
{ -39538, 10, -4 },
{ -31068, 10, -4 },
{ -33338, 10, -4 },
{ -41807, 10, -4 },
{ -61807, 10, -4 },
{ -59538, 10, -4 },
{ -51068, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
12,
13,
13,
14,
15,
17,
18,
23,
23,
24,
25,
26,
27
},
aid2 {
6,
7,
22,
8,
22,
4,
14,
15,
17,
18,
20,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 567, 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 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 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 '00000371E07BB0000000000000000000000018000001600000003060
0000000000000001D000001E00180000000D2CC19B06331686C00400AA022372300092080220A0
001C88A0AE8C980D66A284B11B94302A64DE118AA807B0D0D00E6000010000004000C000020000
008000000000000000'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 "N-[(S)-cyclopropyl(p-tolyl)methyl]-2-[5-(3,4-dimethoxyphen
yl)tetrazol-2-yl]acetamide"
},
{
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 "N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimet
hoxyphenyl)-2-tetrazolyl]acetamide"
},
{
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 "N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2
-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide"
},
{
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 "N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimet
hoxyphenyl)tetrazol-2-yl]acetamide"
},
{
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 "N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimet
hoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamide"
},
{
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 "N-[(S)-cyclopropyl(p-tolyl)methyl]-2-[5-(3,4-dimethoxyphen
yl)tetrazol-2-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25N5O3/c1-14-4-6-15(7-5-14)21(16-8-9-16)23-20
(28)13-27-25-22(24-26-27)17-10-11-18(29-2)19(12-17)30-3/h4-7,10-12,16,21H,8-9,
13H2,1-3H3,(H,23,28)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYGDFVJJNKEKID-OAQYLSRUSA-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 "407.19573968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25N5O3"
},
{
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 "CC1=CC=C(C=C1)C(C2CC2)NC(=O)CN3N=C(N=N3)C4=CC(=C(C=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 "CC1=CC=C(C=C1)[C@H](C2CC2)NC(=O)CN3N=C(N=N3)C4=CC(=C(C=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 { 912, 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 "407.19573968"
}
},
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
}
}
}