PC-Compounds ::= {
{
id {
id cid 60187993
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30
},
aid2 {
14,
52,
15,
17,
22,
8,
11,
17,
12,
13,
22,
15,
20,
47,
9,
12,
31,
10,
14,
32,
11,
15,
33,
13,
34,
35,
36,
21,
37,
38,
18,
19,
20,
39,
25,
19,
40,
41,
42,
43,
44,
45,
24,
46,
23,
24,
26,
48,
49,
50,
51,
27,
28,
29,
53,
54,
30,
55,
30,
56,
57,
58,
59
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 13,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 109673, 10, -4 },
{ 89764, 10, -4 },
{ 55997, 10, -4 },
{ 37618, 10, -4 },
{ 70997, 10, -4 },
{ 55274, 10, -4 },
{ 104764, 10, -4 },
{ 78363, 10, -4 },
{ 92352, 10, -4 },
{ 89764, 10, -4 },
{ 75775, 10, -4 },
{ 58031, 10, -4 },
{ 63565, 10, -4 },
{ 101013, 10, -4 },
{ 94764, 10, -4 },
{ 119764, 10, -4 },
{ 65997, 10, -4 },
{ 128425, 10, -4 },
{ 128425, 10, -4 },
{ 109764, 10, -4 },
{ 62998, 10, -4 },
{ 45843, 10, -4 },
{ 45036, 10, -4 },
{ 53672, 10, -4 },
{ 70997, 10, -4 },
{ 36031, 10, -4 },
{ 2722, 10, -3 },
{ 34257, 10, -4 },
{ 2, 10, 0 },
{ 24349, 10, -4 },
{ 80563, 10, -4 },
{ 97271, 10, -4 },
{ 8578, 10, -3 },
{ 73575, 10, -4 },
{ 5798, 10, -3 },
{ 51888, 10, -4 },
{ 104998, 10, -4 },
{ 97028, 10, -4 },
{ 11816, 10, -3 },
{ 126304, 10, -4 },
{ 13453, 10, -3 },
{ 13453, 10, -3 },
{ 126304, 10, -4 },
{ 103938, 10, -4 },
{ 110841, 10, -4 },
{ 68178, 10, -4 },
{ 107864, 10, -4 },
{ 53263, 10, -4 },
{ 76366, 10, -4 },
{ 74097, 10, -4 },
{ 65628, 10, -4 },
{ 115042, 10, -4 },
{ 30707, 10, -4 },
{ 22486, 10, -4 },
{ 38547, 10, -4 },
{ 16202, 10, -4 },
{ 1473, 10, -3 },
{ 18515, 10, -4 },
{ 25826, 10, -4 }
},
y {
{ 2876, 10, -4 },
{ -24104, 10, -4 },
{ 2645, 10, -3 },
{ -3494, 10, -4 },
{ 1779, 10, -3 },
{ -476, 10, -3 },
{ -15444, 10, -4 },
{ 7964, 10, -4 },
{ 2876, 10, -4 },
{ -6784, 10, -4 },
{ -1695, 10, -4 },
{ 4852, 10, -4 },
{ -10352, 10, -4 },
{ 7876, 10, -4 },
{ -15444, 10, -4 },
{ -24104, 10, -4 },
{ 2645, 10, -3 },
{ -29104, 10, -4 },
{ -19104, 10, -4 },
{ -24104, 10, -4 },
{ -20753, 10, -4 },
{ -9182, 10, -4 },
{ -19566, 10, -4 },
{ -25391, 10, -4 },
{ 3511, 10, -3 },
{ -23916, 10, -4 },
{ -19187, 10, -4 },
{ -33757, 10, -4 },
{ -26106, 10, -4 },
{ -3511, 10, -3 },
{ 16174, 10, -4 },
{ -899, 10, -4 },
{ -11534, 10, -4 },
{ -9906, 10, -4 },
{ 11052, 10, -4 },
{ 569, 10, -3 },
{ 12625, 10, -4 },
{ 12625, 10, -4 },
{ -18115, 10, -4 },
{ -3493, 10, -3 },
{ -30181, 10, -4 },
{ -18028, 10, -4 },
{ -13278, 10, -4 },
{ -26225, 10, -4 },
{ -3021, 10, -3 },
{ -2416, 10, -3 },
{ -10075, 10, -4 },
{ -31578, 10, -4 },
{ 3201, 10, -3 },
{ 4048, 10, -3 },
{ 3821, 10, -3 },
{ 5976, 10, -4 },
{ -1406, 10, -3 },
{ -15183, 10, -4 },
{ -38233, 10, -4 },
{ -21205, 10, -4 },
{ -29371, 10, -4 },
{ -37208, 10, -4 },
{ -41132, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
21,
22,
23
},
aid2 {
13,
22,
31,
14,
15,
34,
21,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 885, 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 2
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000018000001620000002C40
00000580000000800000001E00100800000D28E18006020003C002008802255250008000002002
0000088108004808501A00C100144000069600888183BE99028E80000000000000000000000000
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 "(1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-(cyclopro
pylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-d
iene-11-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 "(1R,9S,10S,11S)-12-acetyl-5-(1-cyclopentenyl)-N-(cycloprop
ylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-di
ene-11-carboxamide"
},
{
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 "(1R,9S,10S,11S)-12-acetyl-5-(c
yclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-di
azatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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 "(1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-(cyclopro
pylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-d
iene-11-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 "(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)
-12-ethanoyl-10-(hydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]
dodeca-2,4-diene-11-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 "(1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-(cyclopro
pylmethyl)-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-1
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/C23H29N3O4/c1-13(28)26-19-11-25-18(9-8-16(23(25)3
0)15-4-2-3-5-15)21(26)20(17(19)12-27)22(29)24-10-14-6-7-14/h4,8-9,14,17,19-21,
27H,2-3,5-7,10-12H2,1H3,(H,24,29)/t17-,19-,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IJWFHZQIMKQKMU-PBASOCQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "411.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C2CN3C(=CC=C(C3=O)C4=CCCC4)C1C(C2CO)C(=O)NCC5CC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1[C@H]([C@@H]
2CO)C(=O)NCC5CC5"
},
{
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 { 9, 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 "411.21580641"
}
},
count {
heavy-atom 30,
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
}
}
}