PC-Compounds ::= {
{
id {
id cid 46368788
},
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
},
element {
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
21,
28,
22,
29,
23,
31,
32,
36,
39,
37,
40,
38,
41,
11,
12,
16,
10,
30,
32,
67,
13,
17,
42,
14,
43,
44,
15,
18,
15,
45,
46,
19,
20,
47,
48,
49,
50,
51,
21,
52,
22,
53,
23,
24,
22,
26,
25,
54,
27,
30,
27,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
33,
34,
35,
37,
68,
36,
69,
38,
38,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 13,
bottom 17,
below 42,
parity any,
type tetrahedral
},
planar {
left 9,
ltop -1,
lbottom 10,
right 30,
rtop 25,
rbottom 63,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89904, 10, -4 },
{ 116096, 10, -4 },
{ 124891, 10, -4 },
{ 9025, 10, -3 },
{ 107609, 10, -4 },
{ 63981, 10, -4 },
{ 98737, 10, -4 },
{ 98776, 10, -4 },
{ 5492, 10, -3 },
{ 63981, 10, -4 },
{ 45981, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 72622, 10, -4 },
{ 54804, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 89942, 10, -4 },
{ 8134, 10, -3 },
{ 90019, 10, -4 },
{ 98622, 10, -4 },
{ 9866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 90058, 10, -4 },
{ 98544, 10, -4 },
{ 107455, 10, -4 },
{ 107494, 10, -4 },
{ 98853, 10, -4 },
{ 116173, 10, -4 },
{ 116212, 10, -4 },
{ 98891, 10, -4 },
{ 107571, 10, -4 },
{ 133532, 10, -4 },
{ 90289, 10, -4 },
{ 116289, 10, -4 },
{ 60259, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 68618, 10, -4 },
{ 76589, 10, -4 },
{ 48605, 10, -4 },
{ 54733, 10, -4 },
{ 61004, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 75982, 10, -4 },
{ 103979, 10, -4 },
{ 104041, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 847, 10, -2 },
{ 95424, 10, -4 },
{ 103902, 10, -4 },
{ 101665, 10, -4 },
{ 93418, 10, -4 },
{ 93472, 10, -4 },
{ 121531, 10, -4 },
{ 130412, 10, -4 },
{ 13889, 10, -3 },
{ 136653, 10, -4 },
{ 96489, 10, -4 },
{ 90313, 10, -4 },
{ 84089, 10, -4 },
{ 119368, 10, -4 },
{ 12167, 10, -3 },
{ 11321, 10, -3 }
},
y {
{ -39625, 10, -4 },
{ -19625, 10, -4 },
{ -49933, 10, -4 },
{ 4967, 10, -4 },
{ 39933, 10, -4 },
{ 40066, 10, -4 },
{ 5, 10, 0 },
{ -34833, 10, -4 },
{ -4967, 10, -4 },
{ 5033, 10, -4 },
{ -39971, 10, -4 },
{ -24416, 10, -4 },
{ -34625, 10, -4 },
{ -19278, 10, -4 },
{ -24625, 10, -4 },
{ -39866, 10, -4 },
{ -49971, 10, -4 },
{ -39625, 10, -4 },
{ -19625, 10, -4 },
{ -349, 10, -2 },
{ -34625, 10, -4 },
{ -24625, 10, -4 },
{ -39933, 10, -4 },
{ -249, 10, -2 },
{ -19933, 10, -4 },
{ -34966, 10, -4 },
{ -24966, 10, -4 },
{ -49625, 10, -4 },
{ -9625, 10, -4 },
{ -9933, 10, -4 },
{ -54966, 10, -4 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 24966, 10, -4 },
{ 34966, 10, -4 },
{ 35033, 10, -4 },
{ 4, 10, 0 },
{ 349, 10, -2 },
{ 50066, 10, -4 },
{ 54966, 10, -4 },
{ -43123, 10, -4 },
{ -25477, 10, -4 },
{ -1858, 10, -3 },
{ -14488, 10, -4 },
{ -1458, 10, -3 },
{ -446, 10, -2 },
{ -44631, 10, -4 },
{ -49899, 10, -4 },
{ -5617, 10, -3 },
{ -50042, 10, -4 },
{ -45825, 10, -4 },
{ -13425, 10, -4 },
{ -21779, 10, -4 },
{ -38087, 10, -4 },
{ -21887, 10, -4 },
{ -49625, 10, -4 },
{ -55825, 10, -4 },
{ -49625, 10, -4 },
{ -9625, 10, -4 },
{ -3425, 10, -4 },
{ -9625, 10, -4 },
{ -6812, 10, -4 },
{ -60324, 10, -4 },
{ -58087, 10, -4 },
{ -49609, 10, -4 },
{ 8154, 10, -4 },
{ 21954, 10, -4 },
{ 21846, 10, -4 },
{ 29542, 10, -4 },
{ 31779, 10, -4 },
{ 40257, 10, -4 },
{ 50042, 10, -4 },
{ 56266, 10, -4 },
{ 5009, 10, -3 },
{ 49585, 10, -4 },
{ 58046, 10, -4 },
{ 60348, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
13,
15,
18,
19,
20,
20,
21,
23,
24,
25,
26,
33,
33,
34,
35,
36,
37
},
aid2 {
17,
15,
18,
19,
21,
22,
23,
24,
22,
26,
25,
27,
27,
34,
35,
37,
36,
38,
38
}
}
}
}
}
},
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 { 833, 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 9
},
{
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 11
},
{
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 '00000371F07B38000000000000000000000000000000000000003C60
C1000000000000B15000001E00180000000C2CC19806320683620400A802317310009208002420
001A88012E8CD80D27B284B51B84312A67C8158AA987BAFCFFCEA0000308001840004000061000
308000000000000000'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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquino
lin-2-yl)methyl]-4-methoxy-phenyl]methyleneamino]-3,4,5-trimethoxy-benzamide"
},
{
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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquino
lin-2-yl)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide"
},
{
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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihyd
ro-1H-isoquinolin-2-yl)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-
trimethoxybenzamide"
},
{
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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquino
lin-2-yl)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide"
},
{
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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquino
lin-2-yl)methyl]-4-methoxy-phenyl]methylideneamino]-3,4,5-trimethoxy-benzamide"
},
{
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-[(E)-[3-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquino
lin-2-yl)methyl]-4-methoxy-benzylidene]amino]-3,4,5-trimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H37N3O7/c1-19-24-16-27(38-4)26(37-3)13-21(24)1
0-11-34(19)18-23-12-20(8-9-25(23)36-2)17-32-33-31(35)22-14-28(39-5)30(41-7)29(
15-22)40-6/h8-9,12-17,19H,10-11,18H2,1-7H3,(H,33,35)/b32-17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATWQYIPIROSCRV-VTNSRFBWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "563.26315053"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H37N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2=CC(=C(C=C2CCN1CC3=C(C=CC(=C3)C=NNC(=O)C4=CC(=C(C(=C4
)OC)OC)OC)OC)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 "CC1C2=CC(=C(C=C2CCN1CC3=C(C=CC(=C3)/C=N/NC(=O)C4=CC(=C(C(=
C4)OC)OC)OC)OC)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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.26315053"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}