PC-Compounds ::= {
{
id {
id cid 60192899
},
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
},
element {
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
12,
42,
13,
26,
29,
8,
9,
13,
10,
16,
37,
13,
21,
43,
8,
9,
11,
30,
10,
31,
12,
32,
33,
34,
14,
15,
35,
36,
18,
38,
19,
39,
17,
40,
41,
22,
23,
44,
20,
45,
20,
46,
47,
24,
25,
48,
49,
50,
51,
52,
53,
26,
54,
27,
55,
28,
28,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 12,
bottom 7,
below 32,
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,
57,
58,
59,
60
},
conformers {
{
x {
{ 262, 10, -2 },
{ 56931, 10, -4 },
{ 2229, 10, -3 },
{ 48271, 10, -4 },
{ 70342, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 55342, 10, -4 },
{ 412, 10, -2 },
{ 65342, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 80342, 10, -4 },
{ 85342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 95342, 10, -4 },
{ 80342, 10, -4 },
{ 30951, 10, -4 },
{ 48271, 10, -4 },
{ 30951, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 2229, 10, -3 },
{ 53999, 10, -4 },
{ 57715, 10, -4 },
{ 38827, 10, -4 },
{ 64266, 10, -4 },
{ 71168, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 67242, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 79266, 10, -4 },
{ 86168, 10, -4 },
{ 2, 10, 0 },
{ 34242, 10, -4 },
{ 88442, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 48271, 10, -4 },
{ 95342, 10, -4 },
{ 101542, 10, -4 },
{ 95342, 10, -4 },
{ 85712, 10, -4 },
{ 77242, 10, -4 },
{ 74973, 10, -4 },
{ 25581, 10, -4 },
{ 5364, 10, -3 },
{ 5364, 10, -3 },
{ 39611, 10, -4 },
{ 1609, 10, -3 },
{ 2229, 10, -3 },
{ 2849, 10, -3 }
},
y {
{ 2116, 10, -3 },
{ -9571, 10, -4 },
{ -39571, 10, -4 },
{ 5429, 10, -4 },
{ 2116, 10, -3 },
{ -9571, 10, -4 },
{ 19571, 10, -4 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 29571, 10, -4 },
{ 125, 10, -2 },
{ -4571, 10, -4 },
{ 34571, 10, -4 },
{ 34571, 10, -4 },
{ 2116, 10, -3 },
{ 2982, 10, -3 },
{ 44571, 10, -4 },
{ 44571, 10, -4 },
{ 49571, 10, -4 },
{ -19571, 10, -4 },
{ 2982, 10, -3 },
{ 38481, 10, -4 },
{ -24571, 10, -4 },
{ -24571, 10, -4 },
{ -34571, 10, -4 },
{ -34571, 10, -4 },
{ -39571, 10, -4 },
{ -49571, 10, -4 },
{ 21944, 10, -4 },
{ 6772, 10, -4 },
{ 6772, 10, -4 },
{ 6394, 10, -4 },
{ 1038, 10, -3 },
{ 1038, 10, -3 },
{ 6394, 10, -4 },
{ 2653, 10, -3 },
{ 31471, 10, -4 },
{ 31471, 10, -4 },
{ 15054, 10, -4 },
{ 1904, 10, -3 },
{ 2116, 10, -3 },
{ -6471, 10, -4 },
{ 3519, 10, -3 },
{ 47671, 10, -4 },
{ 47671, 10, -4 },
{ 55771, 10, -4 },
{ 2362, 10, -3 },
{ 2982, 10, -3 },
{ 3602, 10, -3 },
{ 41581, 10, -4 },
{ 4385, 10, -3 },
{ 35381, 10, -4 },
{ -21471, 10, -4 },
{ -21471, 10, -4 },
{ -37671, 10, -4 },
{ -45771, 10, -4 },
{ -49571, 10, -4 },
{ -55771, 10, -4 },
{ -49571, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
11,
11,
14,
15,
18,
19,
21,
21,
24,
25,
26,
27
},
aid2 {
11,
10,
12,
14,
15,
18,
19,
20,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 51, 10, 1 }
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000005800000000003060
00000000000000014000001E00100800000D2CE1980633C683C006008802244250008208002122
000888800E6C888E7622C4B19B9470286ED61BD8E827B0D0E30E80000002000000000000000400
000000000000000000'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 "(2R,3R,4R)-2-(hydroxymethyl)-4-[(isobutylamino)methyl]-N-(
3-methoxyphenyl)-3-phenyl-azetidine-1-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 "(2R,3R,4R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-4-[(2-met
hylpropylamino)methyl]-3-phenyl-1-azetidinecarboxamide"
},
{
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 "(2R,3R,4R)-2-(hydroxymethyl)-N
-(3-methoxyphenyl)-4-[(2-methylpropylamino)methyl]-3-phenylazetidine-1-carboxa
mide"
},
{
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 "(2R,3R,4R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-4-[(2-met
hylpropylamino)methyl]-3-phenylazetidine-1-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 "(2R,3R,4R)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-4-[(2-met
hylpropylamino)methyl]-3-phenyl-azetidine-1-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 "(2R,3R,4R)-2-[(isobutylamino)methyl]-N-(3-methoxyphenyl)-4
-methylol-3-phenyl-azetidine-1-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/C23H31N3O3/c1-16(2)13-24-14-20-22(17-8-5-4-6-9-17
)21(15-27)26(20)23(28)25-18-10-7-11-19(12-18)29-3/h4-12,16,20-22,24,27H,13-15H
2,1-3H3,(H,25,28)/t20-,21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YWPBOLYUOYTFKH-FDFHNCONSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.23654186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H31N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CNCC1C(C(N1C(=O)NC2=CC(=CC=C2)OC)CO)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CNC[C@H]1[C@H]([C@@H](N1C(=O)NC2=CC(=CC=C2)OC)CO)C3=C
C=CC=C3"
},
{
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 { 738, 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 "397.23654186"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}