PC-Compounds ::= {
{
id {
id cid 69232122
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
12,
21,
13,
21,
7,
8,
15,
7,
16,
10,
16,
9,
11,
14,
10,
18,
19,
12,
29,
13,
17,
17,
30,
31,
32,
33,
20,
34,
22,
35,
23,
36,
24,
25,
37,
38,
23,
39,
40,
26,
41,
27,
42,
28,
43,
28,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 66073, 10, -4 },
{ 80011, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 7596, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 74673, 10, -4 },
{ 81856, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ 37874, 10, -4 },
{ -36844, 10, -4 },
{ -28796, 10, -4 },
{ -7126, 10, -4 },
{ 7874, 10, -4 },
{ 22874, 10, -4 },
{ 2874, 10, -4 },
{ -12126, 10, -4 },
{ 7874, 10, -4 },
{ 17874, 10, -4 },
{ -22126, 10, -4 },
{ -27126, 10, -4 },
{ -22126, 10, -4 },
{ -7126, 10, -4 },
{ -12126, 10, -4 },
{ 17874, 10, -4 },
{ -12126, 10, -4 },
{ 2528, 10, -4 },
{ 23221, 10, -4 },
{ 22874, 10, -4 },
{ -37874, 10, -4 },
{ 7666, 10, -4 },
{ 18082, 10, -4 },
{ 32874, 10, -4 },
{ 17874, 10, -4 },
{ 37874, 10, -4 },
{ 22874, 10, -4 },
{ 32874, 10, -4 },
{ -25226, 10, -4 },
{ -926, 10, -4 },
{ -6756, 10, -4 },
{ -15226, 10, -4 },
{ -17495, 10, -4 },
{ -9026, 10, -4 },
{ -3672, 10, -4 },
{ 29421, 10, -4 },
{ -43939, 10, -4 },
{ -39792, 10, -4 },
{ 4546, 10, -4 },
{ 21203, 10, -4 },
{ 35974, 10, -4 },
{ 11674, 10, -4 },
{ 44074, 10, -4 },
{ 19774, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
18,
19,
20,
20,
22,
24,
25,
26,
27
},
aid2 {
7,
16,
10,
16,
9,
11,
14,
10,
18,
19,
12,
13,
17,
17,
22,
23,
24,
25,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 53, 10, 1 }
},
{
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 5
},
{
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 0
},
{
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 '00000371E07B30000400000000000000000000000001200000003C60
C1000000000048B1F400001E02000000000C0E819F2733FEF7081400A003266264008288292127
A00998203EEE989D2EE2C5FBDBA4342A6EC01BCEE827B0D0030E04400002000240000880000400
048000000000000000'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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-N-methyl-quina
zolin-4-amine"
},
{
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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-N-methyl-4-qui
nazolinamine"
},
{
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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-N-methylquinazolin-4-amine"
},
{
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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-N-methylquinaz
olin-4-amine"
},
{
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-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-N-methyl-quina
zolin-4-amine"
},
{
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 "1,3-benzodioxol-5-yl-[2-(4-chlorophenyl)quinazolin-4-yl]-m
ethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H16ClN3O2/c1-26(16-10-11-19-20(12-16)28-13-27-
19)22-17-4-2-3-5-18(17)24-21(25-22)14-6-8-15(23)9-7-14/h2-12H,13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VZOHZOHVOHSLFM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "389.0931045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC2=C(C=C1)OCO2)C3=NC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC2=C(C=C1)OCO2)C3=NC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl"
},
{
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 { 475, 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 "389.0931045"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}