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T8A
T8A
表記:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
組成式:C17 H17 N O
SMILES:c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
InChi:InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
VO7
VO7
表記:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
組成式:C27 H31 N7 O2
SMILES:c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
InChi:InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
別名:AZ5104
定義日:2020-08-31
最終更新日:2024-09-27
公開日:2021-09-08
識別子（ID）:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
U1B
U1B
表記:4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
組成式:C12 H14 N2 O4
SMILES:O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
InChi:InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1
別名:4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
定義日:2021-01-17
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
V9C
V9C
表記:2-phenylethylcarbamic acid
組成式:C9 H11 N O2
SMILES:OC(=O)NCCc1ccccc1
InChi:InChI=1S/C9H11NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
定義日:2017-01-09
最終更新日:2024-09-27
公開日:2017-11-15
識別子（ID）:2-phenylethylcarbamic acid
U1D
U1D
表記:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
組成式:C11 H14 N2 O2 S
SMILES:N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
定義日:2020-04-08
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SEZ
SEZ
表記:1,3,5-trimethylbenzene
組成式:C9 H12
SMILES:Cc1cc(C)cc(C)c1
InChi:InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
別名:mesitylene
定義日:2020-11-13
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:1,3,5-trimethylbenzene
T8D
T8D
表記:1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
組成式:C10 H13 Cl N2 O3 S2
SMILES:N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O
InChi:InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
R7G
R7G
表記:1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
組成式:C27 H28 N8 O12 S
SMILES:O=C1N(C(c2c1cc(c(c2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O)NC(=O)C(=N/OC(C)(C)C(O)=O)c4csc(n4)N
InChi:InChI=1S/C27H28N8O12S/c1-27(2,25(45)46)47-33-19(15-10-48-26(28)31-15)21(40)30-11(9-36)7-34-8-14(18(32-34)24(43)44)20(39)29-3-4-35-22(41)12-5-16(37)17(38)6-13(12)23(35)42/h5-6,9-11,32,37-38H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,39)(H,30,40)(H,43,44)(H,45,46)/b33-19-/t11-/m0/s1
別名:YU253434
定義日:2020-02-05
最終更新日:2024-09-27
公開日:2020-05-13
識別子（ID）:1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
UT8
UT8
表記:4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
組成式:C16 H15 N O5 S
SMILES:COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C16H15NO5S/c1-21-13-4-7-15-16(10-13)22-9-8-17(15)23(19,20)14-5-2-12(11-18)3-6-14/h2-7,10-11H,8-9H2,1H3
定義日:2021-03-17
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde
QEW
QEW
表記:1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
組成式:C20 H16 N4 O3 S
SMILES:COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
InChi:InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)
定義日:2022-10-26
最終更新日:2024-09-27
公開日:2023-03-01
識別子（ID）:1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
UG2
UG2
表記:[4-(2-phenylimidazol-1-yl)phenyl]methanol
組成式:C16 H14 N2 O
SMILES:OCc1ccc(cc1)n2ccnc2c3ccccc3
InChi:InChI=1S/C16H14N2O/c19-12-13-6-8-15(9-7-13)18-11-10-17-16(18)14-4-2-1-3-5-14/h1-11,19H,12H2
定義日:2021-02-16
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:[4-(2-phenylimidazol-1-yl)phenyl]methanol
U1G
U1G
表記:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
組成式:C11 H14 N2 O3
SMILES:N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
InChi:InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-04-08
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
ZG0
ZG0
表記:N-(3-methylphenyl)acetamide
組成式:C9 H11 N O
SMILES:O=C(C)Nc1cc(C)ccc1
InChi:InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
定義日:2023-06-23
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:N-(3-methylphenyl)acetamide
UG5
UG5
表記:4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
組成式:C11 H7 F3 N2 O
SMILES:FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2
InChi:InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H
定義日:2021-02-16
最終更新日:2024-09-27
公開日:2021-06-16
識別子（ID）:4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
STH
STH
表記:2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
組成式:C8 H9 N O2 S
SMILES:O2c1ccccc1C(O)SC2N
InChi:InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
定義日:2004-11-03
最終更新日:2024-09-27
識別子（ID）:(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol
U1J
U1J
表記:5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C14 H11 Br N2 O4
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3
定義日:2022-08-02
最終更新日:2024-09-27
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
XF8
XF8
表記:(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C28 H42 N4 O9 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O
InChi:InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1
定義日:2022-11-14
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:(2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid
T8J
T8J
表記:1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
組成式:C11 H14 N2 O2 S
SMILES:N1(CCN(CC1)C(C)=O)C(c2cccs2)=O
InChi:InChI=1S/C11H14N2O2S/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
QF0
QF0
表記:(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid
組成式:C14 H15 N O2
SMILES:O=C(O)CC(N)Cc1ccc2ccccc2c1
InChi:InChI=1S/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17)/t13-/m0/s1
定義日:2022-06-07
最終更新日:2024-09-27
公開日:2023-06-14
識別子（ID）:(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid
RZZ
RZZ
表記:1-Hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carboxylic acid
組成式:C8 H7 B O4
SMILES:OB1OCc2ccc(cc12)C(O)=O
InChi:InChI=1S/C8H7BO4/c10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h1-3,12H,4H2,(H,10,11)
別名:1-methyl-3H-2,1-benzoxaborole-6-carboxylic acid
定義日:2020-11-04
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:1-oxidanyl-3~{H}-2,1-benzoxaborole-6-carboxylic acid
XX0
XX0
表記:2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
組成式:C12 H14 Cl2 N2 O4 S
SMILES:C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl
InChi:InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
定義日:2019-07-03
最終更新日:2024-09-27
公開日:2019-07-24
識別子（ID）:2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
QT4
QT4
表記:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
組成式:C14 H17 B F2 N3 O
SMILES:CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
InChi:InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
定義日:2019-12-17
最終更新日:2024-09-27
公開日:2020-05-06
識別子（ID）:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
WKE
WKE
表記:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
組成式:C11 H20 N2 O7
SMILES:C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(=O)[CH](O)CO
InChi:InChI=1S/C11H20N2O7/c1-4-7(13-10(18)6(16)3-14)9(17)8(11(19)20-4)12-5(2)15/h4,6-9,11,14,16-17,19H,3H2,1-2H3,(H,12,15)(H,13,18)/t4-,6-,7-,8-,9+,11-/m1/s1
定義日:2023-05-17
最終更新日:2024-09-27
公開日:2024-04-03
識別子（ID）:(2~{R})-~{N}-[(2~{R},3~{S},4~{S},5~{R},6~{R})-5-acetamido-2-methyl-4,6-bis(oxidanyl)oxan-3-yl]-2,3-bis(oxidanyl)propanamide
UG8
UG8
表記:4-piperidin-1-ylsulfonylbenzaldehyde
組成式:C12 H15 N O3 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCCCC2
InChi:InChI=1S/C12H15NO3S/c14-10-11-4-6-12(7-5-11)17(15,16)13-8-2-1-3-9-13/h4-7,10H,1-3,8-9H2
定義日:2021-02-16
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-piperidin-1-ylsulfonylbenzaldehyde
T8L
T8L
表記:Thio-phosohothreonine
組成式:C4 H10 N O5 P S
SMILES:C[CH](O[P](O)(S)=O)[CH](N)C(O)=O
InChi:InChI=1S/C4H10NO5PS/c1-2(3(5)4(6)7)10-11(8,9)12/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,12)/t2-,3+/m1/s1
定義日:2017-12-22
最終更新日:2024-09-27
公開日:2018-01-03
識別子（ID）:(2~{S},3~{R})-2-azanyl-3-[oxidanyl(sulfanyl)phosphoryl]oxy-butanoic acid

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