PC-Compounds ::= {
{
id {
id cid 2712
},
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
},
element {
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
16,
3,
31,
6,
8,
10,
11,
11,
21,
7,
9,
10,
12,
11,
22,
23,
14,
15,
13,
16,
24,
17,
25,
18,
26,
19,
27,
17,
28,
20,
29,
20,
30,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 76574, 10, -4 },
{ 26131, 10, -4 },
{ 32366, 10, -4 },
{ 42115, 10, -4 },
{ 26131, 10, -4 },
{ 42115, 10, -4 },
{ 49933, 10, -4 },
{ 28027, 10, -4 },
{ 4434, 10, -3 },
{ 49933, 10, -4 },
{ 32366, 10, -4 },
{ 58873, 10, -4 },
{ 58873, 10, -4 },
{ 53896, 10, -4 },
{ 3701, 10, -3 },
{ 67933, 10, -4 },
{ 67933, 10, -4 },
{ 56121, 10, -4 },
{ 39235, 10, -4 },
{ 48791, 10, -4 },
{ 29784, 10, -4 },
{ 2318, 10, -3 },
{ 2318, 10, -3 },
{ 58801, 10, -4 },
{ 58801, 10, -4 },
{ 58441, 10, -4 },
{ 31085, 10, -4 },
{ 73291, 10, -4 },
{ 62046, 10, -4 },
{ 3469, 10, -3 },
{ 2, 10, 0 },
{ 5017, 10, -3 },
{ 24013, 10, -4 },
{ 32049, 10, -4 },
{ 35556, 10, -4 }
},
y {
{ 3068, 10, -4 },
{ 9655, 10, -4 },
{ 1837, 10, -4 },
{ -18408, 10, -4 },
{ -24001, 10, -4 },
{ 4062, 10, -4 },
{ -2173, 10, -4 },
{ -7173, 10, -4 },
{ 13811, 10, -4 },
{ -12173, 10, -4 },
{ -16183, 10, -4 },
{ 3174, 10, -4 },
{ -1752, 10, -3 },
{ 16759, 10, -4 },
{ 20613, 10, -4 },
{ -1965, 10, -4 },
{ -12381, 10, -4 },
{ 26508, 10, -4 },
{ 30362, 10, -4 },
{ 3331, 10, -3 },
{ -3331, 10, -3 },
{ -3307, 10, -4 },
{ -11039, 10, -4 },
{ 9373, 10, -4 },
{ -23719, 10, -4 },
{ 12542, 10, -4 },
{ 18785, 10, -4 },
{ -15502, 10, -4 },
{ 28335, 10, -4 },
{ 34579, 10, -4 },
{ 8731, 10, -4 },
{ 39354, 10, -4 },
{ -35575, 10, -4 },
{ -39081, 10, -4 },
{ -31045, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
10,
12,
14,
15,
13,
16,
17,
18,
19,
17,
20,
20
}
}
}
}
}
},
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 { 58, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 1
},
{
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 '00000371C07B20000400000000000000000000000000000000003040
00000400000000010000001C02040800000C0AC11804330082100000A003266264008200012000
002888003804980860228091119420086080008888071080000E00000000000000000000000000
000000000000000000'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 "7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-
2-imine"
},
{
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 "7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-
2-imine"
},
{
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 "7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-
benzodiazepin-2-imine"
},
{
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 "7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-
2-imine"
},
{
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 "7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiaze
pin-2-imine"
},
{
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 "(7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-yliden
e)-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)
13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUCORZSTKDOEKQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "299.0825398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "299.75"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O"
},
{
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 { 482, 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 "299.0825398"
}
},
count {
heavy-atom 21,
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
}
}
}