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RVV
RVV
表記:2,4-dimethylpyridine
組成式:C7 H9 N
SMILES:Cc1cc(C)ncc1
InChi:InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
定義日:2020-02-27
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:2,4-dimethylpyridine
E8X
E8X
表記:(2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
組成式:C12 H23 N O4
SMILES:CCCCCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
InChi:InChI=1S/C12H23NO4/c1-2-3-4-5-6-8-10(12(16)17)11(15)9(14)7-13-8/h8-11,13-15H,2-7H2,1H3,(H,16,17)/t8-,9+,10-,11-/m0/s1
定義日:2019-11-21
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(2~{S},3~{S},4~{R},5~{R})-2-hexyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
E9O
E9O
表記:(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
組成式:C15 H29 N O4
SMILES:CCCCCCCCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
InChi:InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-11-13(15(19)20)14(18)12(17)10-16-11/h11-14,16-18H,2-10H2,1H3,(H,19,20)/t11-,12+,13-,14-/m0/s1
定義日:2019-11-25
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(2~{S},3~{S},4~{R},5~{R})-2-nonyl-4,5-bis(oxidanyl)piperidine-3-carboxylic acid
EHX
EHX
表記:(9aR)-9a-(dioxidanyl)-1,9-dihydrocarbazole
組成式:C12 H11 N O2
SMILES:OO[C]12CC=CC=C1c3ccccc3N2
InChi:InChI=1S/C12H11NO2/c14-15-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13-12/h1-7,13-14H,8H2/t12-/m1/s1
定義日:2019-12-25
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(9~{a}~{R})-9~{a}-(dioxidanyl)-1,9-dihydrocarbazole
EN9
EN9
表記:(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
組成式:C20 H17 Cl F4 N4 O4 S
SMILES:NC(=O)[CH](CCC(F)(F)F)N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(Cl)cc3
InChi:InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
定義日:2020-01-16
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(2~{R})-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
ESF
ESF
表記:(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
組成式:C19 H27 N3 O4
SMILES:CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12
InChi:InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
定義日:2020-01-21
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(2~{S})-3-methyl-~{N}-[(2~{S})-1-[(3-methyl-4-oxidanylidene-2,5-dihydro-1~{H}-3-benzazepin-5-yl)amino]-1-oxidanylidene-propan-2-yl]-2-oxidanyl-butanamide
ET3
ET3
表記:2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide
組成式:C30 H42 N2 O9
SMILES:CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
InChi:InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
定義日:2020-01-23
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide
G06
G06
表記:methyl (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate
組成式:C14 H21 N2 O7 P S
SMILES:COC(=O)[CH](CCSC)N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
InChi:InChI=1S/C14H21N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6-7,12,17H,4-5,8H2,1-3H3,(H2,19,20,21)/b16-7+/t12-/m0/s1
定義日:2020-07-14
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:methyl (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoate
G0C
G0C
表記:[6-methyl-4-[(E)-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
組成式:C12 H19 N2 O5 P S
SMILES:CSCCCN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
InChi:InChI=1S/C12H19N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6-7,15H,3-5,8H2,1-2H3,(H2,16,17,18)/b13-7+
定義日:2020-07-14
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:[6-methyl-4-[(~{E})-3-methylsulfanylpropyliminomethyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
GOC
GOC
表記:N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
組成式:C27 H23 N3 O2 S
SMILES:Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
InChi:InChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)
定義日:2020-09-15
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
GOF
GOF
表記:N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
組成式:C26 H21 N3 O5 S
SMILES:COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5
InChi:InChI=1S/C26H21N3O5S/c1-34-21-13-11-20(12-14-21)29-25(22-15-35(32,33)16-23(22)28-29)27-26(31)19-9-7-18(8-10-19)24(30)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,31)
定義日:2020-09-15
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
GWO
GWO
表記:(2R,4R,5S)-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
組成式:C19 H23 N O3
SMILES:N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)C(O)=O
InChi:InChI=1S/C19H23NO3/c20-17(12-15-9-5-2-6-10-15)18(21)13-16(19(22)23)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13,20H2,(H,22,23)/t16-,17+,18-/m1/s1
定義日:2020-09-29
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:(2~{R},4~{R},5~{S})-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
GY0
GY0
表記:methyl 3-[(E,3R,9R)-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate
組成式:C14 H24 O5 S
SMILES:COC(=O)CCSC(=O)C[CH](O)C=CCCC[CH](C)O
InChi:InChI=1S/C14H24O5S/c1-11(15)6-4-3-5-7-12(16)10-14(18)20-9-8-13(17)19-2/h5,7,11-12,15-16H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+/m1/s1
定義日:2020-10-08
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:methyl 3-[(~{E},3~{R},9~{R})-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate
GYF
GYF
表記:methyl 3-sulfanylpropanoate
組成式:C4 H8 O2 S
SMILES:COC(=O)CCS
InChi:InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
定義日:2020-10-08
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:methyl 3-sulfanylpropanoate
H0C
H0C
表記:[(2~{R},3~{R},4~{R},5~{S},6~{S})-2-[[(1~{R},3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] anthracene-9-carboxylate
組成式:C44 H52 O13
SMILES:C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4[CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3(O)C2)C6=CC(=O)OC6)[CH](O)[CH](OC(=O)c7c8ccccc8cc9ccccc79)[CH]1O
InChi:InChI=1S/C44H52O13/c1-22-36(49)38(57-39(51)34-27-9-5-3-7-23(27)15-24-8-4-6-10-28(24)34)37(50)40(55-22)56-26-17-32(47)43(21-45)35-30(11-13-42(43,52)18-26)44(53)14-12-29(25-16-33(48)54-20-25)41(44,2)19-31(35)46/h3-10,15-16,22,26,29-32,35-38,40,45-47,49-50,52-53H,11-14,17-21H2,1-2H3/t22-,26-,29+,30+,31+,32+,35+,36-,37+,38+,40-,41+,42-,43+,44-/m0/s1
定義日:2020-10-19
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:[(2~{R},3~{R},4~{R},5~{S},6~{S})-2-[[(1~{R},3~{S},5~{S},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-10-(hydroxymethyl)-13-methyl-1,5,11,14-tetrakis(oxidanyl)-17-(5-oxidanylidene-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] anthracene-9-carboxylate
H46
H46
表記:~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
組成式:C34 H36 F N5 O2
SMILES:CCN(CC)C(=O)[CH](N1CCN(CC1)c2ccc(NC(=O)c3ccccc3c4cccnc4)cc2F)c5ccccc5
InChi:InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)/t32-/m0/s1
定義日:2020-11-04
最終更新日:2021-01-22
公開日:2021-01-27
識別子（ID）:~{N}-[4-[4-[(1~{S})-2-(diethylamino)-2-oxidanylidene-1-phenyl-ethyl]piperazin-1-yl]-3-fluoranyl-phenyl]-2-pyridin-3-yl-benzamide
VXG
VXG
表記:(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
組成式:C13 H15 N O3
SMILES:N2(C(C)=O)CC(c1ccccc1)C(C2)C(=O)O
InChi:InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m0/s1
定義日:2020-09-17
最終更新日:2021-01-19
公開日:2020-09-30
識別子（ID）:(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
W47
W47
表記:1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
組成式:C21 H18 F5 N3 O
SMILES:Cc4cc(c1c(ccc(C(F)(F)F)c1)OC2CC2(CN)c3ccc(cc3F)F)nn4
InChi:InChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1
定義日:2020-09-26
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
VRM
VRM
表記:3-(3-methyl-1H-pyrazol-5-yl)pyridine
組成式:C9 H9 N3
SMILES:c1(cc(C)nn1)c2cnccc2
InChi:InChI=1S/C9H9N3/c1-7-5-9(12-11-7)8-3-2-4-10-6-8/h2-6H,1H3,(H,11,12)
定義日:2020-09-11
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:3-(3-methyl-1H-pyrazol-5-yl)pyridine
X5Y
X5Y
表記:tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
組成式:C31 H39 N3 O3 S
SMILES:C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
InChi:InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1
定義日:2020-12-01
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
S40
S40
表記:3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
組成式:C23 H23 N3 O3 S
SMILES:Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
InChi:InChI=1S/C23H23N3O3S/c1-16-4-5-20(23(27)25-15-17-3-2-12-24-14-17)13-22(16)26-30(28,29)21-10-8-19(9-11-21)18-6-7-18/h2-5,8-14,18,26H,6-7,15H2,1H3,(H,25,27)
定義日:2020-01-21
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-~{N}-(pyridin-3-ylmethyl)benzamide
X6J
X6J
表記:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C35 H41 N3 O3 S
SMILES:C(C(Cc1cccc2ccccc12)NC(OC(C)(C)C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4
InChi:InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32+/m1/s1
定義日:2020-12-01
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
X6S
X6S
表記:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C35 H41 N3 O3 S
SMILES:C(C(=O)NCCCc1cnccc1)(Cc2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)(C)C)=O
InChi:InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32+/m0/s1
定義日:2020-12-01
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
X6V
X6V
表記:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
組成式:C33 H40 N4 O3 S
SMILES:C(SCC(Cc2c1c(cccc1)nc2)NC(OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4ccccc4
InChi:InChI=1S/C33H40N4O3S/c1-33(2,3)40-32(39)37-27(20-26-22-36-29-16-8-7-15-28(26)29)23-41-30(19-24-11-5-4-6-12-24)31(38)35-18-10-14-25-13-9-17-34-21-25/h4-9,11-13,15-17,21-22,27,30,36H,10,14,18-20,23H2,1-3H3,(H,35,38)(H,37,39)/t27-,30+/m0/s1
定義日:2020-12-01
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
VTA
VTA
表記:4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
組成式:C20 H15 F2 N3 O
SMILES:c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4
InChi:InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1
定義日:2020-09-11
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile

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