Datasets:
SupraBench
/
Binding-Affinity

Dataset card Data Studio Files
xet
 Community
2
task_id
stringlengths
4
98
host_name
stringclasses
234 values
host_smiles
stringclasses
190 values
host_image_2d
imagewidth (px)
500
500
⌀
host_3d_basename
stringclasses
175 values
guest_name
stringlengths
3
243
guest_smiles
stringlengths
0
764
guest_image_2d
imagewidth (px)
500
500
⌀
guest_3d_basename
stringlengths
0
27
binding_affinity
float64
0
15.5
solvent
stringclasses
9 values
temperature
stringclasses
33 values
ph
stringclasses
54 values
source
stringclasses
2 values
t1_7007
twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted)
Not supported with pagination yet
Phenyltrimethylammonium
C[N+](C)(C)C1=CC=CC=C1
ZNEOHLHCKGUAEB-UHFFFAOYSA-N
3.1
buffer
25.0°C
7.3
eupmc
t1_6327
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
6-(p-toluidino)-2-naphthalenesulfonic acid sodium salt
CC1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)[O-].[Na+]
QZZGQOXRGFDEJP-UHFFFAOYSA-M
6.6435
buffer
25.0°C
7.4
eupmc
t1_9097
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
cyclopropylmethanaminium
[NH3+]CC1CC1
IGSKHXTUVXSOMB-UHFFFAOYSA-O
4.3771
complex
40.0°C
eupmc
t1_9068
syn oxatube
CCCCOc1ccc2c3c1COCc1c(OCCCC)ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(COCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCCCC)c4cc1)OCCCC
GSDHBERFHGECTJ-UHFFFAOYSA-N
D7D2+
C(CCC[N+]12CCN(CC1)CC2)CCC[N+]12CCN(CC1)CC2
OCAMOZRUFKPMGK-UHFFFAOYSA-N
5.4914
complex
25.0°C
eupmc
t1_8733
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Epinephrine,L-Adrenaline
CNCC(C1=CC(=C(C=C1)O)O)O
UCTWMZQNUQWSLP-VIFPVBQESA-N
3
buffer
25.0°C
7.0
eupmc
t1_8076
permethylated β-cyclodextrin
COC[C@@H]1O[C@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2OC)OC)[C@@H](OC)[C@@H]5OC)COC)[C@@H](OC)[C@@H]4OC)COC)[C@@H](OC)[C@@H]3OC)COC
DSDAICPXUXPBCC-UHFFFAOYSA-N
cholic acid sodium salt
[Na]OC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
NRHMKIHPTBHXPF-UHFFFAOYSA-M
1.7853
buffer
25.0°C
7.2
eupmc
t1_6032
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Met-Lys-Val-Gly-Tyr
NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CCSC)N
DCYVNCNNKQDGSC-UHFFFAOYSA-N
5.2148
buffer
27.0°C
7.0
eupmc
t1_6868
p-sulfonatocalix[4]arene-(tetrakis(hexyloxy) substitued)
CCCCCCOc1c2Cc3cc(cc(c3OCCCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCCCC)c3OCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
JQRILFSKMMBYBO-UHFFFAOYSA-J
picoplatin
Cc1ccccn1.[Cl-].[Cl-].[Pt+2].N
IIMIOEBMYPRQGU-UHFFFAOYSA-L
4.4314
water
25.0°C
eupmc
t1_1814
γ-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C...
GDSRMADSINPKSL-HSEONFRVSA-N
Pyranine
C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
KXXXUIKPSVVSAW-UHFFFAOYSA-K
2.0792
water
25.0°C
6.6
eupmc
t1_5520
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Methylarginine
CN=C(N)NCCCC(C(=O)O)N
NTNWOCRCBQPEKQ-UHFFFAOYSA-N
2.8808
buffer
25.0°C
7.4
eupmc
t1_9303
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
11-aminoundecanoic acid
C(CCCCCN)CCCCC(=O)O
GUOSQNAUYHMCRU-UHFFFAOYSA-N
3.1599
complex
25.0°C
eupmc
t1_8446 | 8444 | 8445 | 8447 | 8443 | 3071
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Sodium cation
[Na+]
FKNQFGJONOIPTF-UHFFFAOYSA-N
2.3455
water
65.0°C
7.0
eupmc
t1_8806 | 8812 | 8818
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
1-NAPTHYL-NHCOO-5KPEGOME
COCCOC(=O)Nc1cccc2c1cccc2
JTTXEPHLLQSBNH-UHFFFAOYSA-N
4.3295
water
5.0°C
7.0
eupmc
t1_5886
1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene
[Na]OS(=O)(=O)CCCCOC=1C=C(C=CC1)[C@@H]1N=C(OC1)CC1=C(C(=C(C(=C1CC)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])CC)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])CC
Dopamine hydrochloride
C1=CC(=C(C=C1CCN)O)O.Cl
CTENFNNZBMHDDG-UHFFFAOYSA-N
2.2504
Deuterium Oxide
25.0°C
eupmc
t1_5863 | 5540 | 5862 | 5519 | 5864 | 5857 | 5861
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
N6-Trimethyllysine
C[N+](C)(C)CCCCC(C(=O)O)N
MXNRLFUSFKVQSK-QMMMGPOBSA-O
4.3615
buffer
16.0°C
7.4
eupmc
t1_7261 | 7276
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
Sodium cation
[Na+]
FKNQFGJONOIPTF-UHFFFAOYSA-N
1.9022
complex
25.0°C
2.4
eupmc
t1_469 | 466
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
(1S,E)-(-)-Camphorquinone 3-oxime
CC1(C2CCC1(C(=O)C2=NO)C)C
YRNPDSREMSMKIY-VWXBLIEFSA-N
3.3783
buffer
25.0°C
4.8
eupmc
t1_7394
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
Butanoate
[O-]C(=O)CCC
FERIUCNNQQJTOY-UHFFFAOYSA-M
1.0969
buffer
25.0°C
6.9
eupmc
t1_9014
Zorb[4]arene
CCCCOc1c(OCCCC)c2COCc3c(OCCCC)c(OCCCC)c(c4c3cccc4)COCc3c(c(c(COCc4c(c(c(COCc1c1c2cccc1)c1ccccc41)OCCCC)OCCCC)c1c3cccc1)OCCCC)OCCCC
RGYJQCYNHZZYNJ-UHFFFAOYSA-N
N,N-dimethyl-N-(4-(methylthio)benzyl)-1-(4-(methylthio)phenyl)methanaminium
CSc1ccc(cc1)C[N+](Cc1ccc(cc1)SC)(C)C
LRLHMTSLKTYEAU-UHFFFAOYSA-N
5.3617
complex
25.0°C
eupmc
t1_8993
Corral[5]arene
COc1ccc2-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3cc(C#Cc4c(-c5c(C#Cc6c(-c7c(C#Cc2c1)cc(OC)cc7)ccc(c6)OC)cc(OC)cc5)ccc(c4)OC)c(OC)cc3)OC)OC
NVDJACRSCONGQJ-UHFFFAOYSA-N
(R)-1,1,2,4,4-pentamethylpiperazine-1,4-diium
C[C@@H]1C[N+](C)(C)CC[N+]1(C)C
PELQQERYNSAGTM-UHFFFAOYSA-N
6.9899
Methylene dichloride
25.0°C
eupmc
t1_6731
p-Sulfonatothiacalix[4]arene
Oc1c2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
RUNCKYHXTXCYJH-UHFFFAOYSA-N
2,2'-bipyridine
C1=CC=NC(=C1)C2=CC=CC=N2
ROFVEXUMMXZLPA-UHFFFAOYSA-N
1.7559
buffer
25.0°C
7.2
eupmc
t1_9297 | 7229
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
L-Alanine
CC(C(=O)O)N
QNAYBMKLOCPYGJ-REOHCLBHSA-N
3.0199
complex
25.0°C
eupmc
t1_5554 | 5562
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
5-hexynoic acid
C#CCCCC(=O)O
VPFMEXRVUOPYRG-UHFFFAOYSA-N
3.8277
buffer
25.0°C
11.5
eupmc
t1_7782
(1,1',4,4')-Tetraoxy-propylsulphite-bisnaftlen-methylen-bisglycouril Sodium
[Na]OS(=O)(=O)CCCOc1c2CN3C(=O)N4[C@]5([C@@]3(N(Cc2c(c2c1cccc2)OCCCS(=O)(=O)O[Na])C(=O)N5CN1[C@@]2(N(C4)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])c2c(c1OCCCS(=O)(=O)O[Na])cccc2)C)C)C
VRSQPMALCNLMKO-UHFFFAOYSA-J
cyclohexane-1,4-diaminium chloride
[NH3+][C@@H]1CC[C@H](CC1)[NH3+].[Cl-].[Cl-]
LSWJXVMHLYPGPM-UHFFFAOYSA-N
1.7559
complex
25.0°C
7.4
eupmc
t1_9336 | 1654
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
2-Methoxyphenol
COC1=CC=CC=C1O
LHGVFZTZFXWLCP-UHFFFAOYSA-N
4.0414
water
25.0°C
eupmc
t1_7262 | 7277
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
Potassium cation
[K+]
NPYPAHLBTDXSSS-UHFFFAOYSA-N
2.0304
complex
25.0°C
2.4
eupmc
t1_6200
p-sulfonatocalix[4]arene-(naphthoylamide-substituted)
Not supported with pagination yet
H-ARTKQTARK(me3)STGY-NH2
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)O)C(O)C)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)C(O)C)CCC(=O)N)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(N)C)CCCNC(=N)N
6.8513
buffer
25.0°C
7.4
eupmc
t1_7625 | 7626
dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril
OCCNC(=O)CCCCCN1C2C(N(C1=O)CCCCCC(=O)NCCO)N1C(=O)N2CN2C(=O)N(C3C2N(CCCCCC(=O)NCCO)C(=O)N3CCCCCC(=O)NCCO)CN2C(=O)N(C3C2N(CCCCCC(=O)NCCO)C(=O)N3CCCCCC(=O)NCCO)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1CCCCCC(=O)NCCO)CCCCCC(=O)NCCO)C1C3N(C(=O)N1CCCCCC(=O)NCCO)CCCCCC(=O)NCCO)[C@H]1[C@@H]2N(CCCCCC(=O)NCCO)C(=O)N1CCCCCC(...
QCTDGDJRWVIEPI-UHFFFAOYSA-N
Iodide anion
[I-]
XMBWDFGMSWQBCA-UHFFFAOYSA-M
7.1139
water
30.0°C
eupmc
t1_5344
Ethylenediaminetetraacetic acid
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
KCXVZYZYPLLWCC-UHFFFAOYSA-N
Strontium cation
[Sr+2]
PWYYWQHXAPXYMF-UHFFFAOYSA-N
8.8
water
25.0°C
eupmc
t1_826
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
N-Carboxybenzyl-L-Serine
C1=CC=C(C=C1)COC(=O)NC(CO)C(=O)O
GNIDSOFZAKMQAO-VIFPVBQESA-N
2.0374
buffer
25.0°C
6.9
eupmc
t1_5585 | 5584 | 5582 | 5586 | 5590 | 5581 | 6008 | 5583 | 5580
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
1-Adamantanecarboxylic acid
C1C2CC3CC1CC(C2)(C3)C(=O)O
JIMXXGFJRDUSRO-UHFFFAOYSA-N
6.9031
buffer
25.0°C
11.3
eupmc
t1_6122
Positand 1
[H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)([H])C5=CC(O6)=CC(OC7=CC8=CC(C[N+](C)(C)C)=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=CC(OC%12=CC%13=CC(C[N+](C)(C)C)=C%12)=C%11)([H])OC%14=C(C%10([H])CCC[N+](C)(C)C)C=C%15C(O[C@](C%16=CC%17=CC(O%13)=C%16)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC(C[N+](C)(C)C)=C%20)=CC(...
WOQWPKIRLUYEKF-ZAYADXDKSA-F
Sodium chloride
[Na+].[Cl-]
FAPWRFPIFSIZLT-UHFFFAOYSA-M
2.0792
buffer
25.0°C
7.3
eupmc
t1_3204
Di(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylicacid)-cyclophane
C1C2C3=CC=CC=C3C4=C5C6CC7=CC=CC=C7C8=CC(=CC(=C8)C9=CC=CC=C9CC3C7=CC=CC=C7C(=C24)C3=C5C2=CC=CC=C62)C2=CC=CC=C21
RPCGWYCINSMWQJ-UHFFFAOYSA-N
Codeine
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
OROGSEYTTFOCAN-DNJOTXNNSA-N
4.3385
buffer
25.0°C
7.4
eupmc
t1_4269
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
Ytterbium(III) chloride
Cl[Yb](Cl)Cl
CKLHRQNQYIJFFX-UHFFFAOYSA-K
3.5
water
25.0°C
eupmc
t1_6332
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
Trimethylamine N-oxide
[O-][N+](C)(C)C
UYPYRKYUKCHHIB-UHFFFAOYSA-N
4.2068
buffer
25.0°C
7.4
eupmc
t1_9254 | 9275 | 9271
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
Sodium cation
[Na+]
FKNQFGJONOIPTF-UHFFFAOYSA-N
3.2466
complex
25.0°C
eupmc
t1_7063
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Decyltrimethylammonium bromide
CCCCCCCCCC[N+](C)(C)C.[Br-]
PLMFYJJFUUUCRZ-UHFFFAOYSA-M
6.6812
complex
25.0°C
eupmc
t1_722
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
D-(+)-3-Phenyllactic acid
C1=CC=C(C=C1)CC(C(=O)O)O
VOXXWSYKYCBWHO-MRVPVSSYSA-N
1.9445
buffer
25.0°C
6.9
eupmc
t1_1921
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
4-(dimethylamino)benzonitrile
CN(C)C1=CC=C(C=C1)C#N
JYMNQRQQBJIMCV-UHFFFAOYSA-N
2.7482
water
25.0°C
eupmc
t1_6140 | 6131
Positand 1
[H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)([H])C5=CC(O6)=CC(OC7=CC8=CC(C[N+](C)(C)C)=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=CC(OC%12=CC%13=CC(C[N+](C)(C)C)=C%12)=C%11)([H])OC%14=C(C%10([H])CCC[N+](C)(C)C)C=C%15C(O[C@](C%16=CC%17=CC(O%13)=C%16)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC(C[N+](C)(C)C)=C%20)=CC(...
WOQWPKIRLUYEKF-ZAYADXDKSA-F
Sodium hexafluorophosphate
F[P-](F)(F)(F)(F)F.[Na+]
KMADQUOCJBLXRP-UHFFFAOYSA-N
3.6277
buffer
25.0°C
7.3
eupmc
t1_6973
carboxylate pillar[5]arene
O=C(COC1=C(CC2=CC(OCC(O)=O)=C(C3)C=C2OCC(O)=O)C=C(OCC(O)=O)C(CC4=C(OCC(O)=O)C=C(CC5=CC(OCC(O)=O)=C(CC6=C(OCC(O)=O)C=C3C(OCC(O)=O)=C6)C=C5OCC(O)=O)C(OCC(O)=O)=C4)=C1)O
UUMLCHRPVTXIDR-UHFFFAOYSA-N
N1,N6-dimethylhexane-1,6-diaminium chloride
C[NH2+]CCCCCC[NH2+]C.[Cl-].[Cl-]
CLFRJYFNXSYYIL-UHFFFAOYSA-N
7.5502
buffer
25.0°C
7.4
eupmc
t1_8415
Molecular Tweezer-sodium dimethylphosphonate
[O-]P(=O)(Oc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OP(=O)(C)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1)C.[Li+].[Li+]
GFQIOEQJZQFVCM-UHFFFAOYSA-L
propan-1-amine hydrochloride
CCCN.Cl
PYNUOAIJIQGACY-UHFFFAOYSA-N
2.9494
Deuterium Oxide
25.0°C
7.0
eupmc
t1_1645
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
5-Methoxyindole
COC1=CC2=C(C=C1)NC=C2
DWAQDRSOVMLGRQ-UHFFFAOYSA-N
4.6628
buffer
25.0°C
7.0
eupmc
t1_8816 | 8193 | 8191 | 8189 | 8822 | 8188
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
DBF-NHCOO-5kPEG-OMe
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO...
5.092
water
25.0°C
7.0
eupmc
t1_5527
sulfobutylether7-β-cyclodextrin
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](COCCCCS(=O)([O-])=O)O2)[C@@H](COCCCCS(=O)([O-])=O)O[C@@H]1O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H]3O[C@H]8COCCCCS(=O)([O-])=O)O[C@H]7COCCCCS(=...
PLHKEDFULBPJLK-ARDVHVDISA-G
[Amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium
C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=[NH2+])N)C(=[NH2+])N
FWBHETKCLVMNFS-UHFFFAOYSA-P
5.1461
water
25.0°C
6.9
eupmc
t1_1903 | 995 | 998
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Tetramethyl benzobis (imidazolium)
C[N+]1=CN(C)C2=CC([N+](C)=CN3C)=C3C=C21
BLQCVWBSTNLUAH-UHFFFAOYSA-N
5.6233
buffer
27.0°C
7.0
eupmc
t1_6303
p-sulfonatocalix[4]arene-(mono amidomethyl-substituted)
OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(N)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O
SCEDZMFDENVXKX-UHFFFAOYSA-J
D/L-Alanine
CC(C(=O)O)N
QNAYBMKLOCPYGJ-UHFFFAOYSA-N
2.0086
complex
25.0°C
8.0
eupmc
t1_7450
dodeca(PEG)bambus[6]uril
COCCOCCOCCN1C2C(N(C1=O)CCOCCOCCOC)N1C(=O)N2CN2C(=O)N(C3C2N(CCOCCOCCOC)C(=O)N3CCOCCOCCOC)CN2C(=O)N(C3C2N(CCOCCOCCOC)C(=O)N3CCOCCOCCOC)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1CCOCCOCCOC)CCOCCOCCOC)C1C3N(C(=O)N1CCOCCOCCOC)CCOCCOCCOC)C1C2N(CCOCCOCCOC)C(=O)N1CCOCCOCCOC
Bromide ion
[Br-]
CPELXLSAUQHCOX-UHFFFAOYSA-M
5.1139
water
25.0°C
7.0
eupmc
t1_8001 | 5901 | 5890 | 5888 | 5516 | 5903 | 5894
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
L-Lysine
C(CCN)CC(C(=O)O)N
KDXKERNSBIXSRK-YFKPBYRVSA-N
2.9353
buffer
25.0°C
7.4
eupmc
t1_8294
Monohydroxycucurbit[7]uril
O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7[C@H]8[C@@H]1N(CN2C6=O)C(=O)N8CN1C2(N(C7)C(=O)N6[C@@H]2N(C1=O)CN1[C@H]2N(C6)C(=O)N6[C@H]2N(C1=O)CN1C(=O)N2CN7C8C(N(C4)C(=O)N8CN4C2C1N(C4=O)C6)N(CN5C3=O)C7=O)O
MORDJPGOOHLSRC-UHFFFAOYSA-N
butane-1,4-diamine;dihydrochloride
C(CCN)CN.Cl.Cl
XXWCODXIQWIHQN-UHFFFAOYSA-N
5.7782
water
25.0°C
eupmc
t1_1393 | 1824
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
2,7-Dimethyldiazaphenanthrenium
C[N+]1=CC2=C(C=C1)C3=CC=[N+](C)C=C3C=C2
HGTRVNHMNGQPOQ-UHFFFAOYSA-N
4.946
buffer
25.0°C
7.0
eupmc
t1_7352
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
N6-Dimethyllysine
CN(C)CCCCC(C(=O)O)N
XXEWFEBMSGLYBY-ZETCQYMHSA-N
4.7782
buffer
25.0°C
10.0
eupmc
t1_2466
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
Sodium glycocholate
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
OABYVIYXWMZFFJ-ZUHYDKSRSA-M
3.3791
buffer
25.0°C
7.2
eupmc
t1_6980
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
H-ARTK(me3)QTAY-NH2
NC(=O)CCC(C(=O)NC(C(=O)NC(=O)C(NC(C(=O)N)Cc1ccc(cc1)O)C)C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C([NH3+])C)CCCNC(=[NH2+])N)CCCC[N+](C)(C)C
5.301
buffer
30.0°C
7.4
eupmc
t1_6660 | 6659
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Norfloxacin
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
OGJPXUAPXNRGGI-UHFFFAOYSA-N
4.2763
buffer
25.0°C
8.0
eupmc
t1_5147
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
1-Butanol
CCCCO
LRHPLDYGYMQRHN-UHFFFAOYSA-N
2
water
25.0°C
eupmc
t1_5684 | 5692
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
Sodium cyanoborohydride
[B-]C#N.[Na+]
BEOOHQFXGBMRKU-UHFFFAOYSA-N
2.004
buffer
25.0°C
11.3
eupmc
t1_6741
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
1-propanol
CCCO
BDERNNFJNOPAEC-UHFFFAOYSA-N
1.34
water
25.0°C
7.5
eupmc
t1_7484 | 7686
Dodecamethylbambus[6]uril
CN1[C@H]2[C@@H](N(C1=O)C)N3CN4[C@@H]5[C@@H](N(C(=O)N5C)C)N(C4=O)CN6[C@@H]7[C@@H](N(C(=O)N7C)C)N(C6=O)CN8[C@@H]9[C@@H](N(C(=O)N9C)C)N(C8=O)CN1[C@@H]4[C@@H](N(C(=O)N4C)C)N(C1=O)CN1[C@@H]4[C@@H](N(C(=O)N4C)C)N(C1=O)CN2C3=O
NWWBPKVPRVOAOB-JHBMUIHZSA-N
Sodium hydrosulfide hydrate
O.[Na+].[SH-]
ZNKXTIAQRUWLRL-UHFFFAOYSA-M
4.2304
complex
28.0°C
eupmc
t1_8033
Guanidinocalix[5]arene pentadodecyl ether
CCCCCCCCCCCCCOc1c2cc(cc1Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(NC(=N)[NH3+])c3)OCCCCCCCCCCCC)cc(NC(=N)[NH3+])c1)OCCCCCCCCCCCC)NC(=N)[NH3+]
YADJLLGRNIGFBM-UHFFFAOYSA-S
Oxaliplatin
C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]
DWAFYCQODLXJNR-BNTLRKBRSA-L
5.415
buffer
25.0°C
7.4
eupmc
t1_8409 | 8410
Molecular Tweezer-sodium dimethylphosphonate
[O-]P(=O)(Oc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OP(=O)(C)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1)C.[Li+].[Li+]
GFQIOEQJZQFVCM-UHFFFAOYSA-L
N-TOSYL-(S)-ARGININE METHYL ESTER HYDROCHLORIDE
COC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N.Cl
JIQFFACVQXXHMY-UHFFFAOYSA-N
3.5737
Deuterium Oxide
25.0°C
7.0
eupmc
t1_5112
4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
C1COCCOCCN2CCOCCOCCN1CCOCCOCC2
AUFVJZSDSXXFOI-UHFFFAOYSA-N
Rubidium cation
[Rb+]
NCCSSGKUIKYAJD-UHFFFAOYSA-N
4.3502
water
25.0°C
eupmc
t1_8201 | 8202
γ-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C...
GDSRMADSINPKSL-HSEONFRVSA-N
Procaine hydrochloride
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl
HCBIBCJNVBAKAB-UHFFFAOYSA-N
1.4598
water
25.0°C
eupmc
t1_305
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
3-Indolepropionic acid
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O
GOLXRNDWAUTYKT-UHFFFAOYSA-N
3.3617
buffer
27.0°C
7.0
eupmc
t1_7400
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
6-heptenoate
C=CCCCCC(=O)[O-]
RWNJOXUVHRXHSD-UHFFFAOYSA-M
2.6365
buffer
25.0°C
6.9
eupmc
t1_6186 | 7446
syn-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
1,3-dioxolane
C1COCO1
WNXJIVFYUVYPPR-UHFFFAOYSA-N
2.6544
25.0°C
eupmc
t1_8675 | 8678 | 8667
tetrakis(trimethylammonium) chloride cavitand
C[N+](CCCC1c2cc3c4cc2OCOc2c1cc1c(c2)OCOc2c(C1CCC[N+](C)(C)C)cc1C(c5cc(C3CCC[N+](C)(C)C)c(OCO4)cc5OCOc1c2)CCC[N+](C)(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-]
MQMOPHPEZHOMCH-UHFFFAOYSA-J
Sodium bromide
[Na+].[Br-]
JHJLBTNAGRQEKS-UHFFFAOYSA-M
3.0247
buffer
25.0°C
7.3
eupmc
t1_8037
singly ethyl-bridged bis(p-sulfonatocalix[4]arene)
Oc1c2Cc3cc(cc(c3OCCOc3c4Cc5cc(cc(c5O)Cc5cc(cc(Cc6c(c(Cc3cc(c4)S(=O)(=O)[O-])cc(c6)S(=O)(=O)[O-])O)c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-]
XJGGRACHYBHGNX-UHFFFAOYSA-F
Methyl viologen
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
FIKAKWIAUPDISJ-UHFFFAOYSA-L
7.0899
25.0°C
7.0
eupmc
t1_5799
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Symmetric-N,N-dimethylarginine
CNC(=NC)NCCCC(C(=O)O)N
HVPFXCBJHIIJGS-LURJTMIESA-N
3.1004
buffer
23.0°C
7.4
eupmc
t1_3751
Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate)
COP(=O)(Cc1cc2ccc1OCc1cc(COc3ccc(cc3CP(=O)(OC)[O-])C(C)(C)c3ccc(OCc4cc(COc5ccc(C2(C)C)cc5CP(=O)(OC)[O-])cc(c4)[N+](=O)[O-])c(c3)CP(=O)(OC)[O-])cc(c1)[N+](=O)[O-])[O-]
RLWSPQKHOVJQDK-UHFFFAOYSA-J
Propranolol
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
AQHHHDLHHXJYJD-UHFFFAOYSA-N
2.3096
complex
25.0°C
eupmc
t1_9193 | 9141
syn amine naphthotube
NCCN1C=C(N=N1)COC(C=C2)=C(CNCC3=C(OCC(N=N4)=CN4CCN)C=CC5=C3C=C6)C7=C2C8=C(C=C7)OC9CC8C%10=C(O9)C=CC%11=C%10C=CC(OCC(N=N%12)=CN%12CCN)=C%11CNCC%13=C(OCC(N=N%14)=CN%14CCN)C=CC%15=C%13C=CC(O%16)=C%15C%17C5=C6OC%16C%17
KSZNGLWWMGUKDY-UHFFFAOYSA-N
2-phenylacetic acid
C1=CC=C(C=C1)CC(=O)O
WLJVXDMOQOGPHL-UHFFFAOYSA-N
4.2236
buffer
25.0°C
5.8
eupmc
t1_4940
Cucurbit[6]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
MSBXTPRURXJCPF-UHFFFAOYSA-N
N,N-dimethylformamide
CN(C)C=O
ZMXDDKWLCZADIW-UHFFFAOYSA-N
3.2553
water
25.0°C
eupmc
t1_8031
Guanidinocalix[5]arene pentadodecyl ether
CCCCCCCCCCCCCOc1c2cc(cc1Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1cc(NC(=N)[NH3+])cc(c1OCCCCCCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(NC(=N)[NH3+])c3)OCCCCCCCCCCCC)cc(NC(=N)[NH3+])c1)OCCCCCCCCCCCC)NC(=N)[NH3+]
YADJLLGRNIGFBM-UHFFFAOYSA-S
oleic acid
CCCCCCCCC=CCCCCCCCC(=O)[O-]
ZQPPMHVWECSIRJ-KTKRTIGZSA-M
6.7853
buffer
25.0°C
7.4
eupmc
t1_6351
p-sulfonatocalix[4]arene-(mono aminoethyl-substituted)
NCCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
NGXVPHCRANGFBK-UHFFFAOYSA-N
D/L-Arginine
OC(=O)C(CCCNC(=[NH2+])N)N
ODKSFYDXXFIFQN-UHFFFAOYSA-O
2.6503
complex
25.0°C
8.0
eupmc
t1_6594 | 6596 | 6595 | 6614
p-Sulfonatocalix[5]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C1=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
HJPJNDWJYRVAIR-UHFFFAOYSA-N
Cinchonine
[H][C@@]1(C=C)[C@@H]2C[C@@]([C@@H](O)C3=CC=NC4=CC=CC=C43)([H])[N@](C1)CC2
KMPWYEUPVWOPIM-QAMTZSDWSA-N
4.7568
complex
25.0°C
2.0
eupmc
t1_7320
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Zinc cation
[Zn+2]
PTFCDOFLOPIGGS-UHFFFAOYSA-N
3.847
water
25.0°C
6.0
eupmc
t1_6776
4-sulfocalix[4]arene sodium salt
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)[O-])O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+]
GZPNIEYNWYONCE-UHFFFAOYSA-M
2-Aminopyridine
C1=CC=NC(=C1)N
ICSNLGPSRYBMBD-UHFFFAOYSA-N
3.7176
buffer
25.0°C
2.0
eupmc
t1_5780
p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted)
Not supported with pagination yet
N6-Trimethyllysine
C[N+](C)(C)CCCCC(C(=O)O)N
MXNRLFUSFKVQSK-QMMMGPOBSA-O
3.7709
buffer
25.0°C
7.4
eupmc
t1_1224 | 9344
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
4-Methoxyphenol
COC1=CC=C(C=C1)O
NWVVVBRKAWDGAB-UHFFFAOYSA-N
3.7033
buffer
25.0°C
7.0
eupmc
t1_1227 | 9342
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
3-Cyanophenol
C1=CC(=CC(=C1)O)C#N
SGHBRHKBCLLVCI-UHFFFAOYSA-N
3.716
buffer
25.0°C
7.0
eupmc
t1_408
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
O-Benzyl-L-Serine
C1=CC=C(C=C1)COCC(C(=O)O)N
IDGQXGPQOGUGIX-VIFPVBQESA-N
1.8388
buffer
25.0°C
6.9
eupmc
t1_5915
anti-Amide Naphthotube
[O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
JZWLSJBQEKMWNN-UHFFFAOYSA-N
Tetrahydropyran
C1CCOCC1
DHXVGJBLRPWPCS-UHFFFAOYSA-N
1.7782
25.0°C
eupmc
t1_6196
p-sulfonatocalix[4]arene-(carboxysulfonamide-substituted)
Oc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)S(=O)(=O)O)O)cc(c1)S(=O)(=O)O)O)S(=O)(=O)O)NS(=O)(=O)c1ccc(cc1)C(=O)O
JSZMPNBCMSNMSV-UHFFFAOYSA-N
H-ARTK(me3)QTARKSTGY-NH2
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)O)C(O)C)CO)NC(=O)C(NC(C(=O)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(N)C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
7.7903
buffer
25.0°C
7.4
eupmc
t1_6625 | 6632 | 6633
p-Sulfonatothiacalix[4]arene
Oc1c2Sc3cc(cc(c3O)Sc3cc(cc(Sc4c(c(Sc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
RUNCKYHXTXCYJH-UHFFFAOYSA-N
Cinchonidine
[H][C@@]1(C=C)[C@@H]2C[C@]([C@H](O)C3=CC=NC4=CC=CC=C43)([H])[N@](C1)CC2
KMPWYEUPVWOPIM-KODHJQJWSA-N
4.1434
buffer
25.0°C
2.0
eupmc
t1_535
β-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
WHGYBXFWUBPSRW-FOUAGVGXSA-N
(R)-2-Cyclohexyl-2-hydroxyacetic acid
C1CCC(CC1)C(C(=O)O)O
RRDPWAPIJGSANI-SSDOTTSWSA-N
2.8116
buffer
25.0°C
6.9
eupmc
t1_9206 | 9212 | 9219 | 9218
WNBP
[O-]C(=O)COc1cc(OCC(=O)[O-])c2-c3ccc4c(c3)cc(-c3cc(Cc5cc(-c6cc7cc(-c8cc(Cc1c2)c(OCC(=O)[O-])cc8OCC(=O)[O-])ccc7cc6)c(OCC(=O)[O-])cc5OCC(=O)[O-])c(cc3OCC(=O)[O-])OCC(=O)[O-])cc4.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
OKJHWNYJYJYEEI-UHFFFAOYSA-N
4-Bromophenyl-methylpyridinium
C[n+]1ccc(cc1)c1ccc(cc1)Br
RSSUYQNFAWFSGL-UHFFFAOYSA-N
6.4574
water
25.0°C
eupmc
t1_5020 | 5017 | 5018 | 1807 | 5019
α-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
HFHDHCJBZVLPGP-RWMJIURBSA-N
(R)-[1,1′-binaphthalene]-2,2′-diols
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O
PPTXVXKCQZKFBN-UHFFFAOYSA-N
2.0141
45.0°C
eupmc
t1_6493
(2-(((anthracen-9-ylmethyl)(methyl)amino)methyl)phenyl)boronic acid
B(C1=CC=CC=C1CN(C)CC2=C3C=CC=CC3=CC4=CC=CC=C42)(O)O
WINOYNXPYWZOTE-UHFFFAOYSA-N
D/L-Adrenaline
CNCC(C1=CC(=C(C=C1)O)O)O
UCTWMZQNUQWSLP-UHFFFAOYSA-N
3.7597
buffer
25.0°C
7.4
eupmc
t1_5657 | 5653 | 5654
γ-Cyclodextrin
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C...
GDSRMADSINPKSL-HSEONFRVSA-N
1-diadamantylcarboxylic acid
C1C2CC3C4C1C5CC(C4)(CC3C5C2)C(=O)O
JCSZAFPDYSCWCG-UHFFFAOYSA-N
4.1532
buffer
25.0°C
10.5
eupmc
t1_7159
p-Sulfonatocalix[5]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C1=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
HJPJNDWJYRVAIR-UHFFFAOYSA-N
Phenyltrimethylammonium Chloride
C[N+](C)(C)C1=CC=CC=C1.[Cl-]
MQAYPFVXSPHGJM-UHFFFAOYSA-M
4.1987
buffer
25.0°C
7.3
eupmc
t1_8272 | 8270 | 8273 | 8274 | 1174
p-Sulfonatocalix[6]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
BXOUPTJVBGEDIR-UHFFFAOYSA-H
Butyl Rhodamine B
O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC
PXKKZQSOBCSMMU-UHFFFAOYSA-N
4.4781
buffer
15.0°C
8.0
eupmc
t1_5801
Octa acid cavitand
C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
QRBHFBLGTROTMF-UHFFFAOYSA-N
Cyclopentylacetic acid
C1CCC(C1)CC(=O)O
YVHAIVPPUIZFBA-UHFFFAOYSA-N
4.1673
buffer
25.0°C
11.5
eupmc
t1_6383
p-sulfonatocalix[6]arene-(mono amidomethyl-substituted)
OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5OCCN)=C4O)=CC(S(=O)([O-])=O)=C3
NPFGNWLPWAEOIU-UHFFFAOYSA-H
D/L-Leucine
CCCC(C(=O)O)N
SNDPXSYFESPGGJ-UHFFFAOYSA-N
2.1461
complex
25.0°C
8.0
eupmc
t1_5795 | 5887
p-Sulfonatocalix[4]arene
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Benzyltrimethylammonium chloride
C[N+](Cc1ccccc1)(C)C.[Cl-]
KXHPPCXNWTUNSB-UHFFFAOYSA-M
4.0396
buffer
23.0°C
7.4
eupmc
t1_2997
Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril
Not supported with pagination yet
Adenine
C1=NC2=NC=NC(=C2N1)N
GFFGJBXGBJISGV-UHFFFAOYSA-N
4.6435
buffer
22.0°C
4.74
eupmc
t1_1503
Triphenylene receptor
CC(C(O[Na])=O)OC(C(OC(C)C(O[Na])=O)=C1)=CC2=C1C(C=C(OC(C(O[Na])=O)C)C(OC(C(O[Na])=O)C)=C3)=C3C4=C2C=C(OC(C(O[Na])=O)C)C(OC(C)C(O[Na])=O)=C4
MZDFZEPOZXXQLZ-UHFFFAOYSA-H
Vitamin C
C(C(C1C(=C(C(=O)O1)O)O)O)O
CIWBSHSKHKDKBQ-JLAZNSOCSA-N
0
buffer
25.0°C
7.1
eupmc
t1_7909
Cucurbit[8]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
CONWISUOKHSUDR-UHFFFAOYSA-N
Glycyl-phenylalanine
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN
JBCLFWXMTIKCCB-UHFFFAOYSA-N
3.8451
water
eupmc
t1_6005 | 5976
Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin
COC[C@H]1O[C@@H]2O[C@H]3[CH][CH][C@H](O[CH]3)O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3COC)O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3COC)O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3COC)O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@@H]3COC)O[C@H]1[C@H](OC)[C@H]2OC
DXSUZPPPVOAOGM-XJKUUVBXSA-N
Sodium hexafluorophosphate
F[P-](F)(F)(F)(F)F.[Na+]
KMADQUOCJBLXRP-UHFFFAOYSA-N
1.7199
buffer
25.0°C
11.7
eupmc
t1_6449
Cucurbit[7]uril-tetramethylrhodamine conjugate
CN(c1ccc2c(c1)oc1-c(c2c2cc(ccc2C(=O)[O-])C(=O)NCCC(=O)N2Cc3ccccc3-c3c(-c4c2cccc4)nnn3CCCCC23N4CN5C(=O)N6C7C5N5CN2C(=O)N2C3(C)N(C4=O)CN3C4N(C2)C(=O)N2C4N(C3=O)CN3C4N(C2)C(=O)N2C4N(C3=O)CN3C4N(C2)C(=O)N2CN8C(=O)N9CN%10C(=O)N(CN7C5=O)C5N(C6)C(=O)N(C%105)CN5C(=O)N(C8C95)CN(C3=O)C42)ccc(=[N+](C)C)c1)C
PBNBYLJTNLWXOD-UHFFFAOYSA-N
Hexamethylenediamine
C(CCCN)CCN
NAQMVNRVTILPCV-UHFFFAOYSA-N
7.3365
buffer
25.0°C
7.0
eupmc
t1_6125 | 6134
Positand 1
[H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC[N+](C)(C)C)([H])C5=CC(O6)=CC(OC7=CC8=CC(C[N+](C)(C)C)=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=CC(OC%12=CC%13=CC(C[N+](C)(C)C)=C%12)=C%11)([H])OC%14=C(C%10([H])CCC[N+](C)(C)C)C=C%15C(O[C@](C%16=CC%17=CC(O%13)=C%16)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC(C[N+](C)(C)C)=C%20)=CC(...
WOQWPKIRLUYEKF-ZAYADXDKSA-F
Sodium thiocyanate
C(#N)[S-].[Na+]
VGTPCRGMBIAPIM-UHFFFAOYSA-M
3.1101
buffer
25.0°C
7.3
eupmc