PC-Compounds ::= {
{
id {
id cid 45281074
},
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,
60,
61
},
element {
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,
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,
2,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
26,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
25,
7,
9,
36,
4,
13,
22,
23,
22,
23,
24,
25,
53,
8,
12,
33,
11,
15,
10,
34,
35,
13,
37,
38,
14,
16,
39,
40,
41,
42,
43,
17,
19,
18,
44,
20,
45,
18,
46,
47,
21,
48,
21,
49,
50,
51,
25,
28,
29,
27,
28,
31,
30,
32,
52,
30,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 12,
below 33,
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,
60,
61
},
conformers {
{
x {
{ 61591, 10, -4 },
{ 108751, 10, -4 },
{ 91431, 10, -4 },
{ 82295, 10, -4 },
{ 80604, 10, -4 },
{ 59781, 10, -4 },
{ 117411, 10, -4 },
{ 117411, 10, -4 },
{ 108751, 10, -4 },
{ 100091, 10, -4 },
{ 126072, 10, -4 },
{ 126072, 10, -4 },
{ 100091, 10, -4 },
{ 126072, 10, -4 },
{ 108751, 10, -4 },
{ 135011, 10, -4 },
{ 117411, 10, -4 },
{ 108751, 10, -4 },
{ 135011, 10, -4 },
{ 144072, 10, -4 },
{ 144072, 10, -4 },
{ 90385, 10, -4 },
{ 75604, 10, -4 },
{ 49836, 10, -4 },
{ 65659, 10, -4 },
{ 35823, 10, -4 },
{ 29945, 10, -4 },
{ 45768, 10, -4 },
{ 43958, 10, -4 },
{ 34013, 10, -4 },
{ 31756, 10, -4 },
{ 2, 10, 0 },
{ 112042, 10, -4 },
{ 110872, 10, -4 },
{ 114857, 10, -4 },
{ 103382, 10, -4 },
{ 9797, 10, -3 },
{ 93985, 10, -4 },
{ 122972, 10, -4 },
{ 131441, 10, -4 },
{ 129172, 10, -4 },
{ 102211, 10, -4 },
{ 106197, 10, -4 },
{ 103382, 10, -4 },
{ 134939, 10, -4 },
{ 117411, 10, -4 },
{ 103382, 10, -4 },
{ 134939, 10, -4 },
{ 149429, 10, -4 },
{ 149429, 10, -4 },
{ 94993, 10, -4 },
{ 49413, 10, -4 },
{ 62303, 10, -4 },
{ 4648, 10, -3 },
{ 30368, 10, -4 },
{ 3742, 10, -3 },
{ 29234, 10, -4 },
{ 26092, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 }
},
y {
{ -1713, 10, -3 },
{ 6054, 10, -4 },
{ -23946, 10, -4 },
{ -19879, 10, -4 },
{ -35971, 10, -4 },
{ -34355, 10, -4 },
{ 11054, 10, -4 },
{ 21054, 10, -4 },
{ -3946, 10, -4 },
{ -8946, 10, -4 },
{ 26054, 10, -4 },
{ 6054, 10, -4 },
{ -18946, 10, -4 },
{ 36054, 10, -4 },
{ 26054, 10, -4 },
{ 20707, 10, -4 },
{ 41054, 10, -4 },
{ 36054, 10, -4 },
{ 414, 10, -2 },
{ 25846, 10, -4 },
{ 36262, 10, -4 },
{ -33892, 10, -4 },
{ -27311, 10, -4 },
{ -3331, 10, -3 },
{ -26265, 10, -4 },
{ -23129, 10, -4 },
{ -3122, 10, -3 },
{ -24175, 10, -4 },
{ -414, 10, -2 },
{ -40355, 10, -4 },
{ -13994, 10, -4 },
{ -30174, 10, -4 },
{ 14154, 10, -4 },
{ -9772, 10, -4 },
{ -287, 10, -3 },
{ 9154, 10, -4 },
{ -312, 10, -3 },
{ -10023, 10, -4 },
{ 684, 10, -4 },
{ 2954, 10, -4 },
{ 11423, 10, -4 },
{ -24772, 10, -4 },
{ -1787, 10, -3 },
{ 22954, 10, -4 },
{ 14507, 10, -4 },
{ 47254, 10, -4 },
{ 39154, 10, -4 },
{ 476, 10, -2 },
{ 22725, 10, -4 },
{ 39382, 10, -4 },
{ -3804, 10, -3 },
{ -19159, 10, -4 },
{ -40019, 10, -4 },
{ -47064, 10, -4 },
{ -45371, 10, -4 },
{ -11472, 10, -4 },
{ -833, 10, -3 },
{ -16516, 10, -4 },
{ -24008, 10, -4 },
{ -29526, 10, -4 },
{ -3634, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
5,
7,
8,
8,
11,
11,
14,
14,
15,
16,
17,
19,
20,
24,
24,
26,
26,
27,
29
},
aid2 {
4,
22,
23,
22,
23,
2,
11,
15,
14,
16,
17,
19,
18,
20,
18,
21,
21,
28,
29,
27,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.04.19"
},
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 { 601, 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 4
},
{
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 2
},
{
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 '00000371E07BA0000000000000000000000000000001600000003060
C0000000000000C1D400001E00180000000C28C19B0437D0C6C81000AA022773740092800B3382
A01DC880886488886822C0D9B1942008689C02C8C8071080C00E88000240001000001000048000
200000000000000000'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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthyl)ethyl]ami
no]propyl]-1,2,4-triazole-3-carboxamide"
},
{
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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthalenyl)ethyl
]amino]propyl]-1,2,4-triazole-3-carboxamide"
},
{
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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphtha
len-1-ylethyl]amino]propyl]-1,2,4-triazole-3-carboxamide"
},
{
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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]
amino]propyl]-1,2,4-triazole-3-carboxamide"
},
{
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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-naphthalen-1-ylethyl]
amino]propyl]-1,2,4-triazole-3-carboxamide"
},
{
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-(3,4-dimethylphenyl)-1-[3-[[(1R)-1-(1-naphthyl)ethyl]ami
no]propyl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H29N5O/c1-18-12-13-22(16-19(18)2)29-26(32)25-2
8-17-31(30-25)15-7-14-27-20(3)23-11-6-9-21-8-4-5-10-24(21)23/h4-6,8-13,16-17,2
0,27H,7,14-15H2,1-3H3,(H,29,32)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UVZFUWVYPXPUBZ-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "427.23721057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)C2=NN(C=N2)CCCNC(C)C3=CC=CC4=CC=CC=C4
3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)C2=NN(C=N2)CCCN[C@H](C)C3=CC=CC4=CC=C
C=C43)C"
},
{
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 { 718, 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 "427.23721057"
}
},
count {
heavy-atom 32,
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
}
}
}