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UOH
UOH
Name:(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
Formula:C27 H26 Cl F N8 O4
SMILES:COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)ncc4Cl
InChi:InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1
Definition date:2021-03-03
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
UOW
UOW
Name:(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
Formula:C28 H31 Cl N6 O5
SMILES:COc1cc(ccn1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
InChi:InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1
Definition date:2021-03-03
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
R2W
R2W
Name:4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Formula:C16 H19 N3 O3 S2
SMILES:N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1
InChi:InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23)
Synonyms:1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
Definition date:2020-08-26
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
YR7
YR7
Name:2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
Formula:C23 H39 F N6 O2
SMILES:OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)NC1CCN(CCCF)CC1
InChi:InChI=1S/C23H39FN6O2/c1-2-3-12-25-23-26-16-20(21(29-23)27-17-5-7-19(31)8-6-17)22(32)28-18-9-14-30(15-10-18)13-4-11-24/h16-19,31H,2-15H2,1H3,(H,28,32)(H2,25,26,27,29)/t17-,19-
Definition date:2021-03-25
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
VKA
VKA
Name:3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:C64 H84 F3 N11 O7 S
SMILES:c1(c(ncs1)C)c2ccc(cc2)CNC(=O)C8N(C(=O)C(C(C)(C)C)NC(CCCCCCCCCC(NCCN7CCN(Cc6cc(c5cc(NC(C=3C=NC(=O)CC=3C(F)(F)F)=O)c(N4CCN(CC4)C)cc5)ccc6)CC7)=O)=O)CC(C8)O
InChi:InChI=1S/C64H84F3N11O7S/c1-43-58(86-42-71-43)46-20-18-44(19-21-46)38-70-61(84)54-36-49(79)41-78(54)62(85)59(63(2,3)4)73-56(81)17-12-10-8-6-7-9-11-16-55(80)68-24-25-75-28-30-76(31-29-75)40-45-14-13-15-47(34-45)48-22-23-53(77-32-26-74(5)27-33-77)52(35-48)72-60(83)50-39-69-57(82)37-51(50)64(65,66)67/h13-15,18-23,34-35,39,42,49,54,59,79H,6-12,16-17,24-33,36-38,40-41H2,1-5H3,(H,68,80)(H,70,84)(H,72,83)(H,73,81)/t49-,54+,59-/m1/s1
Synonyms:Protac MS33
Definition date:2020-08-20
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
R4H
R4H
Name:2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
Formula:C27 H34 N6 O3
SMILES:COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C
InChi:InChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1
Definition date:2020-09-01
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
R4T
R4T
Name:9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Formula:C20 H24 F2 N10 O8 P2 S2
SMILES:[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:InChI=1S/C20H22F2N10O8P2S2/c21-9-13-7(37-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-35-41(33,43)40-14-8(2-36-42(34,44)39-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-,41-,42-/m1/s1
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
Identifier:[9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium
R5N
R5N
Name:Ni-substituted Keggin silicotungstate
Formula:Ni O39 Si W11
SMILES:O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W]678O[Ni]9%10O[W]%11%12O[W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17
InChi:InChI=1S/Ni.O4Si.11H2O.24O.11W/c
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
R5Q
R5Q
Name:Co-substituted Keggin silicotungstate
Formula:Co O39 Si W11
SMILES:O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W]678O[Co]9%10O[W]%11%12O[W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17
InChi:InChI=1S/Co.O4Si.11H2O.24O.11W/c
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
R5Z
R5Z
Name:1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Formula:C27 H34 N2 O3
SMILES:COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC4)C(=O)C3(C)C
InChi:InChI=1S/C27H34N2O3/c1-27(2)25(28-29(26(27)30)22-13-9-4-5-10-14-22)21-15-16-23(31-3)24(19-21)32-18-17-20-11-7-6-8-12-20/h6-8,11-12,15-19,22,25,28H,4-5,9-10,13-14H2,1-3H3/b18-17+/t25-/m1/s1
Synonyms:2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
Definition date:2020-09-02
Last modified:2021-10-01
Release date:2021-10-06
Identifier:2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one
R8W
R8W
Name:7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:C21 H20 N4 O2
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
InChi:InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)
Definition date:2020-09-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
JW9
JW9
Name:4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
Formula:C20 H21 N O
SMILES:Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1
InChi:InChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1
Definition date:2021-09-30
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
R9K
R9K
Name:3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid
Formula:C16 H12 Cl N O2
SMILES:Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3Cl
InChi:InChI=1S/C16H12ClNO2/c1-9-5-4-7-11-13(10-6-2-3-8-12(10)17)15(16(19)20)18-14(9)11/h2-8,18H,1H3,(H,19,20)
Definition date:2020-09-21
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid
RBW
RBW
Name:3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:C20 H20 Cl N O4 S
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
InChi:InChI=1S/C20H20ClNO4S/c1-11(2)14-5-4-6-15-17(19(20(23)24)22-18(14)15)12-7-8-13(16(21)9-12)10-27(3,25)26/h4-9,11,22H,10H2,1-3H3,(H,23,24)
Definition date:2020-09-23
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
QJT
QJT
Name:1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
Formula:C21 H32 N2 O
SMILES:CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
InChi:InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3
Definition date:2020-06-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
QK2
QK2
Name:7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
Formula:C18 H24 F N3 O2
SMILES:Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
InChi:InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
Definition date:2020-06-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
QK8
QK8
Name:ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
Formula:C20 H35 N3 O3
SMILES:CCOC(=O)N1CCC[CH](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
InChi:InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)/t17-/m0/s1
Definition date:2020-06-18
Last modified:2021-10-01
Release date:2021-10-06
Identifier:ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
RCK
RCK
Name:~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C25 H27 F N6 O S
SMILES:Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
InChi:InChI=1S/C25H27FN6OS/c26-22-9-5-4-8-20(22)16-27-23-21-17-28-32(11-10-19-6-2-1-3-7-19)24(21)30-25(29-23)34-18-31-12-14-33-15-13-31/h1-9,17H,10-16,18H2,(H,27,29,30)
Definition date:2020-09-24
Last modified:2021-10-01
Release date:2021-10-06
Identifier:~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
RDH
RDH
Name:3-[(1-Carboxyvinyl)oxy]benzoic acid
Formula:C10 H8 O5
SMILES:OC(=O)C(=C)Oc1cccc(c1)C(O)=O
InChi:InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
Synonyms:3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid
Definition date:2020-09-25
Last modified:2021-10-01
Release date:2021-10-06
Identifier:3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid
U0J
U0J
Name:{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium
Formula:C19 H16 Cl2 N2 Ru
SMILES:C4=CN(Cc2c1ccccc1cc3ccccc23)C(N4C)[Ru](Cl)Cl
InChi:InChI=1S/C19H17N2.2ClH.Ru/c1-20-10-11-21(14-20)13-19-17-8-4-2-6-15(17)12-16-7-3-5-9-18(16)19
Definition date:2020-04-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium
BM8
BM8
Name:4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
Formula:C14 H12 N2 S
SMILES:Cc1cc(ccc1N)c2sc3ccccc3n2
InChi:InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
Definition date:2017-10-10
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-(1,3-benzothiazol-2-yl)-2-methyl-aniline
EKU
EKU
Name:1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
Formula:C13 H8 O6
SMILES:Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1
InChi:InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Definition date:2020-01-08
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
1S2
1S2
Name:4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
Formula:C16 H16 Cl N5
SMILES:Cn1nc(c(Cc2ccccc2)c1C)c3cc(Cl)nc(N)n3
InChi:InChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)
Synonyms:inhibitor TDI10229
Definition date:2021-06-14
Last modified:2021-10-01
Release date:2021-10-06
Identifier:4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
GQC
GQC
Name:1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
Formula:C22 H29 Br N3
SMILES:Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
InChi:InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-
Definition date:2020-09-17
Last modified:2021-10-01
Release date:2021-10-06
Identifier:1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
HVX
HVX
Name:(2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
Formula:C33 H33 N O4
SMILES:CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
InChi:InChI=1S/C33H33NO4/c1-3-5-17-38-29-16-9-21(18-22(4-2)33(36)37)19-26(29)20-34-32(35)28-15-13-25-11-10-23-7-6-8-24-12-14-27(28)31(25)30(23)24/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,34,35)(H,36,37)/t22-/m0/s1
Definition date:2021-02-19
Last modified:2021-10-01
Release date:2021-10-06
Identifier:(2~{S})-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid

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