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BQK
BQK
表記:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C16 H18 N4 O4 S
SMILES:CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cc(O)cc(O)c3
InChi:InChI=1S/C16H18N4O4S/c1-8(21)13-14(9-4-10(22)6-11(23)5-9)25-16(19-13)20-15(24)12-7-17-2-3-18-12/h4-6,12,17-18,22-23H,2-3,7H2,1H3,(H,19,20,24)/t12-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
BQQ
BQQ
表記:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C15 H18 N6 O2 S
SMILES:CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
InChi:InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
BQT
BQT
表記:(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
組成式:C10 H13 N3 O2 S
SMILES:C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1
InChi:InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
BQW
BQW
表記:(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
組成式:C9 H17 N5 O2 S
SMILES:C[CH](NC(N)=N)C(=O)N[CH]1N[CH](CS1)C(C)=O
InChi:InChI=1S/C9H17N5O2S/c1-4(12-8(10)11)7(16)14-9-13-6(3-17-9)5(2)15/h4,6,9,13H,3H2,1-2H3,(H,14,16)(H4,10,11,12)/t4-,6?,9?/m1/s1
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
BS8
BS8
表記:7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
組成式:C11 H8 F N5
SMILES:Nc1[nH]c2c(ccnc2n1)c3ccncc3F
InChi:InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
BSW
BSW
表記:4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
組成式:C12 H8 F N3
SMILES:Fc1cnccc1c2ccnc3[nH]ccc23
InChi:InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
BU5
BU5
表記:[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
組成式:C11 H9 N3 O S
SMILES:OCc1csc(n1)c2ccnc3[nH]ccc23
InChi:InChI=1S/C11H9N3OS/c15-5-7-6-16-11(14-7)9-2-4-13-10-8(9)1-3-12-10/h1-4,6,15H,5H2,(H,12,13)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
BU8
BU8
表記:1~{H}-imidazo[4,5-b]pyridin-2-amine
組成式:C6 H6 N4
SMILES:Nc1[nH]c2cccnc2n1
InChi:InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10)
定義日:2017-10-12
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1~{H}-imidazo[4,5-b]pyridin-2-amine
DN7
DN7
表記:4-[(pyridin-2-yl)oxy]benzoic acid
組成式:C12 H9 N O3
SMILES:c1cc(ccc1C(O)=O)Oc2ccccn2
InChi:InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
定義日:2017-10-31
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:4-[(pyridin-2-yl)oxy]benzoic acid
E5H
E5H
表記:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
組成式:C22 H28 N2 O2
SMILES:O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3
InChi:InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
E5K
E5K
表記:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
組成式:C26 H35 N3 O3
SMILES:CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
InChi:InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
EFK
EFK
表記:oxidanyl(oxidanylidene)molybdenum
組成式:H Mo O2
SMILES:O[Mo]=O
InChi:InChI=1S/Mo.H2O.O/h
定義日:2018-03-16
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:oxidanyl(oxidanylidene)molybdenum
F2J
F2J
表記:N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
組成式:C18 H20 N4 S
SMILES:c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
InChi:InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)
定義日:2018-02-26
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
DJY
DJY
表記:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
組成式:C28 H27 N5 O5
SMILES:COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O
InChi:InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
定義日:2017-10-30
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
FO7
FO7
表記:{2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol
組成式:C14 H9 Br Cl F3 O4 S
SMILES:Brc1c(CO)c(ccc1Oc2cc(Cl)cc(c2)F)S(=O)(=O)C(F)F
InChi:InChI=1S/C14H9BrClF3O4S/c15-13-10(6-20)12(24(21,22)14(18)19)2-1-11(13)23-9-4-7(16)3-8(17)5-9/h1-5,14,20H,6H2
定義日:2018-04-11
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:{2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol
FOJ
FOJ
表記:3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile
組成式:C16 H8 F5 N O4 S
SMILES:N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O
InChi:InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1
定義日:2018-04-11
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile
FOV
FOV
表記:N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline
組成式:C13 H7 Cl F4 N2 O4 S
SMILES:O=N(c1c(ccc(c1)S(C(F)(F)F)(=O)=O)Nc2cc(Cl)cc(c2)F)=O
InChi:InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H
定義日:2018-04-11
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline
G1E
G1E
表記:(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C15 H18 N6 O2 S
SMILES:CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
InChi:InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1
定義日:2018-08-21
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
G9Y
G9Y
表記:6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
組成式:C22 H23 N3 O3
SMILES:C(N1C(c4c(C(=C1)c2cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C
InChi:InChI=1S/C22H23N3O3/c1-2-3-9-25-15-19(18-7-8-23-20(18)22(25)27)16-5-4-6-17(14-16)21(26)24-10-12-28-13-11-24/h2,4-8,14-15,23H,1,3,9-13H2
定義日:2018-05-17
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
GA5
GA5
表記:tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
組成式:C37 H49 N3 O8 S
SMILES:O(C)c1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2C(O)CCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O
InChi:InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1
定義日:2018-06-25
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
GA8
GA8
表記:tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate
組成式:C36 H47 N3 O7 S2
SMILES:COc1ccc(cc1)S(=O)(N(CC(O)C(NC(c3ccc2SCCC(c2c3)NC(=O)OC(C)(C)C)=O)Cc4ccccc4)CC(C)C)=O
InChi:InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
定義日:2018-06-25
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate
GKW
GKW
表記:1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide
組成式:C17 H16 N2 O3
SMILES:COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
InChi:InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
定義日:2018-09-25
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide
GM5
GM5
表記:~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide
組成式:C16 H14 N4 O2 S
SMILES:ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
InChi:InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)
定義日:2018-09-28
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide
GOK
GOK
表記:2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide
組成式:C21 H26 N6 O2
SMILES:Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14
InChi:InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
定義日:2018-10-01
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide
GOW
GOW
表記:3-benzamido-4-methyl-~{N}-oxidanyl-benzamide
組成式:C15 H14 N2 O3
SMILES:Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO
InChi:InChI=1S/C15H14N2O3/c1-10-7-8-12(15(19)17-20)9-13(10)16-14(18)11-5-3-2-4-6-11/h2-9,20H,1H3,(H,16,18)(H,17,19)
定義日:2018-10-02
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-benzamido-4-methyl-~{N}-oxidanyl-benzamide

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