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_7798 | 7799
(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
N,N'-bis(2-dimethylammonioethyl)-Naphthalene diimide
O=C(N3CC[N+](C)([H])C)C1=C(C(C3=O)=CC=C2C4=O)C2=C(C(N4CC[N+](C)([H])C)=O)C=C1
HPJFXFRNEJHDFR-UHFFFAOYSA-P
6.3539
buffer
25.0°C
7.4
eupmc
t1_560 | 555
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(-)-Mandelic acid methyl ester
COC(=O)C(C1=CC=CC=C1)O
ITATYELQCJRCCK-MRVPVSSYSA-N
1.8022
buffer
25.0°C
4.8
eupmc
t1_8363 | 8364 | 1735 | 8361 | 8360 | 8365 | 8362
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
Berberine chloride
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
VKJGBAJNNALVAV-UHFFFAOYSA-M
2.0715
buffer
25.0°C
7.2
eupmc
t1_8264 | 8260 | 8261 | 8262 | 720
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
Neutral Red protonated
Cc1cc2nc3-c([nH]c2cc1N)cc(=[N+](C)C)cc3
KPTCDDDZAJVXHD-UHFFFAOYSA-O
3.5333
buffer
45.0°C
4.5
eupmc
t1_5986
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
Ac-AARKSAPY-NH2
NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)Cc1ccc(cc1)O)C)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)CCCNC(=N)N
KRLPMWSEXDOEDH-UHFFFAOYSA-N
3.6575
buffer
30.0°C
7.4
eupmc
t1_4370
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
Methanaminium
C[NH3+]
BAVYZALUXZFZLV-UHFFFAOYSA-O
2.65
complex
25.0°C
2.0
eupmc
t1_5301
Dicyclohexano-18-Crown-6
C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2
BBGKDYHZQOSNMU-UHFFFAOYSA-N
Calcium cation
[Ca+2]
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
0.3997
water
25.0°C
eupmc
t1_9332 | 1203
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
1,3-Benzodioxol-5-ol
C1OC2=C(O1)C=C(C=C2)O
LUSZGTFNYDARNI-UHFFFAOYSA-N
4.3116
water
25.0°C
eupmc
t1_7852
Dimetoxixylyleneglycoluril trimer
[Na]OS(=O)(=O)CCCOc1ccc(c2c1CN1C(=O)N3[C@]4([C@@]1(N(C2)C(=O)N4CN1[C@@H]2N(C3)C(=O)N3[C@@H]2N(C1=O)CN1[C@@]2(N(C3)C(=O)N3[C@]2(C)N(C1=O)Cc1c(C3)c(OCCCS(=O)(=O)O[Na])ccc1OCCCS(=O)(=O)O[Na])C)C)C)OCCCS(=O)(=O)O[Na]
FFKAAKOFDVLEDP-UHFFFAOYSA-J
PBS-1086
O=C1C=C(NC(=O)c2cc3ccccc3nc2O)[C@@H]([C@H]2[C@@H]1O2)O
UJCWXUAAARPKOM-UHFFFAOYSA-N
3.8692
buffer
25.0°C
7.4
eupmc
t1_7944 | 7945 | 7943
cucurbit[7]uril-hexaethylene glycol-berberine conjugate
O=C1N2CN3C4N5CN6C2C2(N1CN1[C@@H]7N(CN2C6=O)C(=O)N2[C@@H]7N(C1=O)CN1[C@@H]6N(C2)C(=O)N2C6N(C1=O)CN1C6N(C2)C(=O)N2C6N(C1=O)CN1C(=O)N6CN7C(=O)N8CN(C3=O)C4N(C5=O)CN3C8C7N(C3=O)CN3C6C1N(C3=O)C2)OCc1nnn(c1)CCOCCOCCOCCOCCOCCCOc1ccc2c(c1O)c[n+]1c(-c3cc4OCOc4cc3CC1)c2.[Br-]
1-Adamantanamine
C1C2CC3CC1CC(C2)(C3)N
DKNWSYNQZKUICI-UHFFFAOYSA-N
7.8908
buffer
25.0°C
7.45
eupmc
t1_8290
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
Methyl viologen
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
FIKAKWIAUPDISJ-UHFFFAOYSA-L
7.2041
water
25.0°C
eupmc
t1_8096
cucurbit[10]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%18N(C5=O)CN5C%19C%20N(C5=O)CN5C%21C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C1=O
AJJRSBHJPIUSSF-UHFFFAOYSA-N
Tris(1,10-phenanthroline)ruthenium(2+)
C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru+2]
ASAYKRGNWRXMKP-UHFFFAOYSA-N
7.9031
water
25.0°C
eupmc
t1_7417
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
Heptanoate
CCCCCCC(=O)[O-]
MNWFXJYAOYHMED-UHFFFAOYSA-M
2.4786
buffer
25.0°C
6.9
eupmc
t1_6376
p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted)
OC(=O)COc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
JXLSDVPUYOTZDQ-UHFFFAOYSA-N
D/L-Aspartic acid
[O-]C(=O)CC(C(=O)O)N
CKLJMWTZIZZHCS-UHFFFAOYSA-M
3.5053
complex
25.0°C
8.0
eupmc
t1_2477
Mono(6-amino-6-deoxy)-β-Cyclodextrin
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)[NH3+]
OZBFLQITCMCIOY-FOUAGVGXSA-O
Sodium glycocholate
CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
OABYVIYXWMZFFJ-ZUHYDKSRSA-M
3.317
buffer
25.0°C
7.2
eupmc
t1_8146 | 6861
p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted)
Not supported with pagination yet
Lucigenin
C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+](=O)[O-]
KNJDBYZZKAZQNG-UHFFFAOYSA-N
6.6394
buffer
25.0°C
7.4
eupmc
t1_7002 | 7193
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
Phenyltrimethylammonium
C[N+](C)(C)C1=CC=CC=C1
ZNEOHLHCKGUAEB-UHFFFAOYSA-N
4.5999
buffer
25.0°C
7.3
eupmc
t1_6259
5,11,17,23-Tetrakis(dihydroxyphosphoryl)-25,26, 27,28-tetrapropoxycalix[4]arene
CCCOc1c2Cc3cc(cc(c3OCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)P(=O)(O)O)cc(c4)P(=O)(O)O)OCCC)c3OCCC)P(=O)(O)O)P(=O)(O)O
OSKRTLAKFCXOKV-UHFFFAOYSA-N
2-phenylethylamine hydrochloride
C1=CC=C(C=C1)CCN.Cl
SKHIBNDAFWIOPB-UHFFFAOYSA-N
2.1614
buffer
25.0°C
7.3
eupmc
t1_221 | 8750 | 7916
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
Phenyl-β-D-galactopyranoside
C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
NEZJDVYDSZTRFS-YBXAARCKSA-N
4.4507
water
eupmc
t1_7898 | 7895 | 571 | 929
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
Trp-Gly-Gly
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)NCC(=O)O)N
JVTHMUDOKPQBOT-NSHDSACASA-N
5.1988
water
22.0°C
eupmc
t1_6112
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
Pyridoxal-5’-phosphate
O=Cc1c(COP(=O)([O-])[O-])cnc(c1O)C
NGVDGCNFYWLIFO-UHFFFAOYSA-L
6.301
buffer
25.0°C
7.4
eupmc
t1_6290
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
D/L-histidine
NC(C(=O)O)Cc1c[nH]cn1
HNDVDQJCIGZPNO-UHFFFAOYSA-N
2.7007
complex
25.0°C
8.0
eupmc
t1_5964 | 5995
tetra-endo-methyl octa acid cavitand
CC1=C2C3=CC4=C1OC5C6=CC7=CC(=C6)OC8=CC(=CC(=C8)C(=O)O)OC9=CC1=CC(=C9)C6OC8=C(C=C(C4CCC(=O)O)C(=C8C)O5)C(C4=C(O6)C(=C5C(=C4)C(C4=C6C(=C(C(=C4)C3CCC(=O)O)OC(O2)C2=CC(=CC(=C2)OC2=CC(=CC(=C2)C(=O)O)OC2=CC(=CC(=C2)C(O5)O6)OC2=CC(=CC(=C2)C(=O)O)O1)OC1=CC(=CC(=C1)C(=O)O)O7)C)CCC(=O)O)C)CCC(=O)O
MVNXUSDPYWFWLZ-UHFFFAOYSA-N
Sodium perchlorate
[O-]Cl(=O)(=O)=O.[Na+]
BAZAXWOYCMUHIX-UHFFFAOYSA-M
1.8588
buffer
25.0°C
11.3
eupmc
t1_7448
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
2-methyl-1,3-dioxolane
CC1OCCO1
HTWIZMNMTWYQRN-UHFFFAOYSA-N
4.3365
water
25.0°C
7.0
eupmc
t1_7423
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
3-methylphenylacetate
[O-]C(=O)Cc1cccc(c1)C
GJMPSRSMBJLKKB-UHFFFAOYSA-M
1.0755
buffer
25.0°C
6.9
eupmc
t1_6881 | 6955 | 6873
Molecular Tweezer-sodium diacetate
[O-]C(=O)COc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OCC(=O)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1.[Na+].[Na+]
FVPOYQYRUDHAKA-UHFFFAOYSA-L
N-acetyl-L-lysine methyl ester hydrochloride
CC(=O)NC(CCCCN)C(=O)OC.Cl
PCHGTXYLEAQWOM-QRPNPIFTSA-N
3.2575
buffer
25.0°C
7.2
eupmc
t1_1082 | 6714 | 6721 | 6719
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
Rhodamine B
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
PYWVYCXTNDRMGF-UHFFFAOYSA-N
3.7298
buffer
25.0°C
7.2
eupmc
t1_5297
Dicyclohexano-18-Crown-6
C1CCC2C(C1)OCCOCCOC3CCCCC3OCCOCCO2
BBGKDYHZQOSNMU-UHFFFAOYSA-N
Cesium cation
[Cs+]
NCMHKCKGHRPLCM-UHFFFAOYSA-N
1.2
water
25.0°C
eupmc
t1_8353 | 8352
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-(dimethylamino)benzonitrile
CN(C)C1=CC=C(C=C1)C#N
JYMNQRQQBJIMCV-UHFFFAOYSA-N
8.8678
water
25.0°C
7.0
eupmc
t1_6792
5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene
Not supported with pagination yet
clodronate
ClC(P(=O)([O-])[O-])(P(=O)([O-])[O-])Cl
ACSIXWWBWUQEHA-UHFFFAOYSA-J
7.8195
buffer
25.0°C
7.4
eupmc
t1_6693 | 7459 | 982
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
2,3-Diazabicyclo(2.2.2)oct-2-ene
C1CC2CCC1N=N2
JOHCCHGNXMXHPU-UHFFFAOYSA-N
2.9714
complex
25.0°C
6.0
eupmc
t1_6669
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
N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane
C[N+]12CC[N+](CC1)(CC2)C
SESBXFAPJKDPLA-UHFFFAOYSA-N
7.1761
complex
25.0°C
7.0
eupmc
t1_7978 | 7976 | 7985 | 7979 | 7977 | 7986 | 7974 | 7975 | 7984 | 7987
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
(-)-camphor
CC1(C2CCC1(C(=O)C2)C)C
DSSYKIVIOFKYAU-OIBJUYFYSA-N
5.611
water
40.14°C
eupmc
t1_2404
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
cyclopentanecarboxylic acid
C1CCC(C1)C(=O)O
JBDSSBMEKXHSJF-UHFFFAOYSA-N
2.7348
buffer
25.0°C
9.2
eupmc
t1_6445
p-sulfonatocalix[8]arene-(mono aminoethyl-substituted)
OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC3=C(O)C4=CC(S(=O)([O-])=O)=C3)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=C(O)C(CC6=CC(S(=O)([O-])=O)=CC(CC7=CC(S(=O)([O-])=O)=CC(CC8=C(O)C(CC9=CC(S(=O)([O-])=O)=CC(C4)=C9O)=CC(S(=O)([O-])=O)=C8)=C7OCCN)=C6O)=CC(S(=O)([O-])=O)=C5
MDEXUYPNWJWGTK-UHFFFAOYSA-F
D/L-Arginine
OC(=O)C(CCCNC(=[NH2+])N)N
ODKSFYDXXFIFQN-UHFFFAOYSA-O
2.9096
complex
25.0°C
8.0
eupmc
t1_5897 | 5899 | 5902 | 8000
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-Arginine
C(CC(C(=O)O)N)CN=C(N)N
ODKSFYDXXFIFQN-BYPYZUCNSA-N
3.2698
buffer
25.0°C
8.0
eupmc
t1_8417 | 8418
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
D/L-Adrenaline
CNCC(C1=CC(=C(C=C1)O)O)O
UCTWMZQNUQWSLP-UHFFFAOYSA-N
2.5911
Deuterium Oxide
25.0°C
7.0
eupmc
t1_677 | 8209
heptakis-O-(2-hydroxypropyl)-β Cyclodextrin
CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
ODLHGICHYURWBS-LKONHMLTSA-N
Erythrosin B
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+]
RAGZEDHHTPQLAI-UHFFFAOYSA-L
2.404
buffer
25.0°C
5.0
eupmc
t1_7795
(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
Methyl viologen
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
FIKAKWIAUPDISJ-UHFFFAOYSA-L
5.4487
buffer
25.0°C
7.4
eupmc
t1_7137
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-Adamantane acetate potassium salt
[O-]C(=O)CC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3.[K+]
KGPOHEGJOWTNSQ-UHFFFAOYSA-M
5.0294
complex
25.0°C
9.94
eupmc
t1_6951 | 6871 | 6879 | 8170
Molecular Tweezer-Sodium disulfonate
O=S(OC1=C2C(C3C4=CC5=C(C=C4C2C3)C6C7=C(C5C6)C=CC=C7)=C(OS(=O)([O-])=O)C8=C1C9C%10=CC(C%11C(C=CC=C%12)=C%12C%13C%11)=C%13C=C%10C8C9)([O-])=O.[Na+].[Na+]
KQIVRWYVJRHBRE-UHFFFAOYSA-L
N-acetyl-L-lysine methyl ester hydrochloride
CC(=O)NC(CCCCN)C(=O)OC.Cl
PCHGTXYLEAQWOM-QRPNPIFTSA-N
4.6769
buffer
25.0°C
7.2
eupmc
t1_6538
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
Lysyllysyllysine
C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N
WBSCNDJQPKSPII-KKUMJFAQSA-N
4.4771
buffer
25.0°C
8.0
eupmc
t1_6297
p-sulfonatocalix[4]arene-(mono-carboxymethyl-substituted)
OC1=C(CC2=CC(S(=O)([O-])=O)=CC(CC(C=C3S(=O)([O-])=O)=C4OCC(O)=O)=C2O)C=C(S(=O)([O-])=O)C=C1CC5=CC(S(=O)([O-])=O)=CC(CC4=C3)=C5O
CNTRBKGZQAHTGV-UHFFFAOYSA-N
D/L-Aspartic acid
[O-]C(=O)CC(C(=O)O)N
CKLJMWTZIZZHCS-UHFFFAOYSA-M
3.4551
complex
25.0°C
8.0
eupmc
t1_7046
propyl sulfonated pillar[5]arene
O=S(CCCOC1=C(CC2=CC(OCCCS(=O)([O-])=O)=C(C3)C=C2OCCCS(=O)([O-])=O)C=C(OCCCS(=O)([O-])=O)C(CC4=C(OCCCS(=O)([O-])=O)C=C(CC5=CC(OCCCS(=O)([O-])=O)=C(CC6=C(OCCCS(=O)([O-])=O)C=C3C(OCCCS(=O)([O-])=O)=C6)C=C5OCCCS(=O)([O-])=O)C(OCCCS(=O)([O-])=O)=C4)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
SHRBMRRMPBDXSD-UHFFFAOYSA-D
Methyl viologen
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
FIKAKWIAUPDISJ-UHFFFAOYSA-L
5.3096
buffer
25.0°C
7.4
eupmc
t1_7215 | 7210
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
Diethyl methylphosphonate
CCOP(=O)(C)OCC
NYYLZXREFNYPKB-UHFFFAOYSA-N
1.5232
buffer
20.0°C
7.0
eupmc
t1_6418
2-[13,29,32-Tris(carboxymethyl)-8,15,27,34-tetraoxo-2,21-dioxa-7,10,13,16,26,29,32,35-octazapentacyclo[34.2.2.23,6.217,20.222,25]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaen-10-yl]acetic acid
C(=O)(O)CN1CCN(CC(NC=2C=CC(OC3=CC=C(NC(CN(CCN(CC(NC4=CC=C(OC=5C=CC(NC(C1)=O)=CC5)C=C4)=O)CC(=O)O)CC(=O)O)=O)C=C3)=CC2)=O)CC(=O)O
PCQXZFIATDPNBV-UHFFFAOYSA-N
Dopamine hydrochloride
C1=CC(=C(C=C1CCN)O)O.Cl
CTENFNNZBMHDDG-UHFFFAOYSA-N
1.2
complex
23.0°C
8.0
eupmc
t1_6788
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-Chloropyridine
C1=CC=NC(=C1)Cl
OKDGRDCXVWSXDC-UHFFFAOYSA-N
2.1523
buffer
25.0°C
2.0
eupmc
t1_5026
4,7,13,18-Tetraoxa-1,10-diazabicyclo[8.5.5]icosane
C1COCCN2CCOCCN1CCOCCOCC2
LVNQVIZBPSRXAN-UHFFFAOYSA-N
Potassium cation
[K+]
NPYPAHLBTDXSSS-UHFFFAOYSA-N
2
water
25.0°C
eupmc
t1_8403
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
(S)-Lysinyl-(S)-threoninyl-(S)-threoninyl-(S)-lysine
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@H](O)C)[C@H](O)C)N
YPHJRIPMMFHJQN-UHFFFAOYSA-N
3.7404
buffer
25.0°C
7.0
eupmc
t1_5786
p-sulfonatocalix[4]arene-(aminomethylphenyl-substituted)
Not supported with pagination yet
L-Lysine
C(CCN)CC(C(=O)O)N
KDXKERNSBIXSRK-YFKPBYRVSA-N
2.301
buffer
25.0°C
7.4
eupmc
t1_7402
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
Octanoate
CCCCCCCC(=O)[O-]
WWZKQHOCKIZLMA-UHFFFAOYSA-M
3.389
buffer
25.0°C
6.9
eupmc
t1_6314 | 6316 | 6320 | 6318
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
Mono-Trp Gly6 target
O=C(N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)CNC(=O)CNC(=O)C
ZAFHJWMYLXQRDD-UHFFFAOYSA-N
4.2517
buffer
27.0°C
7.0
eupmc
t1_8501
Zeolite Y2.55 (FAU)
Not supported with pagination yet
Histamine
C1=C(NC=N1)CCN
NTYJJOPFIAHURM-UHFFFAOYSA-N
4.2529
buffer
25.0°C
7.2
eupmc
t1_8571 | 8572 | 8570 | 9222 | 9223 | 9221
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
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-diol
C1C2C3CC4(CC2C5CC1(CC3C5C4)O)O
GXAHVKOYBPXTKV-UHFFFAOYSA-N
5.0338
water
25.0°C
eupmc
t1_4936
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
N-methyl-N-(4-(2-(1-methylpyridin-4(1H)-ylidene)ethylidene)cyclohexa-2,5-dien-1-ylidene)methanaminium
CN1C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C1
WVKVDDALQQZUGC-UHFFFAOYSA-N
5
buffer
25.0°C
7.2
eupmc
t1_1069 | 8325
heptakis-O-(2-hydroxypropyl)-β Cyclodextrin
CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O
ODLHGICHYURWBS-LKONHMLTSA-N
Neutral red hydrochloride
CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl
PGSADBUBUOPOJS-UHFFFAOYSA-N
3.0652
buffer
20.0°C
7.5
eupmc
t1_5665 | 5660
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-aminodiamantane
C1C2CC3C4C1C5CC(C4)(CC3C5C2)N
IRZSXXANDDTGDD-UHFFFAOYSA-N
5.0547
buffer
25.0°C
7.4
eupmc
t1_6499
5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene
Not supported with pagination yet
Lucigenin
C[n+]1c2ccccc2c(c2c1cccc2)c1c2ccccc2[n+](c2c1cccc2)C.[O-][N+](=O)[O-].[O-][N+](=O)[O-]
KNJDBYZZKAZQNG-UHFFFAOYSA-N
6.48
buffer
25.0°C
7.5
eupmc
t1_5900
2-[[Methyl[5-[2-oxo-3-formyl-7-(diethylamino)-2H-1-benzopyran-4-yl]pentyl]amino]methyl]phenylboronic acid
CN(CCCCCC1=C(C(OC2=C1C=CC(=C2)N(CC)CC)=O)C=O)CC2=C(C=CC=C2)B(O)O
SIZZSPLDKBWHPR-UHFFFAOYSA-N
D-Glucosamine
C(C1C(C(C(C(O1)O)N)O)O)O
MSWZFWKMSRAUBD-IVMDWMLBSA-N
0.9024
complex
37.0°C
7.0
eupmc
t1_8769
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
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
KKZJGLLVHKMTCM-UHFFFAOYSA-N
10.7709
buffer
25.0°C
7.1
eupmc
t1_9078
syn oxatube
CCCCOc1ccc2c3c1COCc1c(OCCCC)ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(COCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCCCC)c4cc1)OCCCC
GSDHBERFHGECTJ-UHFFFAOYSA-N
D14D2+
C(CCCCCC[N+]12CCN(CC1)CC2)CCCCCCC[N+]12CCN(CC1)CC2
ZOCUNLOILFJUEU-UHFFFAOYSA-N
8.3802
complex
25.0°C
eupmc
t1_8036
homoditopic doubly ethyl-bridged bis(p-sulfonatocalix[4]arene)
Oc1c2Cc3cc(cc4c3OCCOc3c5Cc6cc(cc(Cc7c(OCCOc8c(Cc1cc(c2)S(=O)(=O)[O-])cc(cc8Cc1c(c(C4)cc(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-])c(Cc1c(c(Cc3cc(c5)S(=O)(=O)[O-])cc(c1)S(=O)(=O)[O-])O)cc(c7)S(=O)(=O)[O-])c6O)S(=O)(=O)[O-])S(=O)(=O)[O-]
LTVBDCSUPZIRDL-UHFFFAOYSA-F
Methyl viologen
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
FIKAKWIAUPDISJ-UHFFFAOYSA-L
6.5551
25.0°C
7.0
eupmc
t1_7035
sodium sulfonated pillar[6]arene
Not supported with pagination yet
N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium chloride
C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[Cl-]
PYIHTIJNCRKDBV-UHFFFAOYSA-L
11.0792
buffer
25.0°C
7.4
eupmc
t1_5951
1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene
[Na]OS(=O)(=O)CCCCOC=1C=C(C=CC1)[C@@H]1N=C(OC1)CC1=C(C(=C(C(=C1C)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])C)CC=1OC[C@@H](N1)C1=CC(=CC=C1)OCCCCS(=O)(=O)O[Na])C
Dopamine hydrochloride
C1=CC(=C(C=C1CCN)O)O.Cl
CTENFNNZBMHDDG-UHFFFAOYSA-N
2.2068
Deuterium Oxide
25.0°C
eupmc
t1_7431
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
Cyclobutanol
C1CC(C1)O
KTHXBEHDVMTNOH-UHFFFAOYSA-N
1.1461
buffer
25.0°C
6.9
eupmc
t1_6306
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-phenylalanine
NC(C(=O)O)Cc1ccccc1
COLNVLDHVKWLRT-UHFFFAOYSA-N
2.6928
complex
25.0°C
8.0
eupmc
t1_4315 | 4307
15-crown-5
C1COCCOCCOCCOCCO1
VFTFKUDGYRBSAL-UHFFFAOYSA-N
Lithium perchlorate
[Li+].[O-]Cl(=O)(=O)=O
MHCFAGZWMAWTNR-UHFFFAOYSA-M
4
Propylene carbonate
25.0°C
eupmc
t1_6893 | 6963
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
H-Lys-Ala-Ala-OH
CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N
FZIJIFCXUCZHOL-CIUDSAMLSA-N
3.0613
buffer
25.0°C
7.6
eupmc
t1_8758 | 227 | 312
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
Tryptamine
C1=CC=C2C(=C1)C(=CN2)CCN
APJYDQYYACXCRM-UHFFFAOYSA-N
4.7101
buffer
25.0°C
7.0
eupmc
t1_6407
p-sulfonatocalix[8]arene
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c6)S(=O)(=O)[O-])O)cc(c5)S(=O)(=O)[O-])O)cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
KCEGJGDGMRAJEP-UHFFFAOYSA-F
D/L-phenylalanine
NC(C(=O)O)Cc1ccccc1
COLNVLDHVKWLRT-UHFFFAOYSA-N
3.476
complex
25.0°C
8.0
eupmc
t1_2954
Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril
Not supported with pagination yet
p-Phenylenediamine
C1=CC(=CC=C1N)N
CBCKQZAAMUWICA-UHFFFAOYSA-N
4.9031
buffer
22.0°C
4.74
eupmc
t1_7281 | 7270
Calix[4]arene
C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5
GQPLZGRPYWLBPW-UHFFFAOYSA-N
Strontium cation
[Sr+2]
PWYYWQHXAPXYMF-UHFFFAOYSA-N
3.4616
complex
25.0°C
2.4
eupmc
t1_6849
propyl sulfonated pillar[5]arene
O=S(CCCOC1=C(CC2=CC(OCCCS(=O)([O-])=O)=C(C3)C=C2OCCCS(=O)([O-])=O)C=C(OCCCS(=O)([O-])=O)C(CC4=C(OCCCS(=O)([O-])=O)C=C(CC5=CC(OCCCS(=O)([O-])=O)=C(CC6=C(OCCCS(=O)([O-])=O)C=C3C(OCCCS(=O)([O-])=O)=C6)C=C5OCCCS(=O)([O-])=O)C(OCCCS(=O)([O-])=O)=C4)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
SHRBMRRMPBDXSD-UHFFFAOYSA-D
N1,N1,N1,N5,N5,N5-hexamethylpentane-1,5-diaminium iodide
C[N+](CCCCC[N+](C)(C)C)(C)C.[I-].[I-]
SRFSMBZBBSVMKO-UHFFFAOYSA-L
5.5224
buffer
25.0°C
7.4
eupmc
t1_7112
carboxylate pillar[6]arene
O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
GRFACYXUEIAQGM-SYIFUDGMSA-N
Cadaverine (fully protonated form)
[NH3+]CCCCC[NH3+]
VHRGRCVQAFMJIZ-UHFFFAOYSA-P
6.2989
buffer
25.0°C
7.4
eupmc
t1_8805
Cucurbit[5]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O
VKSVEHYLRGITRK-UHFFFAOYSA-N
Ethene
C=C
VGGSQFUCUMXWEO-UHFFFAOYSA-N
2.3139
Deuterium Oxide
25.0°C
7.0
eupmc
t1_8666
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
Cesium chloride, Caesium chloride
[Cl-].[Cs+]
AIYUHDOJVYHVIT-UHFFFAOYSA-M
2.4624
Deuterium Oxide
25.0°C
eupmc
t1_7894 | 7956
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
L-Tryptophyl-L-proline
C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)O
DXYQIGZZWYBXSD-JSGCOSHPSA-N
5.1662
water
22.0°C
eupmc
t1_8760 | 7891 | 7953
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
L-Tryptophanamide
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N
JLSKPBDKNIXMBS-VIFPVBQESA-N
5.9685
buffer
25.0°C
7.0
eupmc
t1_9050
Oxatub[4]arene TA4
CCCCOc1cc2COCc3cc(OCCCC)cc4c3cc(OCCCC)cc4COCc3c(OCCCC)ccc4c3ccc(c4COCc3c4c(c(COCc5c(c1)c2cc(c5)OCCCC)c(OCCCC)cc4)ccc3OCCCC)OCCCC
RDSCHXSKYCKZCY-UHFFFAOYSA-N
N-(4-iodobenzyl)-1-(4-iodophenyl)-N,N-dimethylmethanaminium
Ic1ccc(cc1)C[N+](Cc1ccc(cc1)I)(C)C
GSOYBOSABZKPMC-UHFFFAOYSA-N
6.1875
complex
25.0°C
eupmc
t1_7038
sulfonated pillar[5]arene
Not supported with pagination yet
1,4-phenylenedimethanaminium chloride
[NH3+]Cc1ccc(cc1)C[NH3+].[Cl-].[Cl-]
MMRSJZODOAQOTM-UHFFFAOYSA-N
4.143
buffer
25.0°C
7.4
eupmc
t1_7053
carboxylate pillar[6]arene
O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
GRFACYXUEIAQGM-SYIFUDGMSA-N
1-Adamantylammonium chloride
C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]
WOLHOYHSEKDWQH-UHFFFAOYSA-N
7.3243
buffer
25.0°C
7.4
eupmc
t1_6011 | 2407
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
Cycloheptanecarboxylic acid
C1CCCC(CC1)C(=O)O
VZFUCHSFHOYXIS-UHFFFAOYSA-N
4.8613
buffer
25.0°C
11.3
eupmc
t1_6642 | 6641
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
Safranine T
CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4.[Cl-]
OARRHUQTFTUEOS-UHFFFAOYSA-N
4.2894
water
25.0°C
7.0
eupmc
t1_6138 | 6129
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 perrhenate
[O-][Re](=O)(=O)=O.[Na+]
KMISVFTVBOPTAI-UHFFFAOYSA-N
3.5563
buffer
25.0°C
7.3
eupmc
t1_7129
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
Cisatracurium
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
YXSLJKQTIDHPOT-LJCJQEJUSA-N
5.1818
buffer
25.0°C
7.4
eupmc
t1_2386
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
4-Methylbenzoic acid
CC1=CC=C(C=C1)C(=O)O
LPNBBFKOUUSUDB-UHFFFAOYSA-N
4.2989
buffer
25.0°C
9.2
eupmc
t1_1863
Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (tetrameric Glycouril units)
O=C1N(C2)[C@@](N3CN4[C@]5([H])N2C(N(CN6C(N(C7)[C@@](N8CN9[C@]%10(C)N7C(N(CC%11=C%12C(OCCCS(=O)(O[Na])=O)=CC=C%11OCCCS(=O)(O[Na])=O)[C@]%10(C)N(C%12)C9=O)=O)([H])[C@]6([H])N%13C8=O)=O)[C@]5([H])N(C%13)C4=O)=O)(C)[C@@]%14(C)N1CC%15=C(OCCCS(=O)(O[Na])=O)C=CC(OCCCS(=O)(O[Na])=O)=C%15CN%14C3=O
VJSHHZXHHKEPCT-COPHJLSRSA-J
Pancuronium
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
GVEAYVLWDAFXET-XGHATYIMSA-N
5.6532
buffer
25.0°C
7.4
eupmc
t1_9230 | 8603 | 8536 | 9228 | 9231 | 8602 | 8604
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
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-4-ol
C1C2CC3C4C1C5CC(C4)(CC3C5C2)O
HLMNGNITCLNFFJ-UHFFFAOYSA-N
6.885
water
35.0°C
eupmc
t1_4185
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
Lanthanum chloride heptahydrate
O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[La+3]
3.76
water
25.0°C
eupmc
t1_7416
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
1-Octylammonium
CCCCCCCC[NH3+]
IOQPZZOEVPZRBK-UHFFFAOYSA-O
3.3758
buffer
25.0°C
6.9
eupmc
t1_1719
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
Eucalyptol
CC1(C2CCC(O1)(CC2)C)C
WEEGYLXZBRQIMU-UHFFFAOYSA-N
8.3617
water
25.0°C
7.0
eupmc
t1_5811
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
2-methyl-4-pentenoic acid
CC(CC=C)C(=O)O
HVRZYSHVZOELOH-UHFFFAOYSA-N
3.3674
buffer
25.0°C
11.5
eupmc
t1_7503
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
Sodium bromide
[Na+].[Br-]
JHJLBTNAGRQEKS-UHFFFAOYSA-M
5.1271
water
30.0°C
eupmc
t1_1405 | 9348 | 8762
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-Cyanophenol
C1=CC=C(C(=C1)C#N)O
CHZCERSEMVWNHL-UHFFFAOYSA-N
3.4403
buffer
eupmc
t1_5873
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
methionylleucylalanine
CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)N
AFFKUNVPPLQUGA-DCAQKATOSA-N
6.143
buffer
27.0°C
7.0
eupmc
t1_6681
p-Sulfonatothiacalix[4]arene sodium salt
Not supported with pagination yet
Procaine hydrochloride
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl
HCBIBCJNVBAKAB-UHFFFAOYSA-N
2.7945
buffer
25.0°C
7.2
eupmc
t1_4049
Cucurbit[5]uril
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O
VKSVEHYLRGITRK-UHFFFAOYSA-N
Iron(III) nitrate nonahydrate
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Fe+3]
SZQUEWJRBJDHSM-UHFFFAOYSA-N
3.4743
water
10.0°C
eupmc
t1_6687 | 6686
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
Phenyltrimethylammonium Chloride
C[N+](C)(C)C1=CC=CC=C1.[Cl-]
MQAYPFVXSPHGJM-UHFFFAOYSA-M
4.8802
complex
25.0°C
6.0
eupmc
t1_8754
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
quinoline
c1ccc2c(c1)nccc2
SMWDFEZZVXVKRB-UHFFFAOYSA-N
3.3424
buffer
25.0°C
7.0
eupmc
t1_7109
carboxylate pillar[6]arene
O=C(COC1=CC(CC2=C(OCC(O)=O)C=C(C(OCC(O)=O)=C2)CC3=CC(COC(O)=O)=C(C4)C=C3OCC(O)=O)=C(OCC(O)=O)C=C1CC5=C[C@@H](OCC(O)=O)[C@H](C=C5OCC(O)=O)CC6=CC(COC(O)=O)=C(C=C6OCC(O)=O)CC7=C(OCC(O)=O)C=C4C(OCC(O)=O)=C7)O
GRFACYXUEIAQGM-SYIFUDGMSA-N
cyclohexanaminium chloride
[NH3+]C1CCCCC1.[Cl-]
ZJUGSKJHHWASAF-UHFFFAOYSA-N
5.6385
buffer
25.0°C
7.4
eupmc