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parity clockwise,
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tetrahedral {
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
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12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-
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41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
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27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triacontaoxo-13
-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11
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iacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradeca
hectan-22-yl]propanoic acid"
},
{
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value sval "3-[(aS,1R,4S,13S,16R
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methyl)-4,19,52,82,97-pentakis[(1R)-1-hydroxyethyl]-67-(1H-indol
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a,2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,
83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetr
adecahectan-22-yl]propanoic acid"
},
{
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
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nzyl-49-(3-carbamimidamidopropyl)-76-(carboxymethyl)-4,19,52,82,97-pentakis[(1
R)-1-hydroxyethyl]-67-(1H-indol-3-ylmethyl)-40-(2-methylpropyl)-2a,3,6,9,12,15
,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,96,99-triac
ontaoxo-31,58-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,11,14,17,2
0,23,26,29,32,38,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontaz
aoctacyclo[53.47.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-2
2-yl]propanoic acid"
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urn {
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source "OpenEye Scientific Software",
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
5R,58S,61S,67S,70S,76S,79R,82S,85R,91S,97S)-a,46-bis(2-azanyl-2-oxidanylidene-
ethyl)-49-(3-carbamimidamidopropyl)-76-(2-hydroxy-2-oxoethyl)-67-(1H-indol-3-y
lmethyl)-40-(2-methylpropyl)-4,19,52,82,97-pentakis[(1R)-1-oxidanylethyl]-2a,3
,6,9,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,66,69,75,78,81,84,87,90,9
6,99-triacontakis(oxidanylidene)-13-(phenylmethyl)-31,58-di(propan-2-yl)-4a,5a
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59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.47.4.416,79.428,85.03
4,38.061,65.070,74.091,95]tetradecahectan-22-yl]propanoic acid"
},
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value sval "3-[(aS,1R,4S,13S,16R,19S,22S,28R,31S,34S,40S,46S,49S,52S,5
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benzyl-76-(carboxymethyl)-49-(3-guanidinopropyl)-4,19,52,82,97-pentakis[(1R)-1
-hydroxyethyl]-67-(1H-indol-3-ylmethyl)-40-isobutyl-31,58-diisopropyl-2a,3,6,9
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8,41,44,47,50,53,56,59,65,68,74,77,80,83,86,89,95,98-triacontazaoctacyclo[53.4
7.4.416,79.428,85.034,38.061,65.070,74.091,95]tetradecahectan-22-yl]propionic
acid"
},
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value sval "InChI=1S/C127H186N36O41S6/c1-56(2)38-73-123(201)161-35-20-
29-84(161)115(193)154-95(57(3)4)117(195)148-76-50-205-206-51-77-111(189)157-10
0(62(10)167)122(200)152-80-54-209-207-52-78(151-121(199)99(61(9)166)156-106(18
4)69(31-32-93(176)177)139-89(172)47-137-104(76)182)108(186)143-70(39-64-22-13-
12-14-23-64)102(180)135-45-88(171)134-46-92(175)153-97(59(7)164)119(197)150-79
(109(187)145-72(42-87(129)170)107(185)159-101(63(11)168)126(204)163-37-18-27-8
2(163)113(191)138-49-91(174)141-77)53-208-210-55-81(112(190)158-98(60(8)165)12
0(198)142-68(26-17-33-132-127(130)131)105(183)144-71(41-86(128)169)103(181)136
-48-90(173)140-73)149-118(196)96(58(5)6)155-116(194)85-30-21-36-162(85)124(202
)74(40-65-44-133-67-25-16-15-24-66(65)67)147-114(192)83-28-19-34-160(83)125(20
3)75(43-94(178)179)146-110(80)188/h12-16,22-25,44,56-63,68-85,95-101,133,164-1
68H,17-21,26-43,45-55H2,1-11H3,(H2,128,169)(H2,129,170)(H,134,171)(H,135,180)(
H,136,181)(H,137,182)(H,138,191)(H,139,172)(H,140,173)(H,141,174)(H,142,198)(H
,143,186)(H,144,183)(H,145,187)(H,146,188)(H,147,192)(H,148,195)(H,149,196)(H,
150,197)(H,151,199)(H,152,200)(H,153,175)(H,154,193)(H,155,194)(H,156,184)(H,1
57,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t59-,60-,6
1-,62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+
,85+,95+,96+,97+,98+,99+,100+,101+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FGHWTXMNNRWBCE-PEYIALSASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -82, 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 "3064.1934014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C127H186N36O41S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "3065.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5
CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C
(=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)
NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O
)O)C(C)O)C(C)O)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C
@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC6
=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@
H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=C
NC1=CC=CC=C19)CC(=O)O)[C@@H](C)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C
@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 133, 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 "3063.1900465"
}
},
count {
heavy-atom 210,
atom-chiral 30,
atom-chiral-def 30,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}