PC-Compounds ::= {
{
id {
id cid 68117334
},
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,
62,
63,
64,
65,
66
},
element {
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
21,
26,
24,
28,
26,
7,
10,
15,
8,
17,
19,
7,
9,
12,
13,
8,
35,
14,
11,
36,
37,
11,
38,
39,
40,
41,
20,
42,
43,
17,
44,
16,
18,
16,
45,
46,
47,
48,
21,
19,
23,
22,
49,
50,
51,
52,
53,
24,
54,
25,
55,
25,
56,
27,
29,
57,
58,
59,
60,
61,
30,
31,
32,
62,
33,
63,
34,
64,
34,
65,
66
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 12,
bottom 9,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 8,
below 35,
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,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 63474, 10, -4 },
{ 86755, 10, -4 },
{ 80794, 10, -4 },
{ 28393, 10, -4 },
{ 54814, 10, -4 },
{ 37493, 10, -4 },
{ 37493, 10, -4 },
{ 46153, 10, -4 },
{ 28911, 10, -4 },
{ 2, 10, 0 },
{ 20256, 10, -4 },
{ 37493, 10, -4 },
{ 46153, 10, -4 },
{ 46314, 10, -4 },
{ 28313, 10, -4 },
{ 37334, 10, -4 },
{ 54814, 10, -4 },
{ 56194, 10, -4 },
{ 60993, 10, -4 },
{ 28833, 10, -4 },
{ 63474, 10, -4 },
{ 71338, 10, -4 },
{ 61408, 10, -4 },
{ 76758, 10, -4 },
{ 7176, 10, -3 },
{ 72134, 10, -4 },
{ 72134, 10, -4 },
{ 91958, 10, -4 },
{ 80794, 10, -4 },
{ 80794, 10, -4 },
{ 89455, 10, -4 },
{ 89455, 10, -4 },
{ 98115, 10, -4 },
{ 98115, 10, -4 },
{ 37493, 10, -4 },
{ 32922, 10, -4 },
{ 24971, 10, -4 },
{ 13929, 10, -4 },
{ 17682, 10, -4 },
{ 18239, 10, -4 },
{ 14128, 10, -4 },
{ 43599, 10, -4 },
{ 39614, 10, -4 },
{ 46153, 10, -4 },
{ 22213, 10, -4 },
{ 26177, 10, -4 },
{ 33361, 10, -4 },
{ 41343, 10, -4 },
{ 31933, 10, -4 },
{ 23464, 10, -4 },
{ 25733, 10, -4 },
{ 65594, 10, -4 },
{ 6958, 10, -3 },
{ 74269, 10, -4 },
{ 58352, 10, -4 },
{ 74944, 10, -4 },
{ 70014, 10, -4 },
{ 66028, 10, -4 },
{ 86663, 10, -4 },
{ 95183, 10, -4 },
{ 97253, 10, -4 },
{ 75425, 10, -4 },
{ 89455, 10, -4 },
{ 89455, 10, -4 },
{ 103484, 10, -4 },
{ 103484, 10, -4 }
},
y {
{ 7715, 10, -4 },
{ -3329, 10, -3 },
{ 7715, 10, -4 },
{ -22354, 10, -4 },
{ -17285, 10, -4 },
{ -7285, 10, -4 },
{ -17285, 10, -4 },
{ -22285, 10, -4 },
{ -2316, 10, -4 },
{ -17072, 10, -4 },
{ -7158, 10, -4 },
{ 2715, 10, -4 },
{ -2285, 10, -4 },
{ -327, 10, -2 },
{ -3277, 10, -3 },
{ -37978, 10, -4 },
{ -7285, 10, -4 },
{ -33772, 10, -4 },
{ -25069, 10, -4 },
{ 7715, 10, -4 },
{ -2285, 10, -4 },
{ -24706, 10, -4 },
{ -42715, 10, -4 },
{ -33525, 10, -4 },
{ -42591, 10, -4 },
{ 12715, 10, -4 },
{ 22715, 10, -4 },
{ -4183, 10, -3 },
{ 27715, 10, -4 },
{ 37715, 10, -4 },
{ 22715, 10, -4 },
{ 42715, 10, -4 },
{ 27715, 10, -4 },
{ 37715, 10, -4 },
{ -25785, 10, -4 },
{ 2412, 10, -4 },
{ 2471, 10, -4 },
{ -15813, 10, -4 },
{ -22822, 10, -4 },
{ -1295, 10, -4 },
{ -8101, 10, -4 },
{ 1638, 10, -4 },
{ 8541, 10, -4 },
{ 3915, 10, -4 },
{ -31662, 10, -4 },
{ -3859, 10, -3 },
{ -42738, 10, -4 },
{ -42707, 10, -4 },
{ 13084, 10, -4 },
{ 10815, 10, -4 },
{ 2345, 10, -4 },
{ -8111, 10, -4 },
{ -1209, 10, -4 },
{ -19242, 10, -4 },
{ -48109, 10, -4 },
{ -4791, 10, -3 },
{ 28541, 10, -4 },
{ 21638, 10, -4 },
{ -45056, 10, -4 },
{ -47125, 10, -4 },
{ -38604, 10, -4 },
{ 40815, 10, -4 },
{ 16515, 10, -4 },
{ 48915, 10, -4 },
{ 24615, 10, -4 },
{ 40815, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
14,
18,
18,
19,
22,
23,
24,
29,
29,
30,
31,
32,
33
},
aid2 {
8,
19,
12,
35,
14,
18,
19,
23,
22,
24,
25,
25,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 792, 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 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 7
},
{
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 '00000371F07B30000000000000000000000000000001600000003C78
81020000000058B1F400001E00000000000E2CE19E0632CEF30C1400A80324F24C008288202122
200898213E6C980E66F2C4B59B97302866C019D8E80798D8F38FA0000002000200004000000400
040000000000000000'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 "[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.0
2,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methyl
2-phenylacetate"
},
{
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 "2-phenylacetic acid
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]no
nadeca-2(7),3,5,8(18),16-pentaen-17-yl]methyl ester"
},
{
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 "[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapent
acyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),
3,5,8(18),16-pentaen-17-yl]methyl 2-phenylacetate"
},
{
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 "[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.0
2,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methyl
2-phenylacetate"
},
{
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 "[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.0
2,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methyl
2-phenylethanoate"
},
{
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 "2-phenylacetic acid
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]no
nadeca-2(7),3,5,8(18),16-pentaen-17-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H32N2O3/c1-3-29-13-7-14-30-15-12-24-23-11-10-2
2(33-2)17-25(23)31(27(24)28(29)30)21(18-29)19-34-26(32)16-20-8-5-4-6-9-20/h4-6
,8-11,17-18,28H,3,7,12-16,19H2,1-2H3/t28-,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FSJOPBNMFTWEMO-WDYNHAJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "456.24129289"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H32N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC12CCCN3C1C4=C(CC3)C5=C(N4C(=C2)COC(=O)CC6=CC=CC=C6)C=C(
C=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 "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4C(=C2)COC(=O)CC6=CC=C
C=C6)C=C(C=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 { 437, 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 "456.24129289"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}