PC-Compounds ::= {
{
id {
id cid 70328592
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
12,
43,
19,
27,
25,
28,
26,
29,
11,
13,
16,
16,
23,
21,
23,
9,
10,
11,
30,
12,
31,
32,
14,
15,
33,
34,
35,
13,
36,
37,
38,
17,
39,
40,
18,
41,
20,
19,
42,
19,
44,
21,
22,
24,
25,
45,
46,
26,
47,
26,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 14,
bottom 15,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 13,
below 36,
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,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 80907, 10, -4 },
{ 20116, 10, -4 },
{ 29014, 10, -4 },
{ 29014, 10, -4 },
{ 63819, 10, -4 },
{ 72995, 10, -4 },
{ 63934, 10, -4 },
{ 54986, 10, -4 },
{ 63588, 10, -4 },
{ 46268, 10, -4 },
{ 55101, 10, -4 },
{ 72305, 10, -4 },
{ 72421, 10, -4 },
{ 37666, 10, -4 },
{ 46152, 10, -4 },
{ 63934, 10, -4 },
{ 28949, 10, -4 },
{ 37435, 10, -4 },
{ 28833, 10, -4 },
{ 54995, 10, -4 },
{ 54995, 10, -4 },
{ 46335, 10, -4 },
{ 72995, 10, -4 },
{ 46335, 10, -4 },
{ 37674, 10, -4 },
{ 37674, 10, -4 },
{ 2, 10, 0 },
{ 20354, 10, -4 },
{ 29014, 10, -4 },
{ 54887, 10, -4 },
{ 59548, 10, -4 },
{ 67518, 10, -4 },
{ 4634, 10, -3 },
{ 53048, 10, -4 },
{ 48983, 10, -4 },
{ 72233, 10, -4 },
{ 78514, 10, -4 },
{ 74608, 10, -4 },
{ 41706, 10, -4 },
{ 33736, 10, -4 },
{ 51486, 10, -4 },
{ 23616, 10, -4 },
{ 80835, 10, -4 },
{ 37363, 10, -4 },
{ 46335, 10, -4 },
{ 78352, 10, -4 },
{ 46335, 10, -4 },
{ 138, 10, -2 },
{ 19928, 10, -4 },
{ 262, 10, -2 },
{ 23454, 10, -4 },
{ 14985, 10, -4 },
{ 17254, 10, -4 },
{ 35214, 10, -4 },
{ 29014, 10, -4 },
{ 22814, 10, -4 }
},
y {
{ -18124, 10, -4 },
{ -32422, 10, -4 },
{ 12421, 10, -4 },
{ 32421, 10, -4 },
{ 2075, 10, -4 },
{ 17213, 10, -4 },
{ 32768, 10, -4 },
{ -12824, 10, -4 },
{ -17924, 10, -4 },
{ -17723, 10, -4 },
{ -2824, 10, -4 },
{ -13024, 10, -4 },
{ -3025, 10, -4 },
{ -12623, 10, -4 },
{ -27722, 10, -4 },
{ 12074, 10, -4 },
{ -17523, 10, -4 },
{ -32622, 10, -4 },
{ -27522, 10, -4 },
{ 17421, 10, -4 },
{ 27421, 10, -4 },
{ 12421, 10, -4 },
{ 27629, 10, -4 },
{ 32421, 10, -4 },
{ 17421, 10, -4 },
{ 27421, 10, -4 },
{ -42421, 10, -4 },
{ 17421, 10, -4 },
{ 42421, 10, -4 },
{ -21323, 10, -4 },
{ -22627, 10, -4 },
{ -22719, 10, -4 },
{ -11524, 10, -4 },
{ 3026, 10, -4 },
{ -383, 10, -3 },
{ -19224, 10, -4 },
{ -4172, 10, -4 },
{ 2777, 10, -4 },
{ -792, 10, -3 },
{ -7828, 10, -4 },
{ -30884, 10, -4 },
{ -14361, 10, -4 },
{ -24323, 10, -4 },
{ -38822, 10, -4 },
{ 6221, 10, -4 },
{ 3075, 10, -3 },
{ 38621, 10, -4 },
{ -42349, 10, -4 },
{ -48621, 10, -4 },
{ -42493, 10, -4 },
{ 2279, 10, -3 },
{ 20521, 10, -4 },
{ 12052, 10, -4 },
{ 42421, 10, -4 },
{ 48621, 10, -4 },
{ 42421, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
10,
12,
16,
20,
20,
21,
22,
24,
25
},
aid2 {
16,
23,
21,
23,
30,
14,
1,
20,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 613, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003C58
81000000000000B1F000001E00000800000D1CE19E0637F6F7081600A003266364008288293122
A009D8203EEC988F3EA2C4F9DB84742A6EC01BDAE827B0D0130EA0400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclo
hexa-2,4-dien-1-yl)piperidin-3-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxy-4-quinazolinyl)-5-(4-methoxy-1-cy
clohexa-2,4-dienyl)-3-piperidinol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(
4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclo
hexa-2,4-dien-1-yl)piperidin-3-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclo
hexa-2,4-dien-1-yl)piperidin-3-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclo
hexa-2,4-dien-1-yl)piperidin-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H27N3O4/c1-27-17-6-4-14(5-7-17)15-8-16(26)12-2
5(11-15)22-18-9-20(28-2)21(29-3)10-19(18)23-13-24-22/h4,6-7,9-10,13-16,26H,5,8
,11-12H2,1-3H3/t14?,15-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NLEFYUNLVGAURM-JAIYHHTPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "397.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CCC(C=C1)C2CC(CN(C2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CCC(C=C1)[C@@H]2C[C@@H](CN(C2)C3=NC=NC4=CC(=C(C=C43)O
C)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 769, 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 "397.20015635"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}