PC-Compounds ::= {
{
id {
id cid 73255
},
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
},
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,
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,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
16,
24,
16,
25,
27,
6,
12,
14,
13,
21,
43,
7,
9,
28,
10,
13,
16,
10,
11,
12,
29,
11,
15,
30,
31,
32,
33,
34,
35,
36,
17,
18,
37,
38,
20,
39,
40,
18,
19,
41,
42,
21,
22,
44,
45,
46,
23,
25,
47,
26,
48,
49,
50,
51,
26,
52,
53,
54,
55
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 12,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 15,
bottom 11,
below 30,
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
},
conformers {
{
x {
{ 811, 10, -2 },
{ 63782, 10, -4 },
{ 25282, 10, -4 },
{ 71985, 10, -4 },
{ 65625, 10, -4 },
{ 7822, 10, -3 },
{ 75995, 10, -4 },
{ 93498, 10, -4 },
{ 88125, 10, -4 },
{ 83521, 10, -4 },
{ 95815, 10, -4 },
{ 89028, 10, -4 },
{ 66985, 10, -4 },
{ 61985, 10, -4 },
{ 90238, 10, -4 },
{ 7377, 10, -3 },
{ 57976, 10, -4 },
{ 5575, 10, -3 },
{ 51125, 10, -4 },
{ 99759, 10, -4 },
{ 55843, 10, -4 },
{ 4078, 10, -3 },
{ 50544, 10, -4 },
{ 78875, 10, -4 },
{ 35277, 10, -4 },
{ 40192, 10, -4 },
{ 2, 10, 0 },
{ 80112, 10, -4 },
{ 95647, 10, -4 },
{ 94032, 10, -4 },
{ 78531, 10, -4 },
{ 86292, 10, -4 },
{ 101535, 10, -4 },
{ 99152, 10, -4 },
{ 95207, 10, -4 },
{ 89606, 10, -4 },
{ 63365, 10, -4 },
{ 56399, 10, -4 },
{ 89396, 10, -4 },
{ 84042, 10, -4 },
{ 51885, 10, -4 },
{ 50164, 10, -4 },
{ 70099, 10, -4 },
{ 101654, 10, -4 },
{ 105662, 10, -4 },
{ 97863, 10, -4 },
{ 37901, 10, -4 },
{ 53549, 10, -4 },
{ 72831, 10, -4 },
{ 77496, 10, -4 },
{ 8492, 10, -3 },
{ 36957, 10, -4 },
{ 14736, 10, -4 },
{ 16725, 10, -4 },
{ 25264, 10, -4 }
},
y {
{ -16303, 10, -4 },
{ -9002, 10, -4 },
{ -14937, 10, -4 },
{ 17815, 10, -4 },
{ -13938, 10, -4 },
{ 9997, 10, -4 },
{ 248, 10, -4 },
{ -3961, 10, -4 },
{ 1322, 10, -3 },
{ -6954, 10, -4 },
{ 6195, 10, -4 },
{ 13137, 10, -4 },
{ -4091, 10, -4 },
{ 17815, 10, -4 },
{ 22995, 10, -4 },
{ -9502, 10, -4 },
{ 248, 10, -4 },
{ 9997, 10, -4 },
{ -6955, 10, -4 },
{ 26053, 10, -4 },
{ -15705, 10, -4 },
{ -6495, 10, -4 },
{ -24601, 10, -4 },
{ -26053, 10, -4 },
{ -15266, 10, -4 },
{ -2438, 10, -3 },
{ -23428, 10, -4 },
{ 18284, 10, -4 },
{ -12184, 10, -4 },
{ 15105, 10, -4 },
{ -10634, 10, -4 },
{ -125, 10, -2 },
{ 3801, 10, -4 },
{ 1142, 10, -3 },
{ 1364, 10, -3 },
{ 1931, 10, -3 },
{ 2386, 10, -3 },
{ 20505, 10, -4 },
{ 29137, 10, -4 },
{ 23232, 10, -4 },
{ 14844, 10, -4 },
{ 7307, 10, -4 },
{ -18231, 10, -4 },
{ 20149, 10, -4 },
{ 27948, 10, -4 },
{ 31956, 10, -4 },
{ -1004, 10, -4 },
{ -30024, 10, -4 },
{ -24673, 10, -4 },
{ -32097, 10, -4 },
{ -27432, 10, -4 },
{ -2967, 10, -3 },
{ -20153, 10, -4 },
{ -28692, 10, -4 },
{ -26703, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
9,
13,
17,
19,
19,
21,
22,
23,
25
},
aid2 {
13,
21,
28,
16,
29,
15,
17,
19,
21,
22,
23,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 598, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001600000003C78
81000580000058B1F000001E00100000000F2CC19E0632CEF3C99400A80324F24C008288202122
200899213E6C980C26FAC4F59B84302866D011C8E807B8D9F38F80400100000200001080060000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.01
3,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapen
tacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(1
0),4(9),5,7-tetraene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.01
3,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.01
3,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[1
3.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-
8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,1
1-12H2,1-3H3/t13-,14-,20-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MMAYTCMMKJYIAM-RUGRQLENSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 546, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.20999276"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}