PC-Compounds ::= {
{
id {
id cid 16155607
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atoms {
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bonds {
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}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 19,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 20,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 14,
bottom 32,
below 44,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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conformers {
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},
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props {
{
urn {
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},
value ival 1
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{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 785, 10, 1 }
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{
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value binary '00000371F07FC0000000000000000000000018300001E3C78F163060
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value sval "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny
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value sval "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny
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,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,
35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6
4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58)
,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),
59,69(73),70-hentriacontaenyl]methanimine"
},
{
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-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-y
l)phenyl]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]imi
nomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,
56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,
54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24
,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentria
contaenyl]methanimine"
},
{
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-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny
l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy
l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011
,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,
35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6
4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58)
,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),
59,69(73),70-hentriacontaenyl]methanimine"
},
{
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-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny
l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy
l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011
,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,
35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6
4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58)
,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),
59,69(73),70-hentriacontaenyl]methanimine"
},
{
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 "[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl]-[
[5-[[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl]iminomethyl]-65-pe
ntatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012
,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,
34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,6
2.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56)
,21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(7
3),70-hentriacontaenyl]methylene]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/C164H76N10/c1-7-23-69(24-8-1)95-79-47-51-83(167-7
9)97(71-27-11-3-12-28-71)87-55-59-91(171-87)101(92-60-56-88(172-92)98(72-29-13
-4-14-30-72)84-52-48-80(95)168-84)75-39-43-77(44-40-75)165-65-159-63-19-21-67-
35-37-68(38-36-67)22-20-64-160(66-166-78-45-41-76(42-46-78)102-93-61-57-89(173
-93)99(73-31-15-5-16-32-73)85-53-49-81(169-85)96(70-25-9-2-10-26-70)82-50-54-8
6(170-82)100(74-33-17-6-18-34-74)90-58-62-94(102)174-90)162-153-139-131-120-11
2-105-103-104-106-111(105)124(131)132-121-113(106)110-115-108(104)117-116-107(
103)114-109(112)118-125-133-122(114)127(116)137-138-128(117)123(115)134-126-11
9(110)130(121)142-146-136(126)148-144(134)152(138)161(159)151(137)143(133)147-
135(125)145(141(153)129(118)120)155(162)149-150(158(148)164(159,161)157(147)14
9)156(146)163(160,162)154(142)140(132)139/h1-18,23-62,65-66,167,169,172,174H,1
9-22,63-64H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RXKWVQLCIIAIDM-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 { 346, 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 "2185.62879730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C164H76N10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2186.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC
=CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=C
C=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC
=CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=C
C=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2"
},
{
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 { 139, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2184.62544247"
}
},
count {
heavy-atom 174,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}