PC-Compounds ::= {
{
id {
id cid 68117481
},
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
},
element {
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,
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,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
20,
48,
23,
25,
6,
9,
14,
7,
16,
18,
6,
8,
11,
12,
7,
26,
13,
10,
27,
28,
10,
29,
30,
31,
32,
19,
33,
34,
16,
35,
15,
17,
15,
36,
37,
38,
39,
20,
18,
21,
22,
40,
41,
42,
43,
44,
24,
46,
23,
45,
24,
47,
49,
50,
51
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 8,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 7,
below 26,
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
},
conformers {
{
x {
{ 63474, 10, -4 },
{ 86755, 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 },
{ 61408, 10, -4 },
{ 71338, 10, -4 },
{ 76758, 10, -4 },
{ 7176, 10, -3 },
{ 91958, 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 },
{ 68843, 10, -4 },
{ 86663, 10, -4 },
{ 95183, 10, -4 },
{ 97253, 10, -4 }
},
y {
{ 23665, 10, -4 },
{ -1734, 10, -3 },
{ -6404, 10, -4 },
{ -1335, 10, -4 },
{ 8665, 10, -4 },
{ -1335, 10, -4 },
{ -6335, 10, -4 },
{ 13634, 10, -4 },
{ -1122, 10, -4 },
{ 8792, 10, -4 },
{ 18665, 10, -4 },
{ 13665, 10, -4 },
{ -1675, 10, -3 },
{ -1682, 10, -3 },
{ -22028, 10, -4 },
{ 8665, 10, -4 },
{ -17822, 10, -4 },
{ -9119, 10, -4 },
{ 23665, 10, -4 },
{ 13665, 10, -4 },
{ -26765, 10, -4 },
{ -8756, 10, -4 },
{ -17575, 10, -4 },
{ -26641, 10, -4 },
{ -2588, 10, -3 },
{ -9835, 10, -4 },
{ 18362, 10, -4 },
{ 18421, 10, -4 },
{ 137, 10, -4 },
{ -6872, 10, -4 },
{ 14655, 10, -4 },
{ 7849, 10, -4 },
{ 17588, 10, -4 },
{ 24491, 10, -4 },
{ 19865, 10, -4 },
{ -15712, 10, -4 },
{ -2264, 10, -3 },
{ -26788, 10, -4 },
{ -26757, 10, -4 },
{ 29034, 10, -4 },
{ 26765, 10, -4 },
{ 18295, 10, -4 },
{ 7839, 10, -4 },
{ 14741, 10, -4 },
{ -3292, 10, -4 },
{ -32159, 10, -4 },
{ -3196, 10, -3 },
{ 26765, 10, -4 },
{ -29106, 10, -4 },
{ -31175, 10, -4 },
{ -22654, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
13,
17,
17,
18,
21,
22,
23
},
aid2 {
7,
18,
11,
26,
13,
17,
18,
21,
22,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 564, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
81000000000058B1F000001E00000800000E2CE19E0632C6F30C1600A003246244008288202122
200898203E6C980E76E2C4B19B94302866C019D8F80790D0F30FA0000002000200004000000400
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]methanol"
},
{
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 "[(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]methanol"
},
{
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]methanol"
},
{
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]methanol"
},
{
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]methanol"
},
{
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 "[(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]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H26N2O2/c1-3-21-8-4-9-22-10-7-17-16-6-5-15(25-
2)11-18(16)23(14(12-21)13-24)19(17)20(21)22/h5-6,11-12,20,24H,3-4,7-10,13H2,1-
2H3/t20-,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 "MYMCDLRCQDLOOW-RTWAWAEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "338.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
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)CO)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)CO)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 { 376, 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 "338.199428076"
}
},
count {
heavy-atom 25,
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
}
}
}