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W5W
W5W
表記:(1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
組成式:C18 H20 O7
SMILES:CO[C]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
InChi:InChI=1S/C18H20O7/c1-7-6-10(19)8(2)13-11(7)17(22)25-14-9(3)12(20)15(21)18(4,23-5)16(14)24-13/h6,15-16,19,21H,1-5H3/t15-,16+,18+/m1/s1
定義日:2023-05-03
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11~{a}-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
QWF
QWF
表記:(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C47 H71 N9 O16
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C47H71N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,33-37H,4-5,10-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t33-,34-,35-,36-,37-/m0/s1
定義日:2022-11-15
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
TE0
TE0
表記:1-(ethanesulfonyl)piperidine-4-carboxylic acid
組成式:C8 H15 N O4 S
SMILES:O=S(=O)(CC)N1CCC(CC1)C(=O)O
InChi:InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(ethanesulfonyl)piperidine-4-carboxylic acid
QYF
QYF
表記:(2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
組成式:C49 H69 N9 O16
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN(CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C49H69N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,17,19,25,32,35,37-39H,3-4,7-9,12-16,18,20-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/b19-17-/t32-,35-,37-,38-,39-/m0/s1
定義日:2022-11-16
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
TT3
TT3
表記:2-(3-fluorophenoxy)-N,N-dimethylacetamide
組成式:C10 H12 F N O2
SMILES:CN(C)C(=O)COc1cccc(F)c1
InChi:InChI=1S/C10H12FNO2/c1-12(2)10(13)7-14-9-5-3-4-8(11)6-9/h3-6H,7H2,1-2H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:2-(3-fluorophenoxy)-N,N-dimethylacetamide
UYX
UYX
表記:3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
組成式:C22 H22 F N3 O3
SMILES:Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O
InChi:InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
定義日:2023-06-27
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
TU6
TU6
表記:[4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl]methanol
組成式:C11 H17 N3 O
SMILES:Cc1cc(nc(CO)n1)N1CCCCC1
InChi:InChI=1S/C11H17N3O/c1-9-7-11(13-10(8-15)12-9)14-5-3-2-4-6-14/h7,15H,2-6,8H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:[4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl]methanol
TV9
TV9
表記:N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide
組成式:C11 H14 N2 O
SMILES:CC(NC(=O)C1CC1)c1cccnc1
InChi:InChI=1S/C11H14N2O/c1-8(10-3-2-6-12-7-10)13-11(14)9-4-5-9/h2-3,6-9H,4-5H2,1H3,(H,13,14)/t8-/m0/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide
TWC
TWC
表記:2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
組成式:C6 H7 F3 N2 O
SMILES:FC(F)(F)C=1CC(=O)N(CC)N=1
InChi:InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:2-ethyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
TI6
TI6
表記:[(2S,3S)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol
組成式:C8 H17 N O3 S
SMILES:CC1CCCN(C1CO)S(=O)(C)=O
InChi:InChI=1S/C8H17NO3S/c1-7-4-3-5-9(8(7)6-10)13(2,11)12/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:[(2S,3S)-1-(methanesulfonyl)-3-methylpiperidin-2-yl]methanol
TWR
TWR
表記:2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide
組成式:C10 H13 F N2 O2
SMILES:CN(C)C(=O)COc1ccc(N)c(F)c1
InChi:InChI=1S/C10H13FN2O2/c1-13(2)10(14)6-15-7-3-4-9(12)8(11)5-7/h3-5H,6,12H2,1-2H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:2-(4-amino-3-fluorophenoxy)-N,N-dimethylacetamide
TX0
TX0
表記:thiophene-3-carboxylic acid
組成式:C5 H4 O2 S
SMILES:O=C(O)c1ccsc1
InChi:InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:thiophene-3-carboxylic acid
TJ0
TJ0
表記:4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
組成式:C12 H11 F3 N2 O2
SMILES:O=C1CN(CCN1)C(=O)c1ccccc1C(F)(F)F
InChi:InChI=1S/C12H11F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)11(19)17-6-5-16-10(18)7-17/h1-4H,5-7H2,(H,16,18)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
TJA
TJA
表記:(4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
組成式:C6 H10 N4
SMILES:Cc1nnc2CNCCn12
InChi:InChI=1S/C6H10N4/c1-5-8-9-6-4-7-2-3-10(5)6/h7H,2-4H2,1H3
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(4S)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
TJL
TJL
表記:4-(1,2,4-oxadiazol-5-yl)aniline
組成式:C8 H7 N3 O
SMILES:Nc1ccc(cc1)c1ncno1
InChi:InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:4-(1,2,4-oxadiazol-5-yl)aniline
TJX
TJX
表記:1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
組成式:C8 H9 N3
SMILES:NCc1cc2nccn2cc1
InChi:InChI=1S/C8H9N3/c9-6-7-1-3-11-4-2-10-8(11)5-7/h1-5H,6,9H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-[(4S)-imidazo[1,2-a]pyridin-7-yl]methanamine
TKM
TKM
表記:1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
組成式:C9 H12 N2 O3
SMILES:O=C(O)c1ccnn1C1CCOCC1
InChi:InChI=1S/C9H12N2O3/c12-9(13)8-1-4-10-11(8)7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H,12,13)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(oxan-4-yl)-1H-pyrazole-5-carboxylic acid
R4U
R4U
表記:~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
組成式:C11 H16 N6
SMILES:Nc1nc(NC2CCCCC2)c3c[nH]nc3n1
InChi:InChI=1S/C11H16N6/c12-11-15-9(8-6-13-17-10(8)16-11)14-7-4-2-1-3-5-7/h6-7H,1-5H2,(H4,12,13,14,15,16,17)
定義日:2022-11-23
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
TZ9
TZ9
表記:6,8-bis(fluoranyl)chromene
組成式:C9 H6 F2 O
SMILES:Fc1cc(F)c2OCC=Cc2c1
InChi:InChI=1S/C9H6F2O/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-2,4-5H,3H2
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:6,8-difluoro-2H-1-benzopyran
TZR
TZR
表記:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
組成式:C13 H17 N O2
SMILES:OCC1CN(CC1c1ccccc1)C(=O)C
InChi:InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
TM0
TM0
表記:(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
組成式:C11 H13 N3 O
SMILES:CC(N)c1nc(Cc2ccccc2)no1
InChi:InChI=1S/C11H13N3O/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3/t8-/m1/s1
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
V5L
V5L
表記:1-(4-methoxyphenyl)-1,2,3,4-tetrazole
組成式:C8 H8 N4 O
SMILES:COc1ccc(cc1)n2cnnn2
InChi:InChI=1S/C8H8N4O/c1-13-8-4-2-7(3-5-8)12-6-9-10-11-12/h2-6H,1H3
定義日:2023-07-07
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(4-methoxyphenyl)-1,2,3,4-tetrazole
U0O
U0O
表記:5-iodo-1H-imidazole
組成式:C3 H3 I N2
SMILES:Ic1cnc[NH]1
InChi:InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
定義日:2023-08-28
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:5-iodo-1H-imidazole
V6C
V6C
表記:1-(3-methoxyphenyl)-1,2,3,4-tetrazole
組成式:C8 H8 N4 O
SMILES:COc1cccc(c1)n2cnnn2
InChi:InChI=1S/C8H8N4O/c1-13-8-4-2-3-7(5-8)12-6-9-10-11-12/h2-6H,1H3
定義日:2023-07-07
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:1-(3-methoxyphenyl)-1,2,3,4-tetrazole
43I
43I
表記:3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide
組成式:C23 H31 Cl2 N7 O
SMILES:CC[CH]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O
InChi:InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
定義日:2023-01-04
最終更新日:2023-11-24
公開日:2023-11-29
識別子（ID）:3-azanyl-6-chloranyl-5-[(3~{S})-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide

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