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XZM
XZM
表記:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
組成式:C42 H40 F3 N7 O7 S5
SMILES:N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
InChi:InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
定義日:2021-01-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
J9R
J9R
表記:4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
組成式:C20 H20 F3 N5 O2
SMILES:Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
InChi:InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1
定義日:2021-04-30
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
AEU
AEU
表記:N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
組成式:C24 H19 N3 O
SMILES:c1c5c(cc(n1)NCc2cccc(c2)Oc3ccccc3)c4ccccc4n5
InChi:InChI=1S/C24H19N3O/c1-2-8-18(9-3-1)28-19-10-6-7-17(13-19)15-25-24-14-21-20-11-4-5-12-22(20)27-23(21)16-26-24/h1-14,16,27H,15H2,(H,25,26)
定義日:2018-10-31
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
AEX
AEX
表記:N-butyl-9H-beta-carbolin-3-amine
組成式:C15 H17 N3
SMILES:c1c3c(cc(n1)NCCCC)c2c(cccc2)n3
InChi:InChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17)
定義日:2018-10-31
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-butyl-9H-beta-carbolin-3-amine
LB6
LB6
表記:N-[(6-bromo-1H-indol-1-yl)acetyl]glycine
組成式:C12 H11 Br N2 O3
SMILES:O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21
InChi:InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
定義日:2021-04-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-[(6-bromo-1H-indol-1-yl)acetyl]glycine
QDZ
QDZ
表記:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
組成式:C21 H21 N7
SMILES:CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:InChI=1S/C21H21N7/c1-26(2)12-14-11-23-28(13-14)18-7-9-22-21-19(18)24-20(25-21)16-5-4-6-17-15(16)8-10-27(17)3/h4-11,13H,12H2,1-3H3,(H,22,24,25)
定義日:2020-06-09
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
QFE
QFE
表記:(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
組成式:C23 H24 N8 O
SMILES:Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3
InChi:InChI=1S/C23H24N8O/c1-30-9-6-15-16(3-2-4-19(15)30)22-28-21-20(5-8-25-23(21)29-22)31-12-14(11-26-31)27-18-7-10-32-13-17(18)24/h2-6,8-9,11-12,17-18,27H,7,10,13,24H2,1H3,(H,25,28,29)/t17-,18+/m0/s1
定義日:2020-06-15
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
XKG
XKG
表記:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
組成式:C24 H27 N3 O3
SMILES:Cc1cc(c(c(c1)C)N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
InChi:InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
別名:Trequinsin
定義日:2020-12-17
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
V0P
V0P
表記:7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
組成式:C24 H25 N5 O2
SMILES:c1(nc(ccc1)CNCCOc2cc(ccc2)OCc3cc4c(cc3)ccc(N)n4)N
InChi:InChI=1S/C24H25N5O2/c25-23-6-1-3-19(28-23)15-27-11-12-30-20-4-2-5-21(14-20)31-16-17-7-8-18-9-10-24(26)29-22(18)13-17/h1-10,13-14,27H,11-12,15-16H2,(H2,25,28)(H2,26,29)
定義日:2020-06-10
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:7-{[3-(2-{[(6-aminopyridin-2-yl)methyl]amino}ethoxy)phenoxy]methyl}quinolin-2-amine
TQW
TQW
表記:4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C17 H17 N O4 S
SMILES:COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C17H17NO4S/c1-22-15-6-9-17-14(11-15)3-2-10-18(17)23(20,21)16-7-4-13(12-19)5-8-16/h4-9,11-12H,2-3,10H2,1H3
定義日:2021-01-13
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
TVB
TVB
表記:4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde
組成式:C17 H17 N O3 S
SMILES:C[CH]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C17H17NO3S/c1-13-6-9-15-4-2-3-5-17(15)18(13)22(20,21)16-10-7-14(12-19)8-11-16/h2-5,7-8,10-13H,6,9H2,1H3/t13-/m1/s1
定義日:2021-01-13
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde
FTX
FTX
表記:(1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
組成式:C21 H21 Cl N2 O3
SMILES:COc1cc2CCN(C=O)[CH](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
InChi:InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1
定義日:2020-06-15
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(1~{S})-1-[(7-chloranyl-1~{H}-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde
UGE
UGE
表記:4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde
組成式:C16 H15 N O3 S
SMILES:O=Cc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23
InChi:InChI=1S/C16H15NO3S/c18-12-13-7-9-15(10-8-13)21(19,20)17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10,12H,3,5,11H2
定義日:2021-02-16
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde
UGQ
UGQ
表記:2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
組成式:C16 H17 N O2 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)N2CCc3ccccc3C2
InChi:InChI=1S/C16H17NO2S/c1-13-6-8-16(9-7-13)20(18,19)17-11-10-14-4-2-3-5-15(14)12-17/h2-9H,10-12H2,1H3
定義日:2021-02-17
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:2-(4-methylphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline
UVQ
UVQ
表記:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C16 H14 F N O3 S
SMILES:Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C16H14FNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
定義日:2021-03-23
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
UVZ
UVZ
表記:4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
組成式:C16 H14 Cl N O3 S
SMILES:Clc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
InChi:InChI=1S/C16H14ClNO3S/c17-14-5-8-16-13(10-14)2-1-9-18(16)22(20,21)15-6-3-12(11-19)4-7-15/h3-8,10-11H,1-2,9H2
定義日:2021-03-23
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
V2E
V2E
表記:3-morpholin-4-yl-4-nitro-benzaldehyde
組成式:C11 H12 N2 O4
SMILES:[O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
InChi:InChI=1S/C11H12N2O4/c14-8-9-1-2-10(13(15)16)11(7-9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
定義日:2021-04-08
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:3-morpholin-4-yl-4-nitro-benzaldehyde
V32
V32
表記:4-morpholin-4-ylcarbonylbenzaldehyde
組成式:C12 H13 N O3
SMILES:O=Cc1ccc(cc1)C(=O)N2CCOCC2
InChi:InChI=1S/C12H13NO3/c14-9-10-1-3-11(4-2-10)12(15)13-5-7-16-8-6-13/h1-4,9H,5-8H2
定義日:2021-04-08
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-morpholin-4-ylcarbonylbenzaldehyde
H8V
H8V
表記:(2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
組成式:C33 H51 N5 O4 S
SMILES:CC(c3ccc4nc(CC(NC(=O)CC)C(NC(C1CCCCC1)CNC(=O)C(CCN2CCOCC2)C)=O)sc4c3)C
InChi:InChI=1S/C33H51N5O4S/c1-5-30(39)35-27(20-31-36-26-12-11-25(22(2)3)19-29(26)43-31)33(41)37-28(24-9-7-6-8-10-24)21-34-32(40)23(4)13-14-38-15-17-42-18-16-38/h11-12,19,22-24,27-28H,5-10,13-18,20-21H2,1-4H3,(H,34,40)(H,35,39)(H,37,41)/t23-,27+,28-/m1/s1
定義日:2018-06-15
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
H9S
H9S
表記:(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
組成式:C32 H47 N5 O4 S
SMILES:C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O
InChi:InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1
定義日:2018-06-18
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
IJE
IJE
表記:{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
組成式:C17 H24 N3 O5 P
SMILES:OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)OC)OC)=O
InChi:InChI=1S/C17H24N3O5P/c1-24-15-9-13-14(10-16(15)25-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)
定義日:2020-06-29
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid
VQP
VQP
表記:N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
組成式:C23 H27 F2 N5 O2
SMILES:c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F
InChi:InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
定義日:2020-09-08
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
11R
11R
表記:RUTHENIUM WIRE, 11 CARBON LINKER
組成式:C51 H75 N7 O Ru
SMILES:CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12
InChi:InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31
別名:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
定義日:2006-02-27
最終更新日:2021-05-21
識別子（ID）:[(1R,1'R,2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(1S,4aS,10S)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(1R,6S)-6-[(1R,2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
X9M
X9M
表記:4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
組成式:C35 H35 N5 O3
SMILES:c1(ccnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6
InChi:InChI=1S/C35H35N5O3/c1-22-27(6-5-7-29(22)37-33(41)24-12-14-26(15-13-24)35(2,3)4)28-16-17-36-32-30(28)38-31(39-32)23-8-10-25(11-9-23)34(42)40-18-20-43-21-19-40/h5-17H,18-21H2,1-4H3,(H,37,41)(H,36,38,39)
定義日:2020-12-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
YQM
YQM
表記:Eravacycline
組成式:C27 H31 F N4 O8
SMILES:O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
InChi:InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
定義日:2021-03-23
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

222415

件を2024-07-10に公開中

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