PC-Compounds ::= {
{
id {
id cid 53301042
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
16,
16,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
39,
39,
41,
41,
41,
42,
42,
42
},
aid2 {
17,
26,
15,
17,
22,
38,
41,
40,
42,
13,
15,
21,
22,
28,
59,
10,
11,
13,
17,
12,
43,
44,
14,
45,
46,
15,
20,
47,
18,
16,
48,
49,
19,
50,
51,
19,
52,
53,
54,
22,
55,
56,
23,
57,
58,
24,
25,
27,
30,
29,
60,
61,
62,
63,
31,
32,
33,
64,
65,
31,
66,
34,
67,
68,
35,
69,
36,
37,
35,
70,
71,
38,
72,
39,
73,
40,
40,
74,
75,
76,
77,
78,
79,
80
},
order {
single,
single,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 20,
bottom 15,
below 47,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 50567, 10, -4 },
{ 68547, 10, -4 },
{ 33246, 10, -4 },
{ 59829, 10, -4 },
{ 111752, 10, -4 },
{ 111675, 10, -4 },
{ 50846, 10, -4 },
{ 7715, 10, -3 },
{ 41906, 10, -4 },
{ 50846, 10, -4 },
{ 34088, 10, -4 },
{ 59906, 10, -4 },
{ 41906, 10, -4 },
{ 24339, 10, -4 },
{ 59906, 10, -4 },
{ 2, 10, 0 },
{ 41906, 10, -4 },
{ 34088, 10, -4 },
{ 24339, 10, -4 },
{ 68547, 10, -4 },
{ 5073, 10, -3 },
{ 68509, 10, -4 },
{ 59332, 10, -4 },
{ 59216, 10, -4 },
{ 6805, 10, -3 },
{ 50567, 10, -4 },
{ 67818, 10, -4 },
{ 77111, 10, -4 },
{ 76651, 10, -4 },
{ 50058, 10, -4 },
{ 76536, 10, -4 },
{ 67858, 10, -4 },
{ 85752, 10, -4 },
{ 49858, 10, -4 },
{ 58818, 10, -4 },
{ 94432, 10, -4 },
{ 85714, 10, -4 },
{ 103073, 10, -4 },
{ 94355, 10, -4 },
{ 103034, 10, -4 },
{ 120393, 10, -4 },
{ 111636, 10, -4 },
{ 54782, 10, -4 },
{ 468, 10, -2 },
{ 38936, 10, -4 },
{ 31398, 10, -4 },
{ 65282, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 35468, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 7069, 10, -3 },
{ 74649, 10, -4 },
{ 44637, 10, -4 },
{ 48543, 10, -4 },
{ 82531, 10, -4 },
{ 68121, 10, -4 },
{ 56767, 10, -4 },
{ 50567, 10, -4 },
{ 44367, 10, -4 },
{ 74968, 10, -4 },
{ 7101, 10, -3 },
{ 82056, 10, -4 },
{ 44762, 10, -4 },
{ 81869, 10, -4 },
{ 73228, 10, -4 },
{ 44441, 10, -4 },
{ 5877, 10, -3 },
{ 94456, 10, -4 },
{ 80332, 10, -4 },
{ 94331, 10, -4 },
{ 123514, 10, -4 },
{ 12575, 10, -3 },
{ 117272, 10, -4 },
{ 117836, 10, -4 },
{ 111613, 10, -4 },
{ 105436, 10, -4 }
},
y {
{ 15363, 10, -4 },
{ -14878, 10, -4 },
{ 15363, 10, -4 },
{ 20571, 10, -4 },
{ 30772, 10, -4 },
{ 50771, 10, -4 },
{ -14983, 10, -4 },
{ 20638, 10, -4 },
{ 363, 10, -4 },
{ 571, 10, -3 },
{ 6598, 10, -4 },
{ 571, 10, -4 },
{ -9637, 10, -4 },
{ 4373, 10, -4 },
{ -9845, 10, -4 },
{ -4637, 10, -4 },
{ 10363, 10, -4 },
{ -15872, 10, -4 },
{ -13646, 10, -4 },
{ 5605, 10, -4 },
{ -24983, 10, -4 },
{ 15605, 10, -4 },
{ -30082, 10, -4 },
{ -40082, 10, -4 },
{ -25183, 10, -4 },
{ 25363, 10, -4 },
{ -45182, 10, -4 },
{ 30638, 10, -4 },
{ -30283, 10, -4 },
{ -45045, 10, -4 },
{ -40282, 10, -4 },
{ -55598, 10, -4 },
{ 35671, 10, -4 },
{ -55459, 10, -4 },
{ -60771, 10, -4 },
{ 30705, 10, -4 },
{ 45671, 10, -4 },
{ 35738, 10, -4 },
{ 50704, 10, -4 },
{ 45738, 10, -4 },
{ 35805, 10, -4 },
{ 60771, 10, -4 },
{ 105, 10, -2 },
{ 10408, 10, -4 },
{ 10464, 10, -4 },
{ 12184, 10, -4 },
{ -2518, 10, -4 },
{ 10573, 10, -4 },
{ 5753, 10, -4 },
{ -771, 10, -4 },
{ -8502, 10, -4 },
{ -21916, 10, -4 },
{ -15026, 10, -4 },
{ -19846, 10, -4 },
{ -213, 10, -4 },
{ 6705, 10, -4 },
{ -23836, 10, -4 },
{ -30784, 10, -4 },
{ 17559, 10, -4 },
{ -18983, 10, -4 },
{ 25363, 10, -4 },
{ 31563, 10, -4 },
{ 25363, 10, -4 },
{ 36456, 10, -4 },
{ 29538, 10, -4 },
{ -27245, 10, -4 },
{ -41821, 10, -4 },
{ -43444, 10, -4 },
{ -58698, 10, -4 },
{ -58476, 10, -4 },
{ -66971, 10, -4 },
{ 24505, 10, -4 },
{ 4875, 10, -3 },
{ 56904, 10, -4 },
{ 30447, 10, -4 },
{ 38926, 10, -4 },
{ 41162, 10, -4 },
{ 60795, 10, -4 },
{ 66971, 10, -4 },
{ 60747, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
23,
23,
24,
24,
25,
27,
27,
29,
30,
32,
33,
33,
34,
36,
37,
38,
39
},
aid2 {
17,
20,
24,
25,
27,
30,
29,
31,
32,
31,
34,
35,
36,
37,
35,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 999, 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 10
},
{
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 '00000371F07F38000000000000000000000000000000000000003C60
C1000400000000C15400001E00100000000F0CC19806320EC3C00400880225D258008208002022
000888810E8C880D263A84B11B84302A66D6118AA807BDDFF28FA0000300001040004000060000
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 "methyl
(3S,4aS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl]-1-(1-naphthylme
thyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate"
},
{
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 "(3S,4aS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethy
l]-1-(1-naphthalenylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4
a-carboxylic acid 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 "methyl
(3S,4aS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoet
hyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridin
e-4a-carboxylate"
},
{
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 "methyl
(3S,4aS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1-(naphthalen-1-
ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate"
},
{
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 "methyl
(3S,4aS)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl]-1-(na
phthalen-1-ylmethyl)-2-oxidanylidene-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridin
e-4a-carboxylate"
},
{
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 "(3S,4aS)-2-keto-3-[2-keto-2-(veratrylamino)ethyl]-1-(1-nap
hthylmethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylic acid
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/C34H38N2O6/c1-40-28-16-15-23(18-29(28)41-2)21-35-
31(37)19-26-20-34(33(39)42-3)17-8-4-5-14-30(34)36(32(26)38)22-25-12-9-11-24-10
-6-7-13-27(24)25/h6-7,9-16,18,26H,4-5,8,17,19-22H2,1-3H3,(H,35,37)/t26-,34+/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QRPRRZJFEBFTLC-SFRLIIPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "570.27298694"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H38N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "570.7"
},
{
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=C(C=C1)CNC(=O)CC2CC3(CCCCC=C3N(C2=O)CC4=CC=CC5=CC
=CC=C54)C(=O)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 "COC1=C(C=C(C=C1)CNC(=O)C[C@@H]2C[C@]3(CCCCC=C3N(C2=O)CC4=C
C=CC5=CC=CC=C54)C(=O)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 { 942, 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 "570.27298694"
}
},
count {
heavy-atom 42,
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
}
}
}