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N9U
N9U
表記:Roxifiban
組成式:C20 H27 N5 O6
SMILES:O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
別名:N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
定義日:2022-03-28
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
NB9
NB9
表記:Lamifiban
組成式:C24 H28 N4 O6
SMILES:O=C(C(Cc1ccc(O)cc1)NC(=O)c1ccc(cc1)C(=N)N)N1CCC(OCC(=O)O)CC1
InChi:InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1
別名:({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
定義日:2022-03-31
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
5FZ
5FZ
表記:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
組成式:C17 H18 N2 O5 S
SMILES:CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccc(OC)cc3)cc12
InChi:InChI=1S/C17H18N2O5S/c1-4-14-13-9-15(17(23-3)10-16(13)24-18-14)19-25(20,21)12-7-5-11(22-2)6-8-12/h5-10,19H,4H2,1-3H3
定義日:2021-08-17
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide
M6K
M6K
表記:(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C17 H23 N5 O3
SMILES:O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
定義日:2022-03-14
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
5I9
5I9
表記:~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C28 H20 F2 N4 O4
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5Nc6ccccc6Oc45)c(F)c3)cc1
InChi:InChI=1S/C28H20F2N4O4/c29-16-5-7-17(8-6-16)32-26(35)28(12-13-28)27(36)33-18-9-10-21(19(30)15-18)37-23-11-14-31-25-24(23)38-22-4-2-1-3-20(22)34-25/h1-11,14-15H,12-13H2,(H,31,34)(H,32,35)(H,33,36)
定義日:2021-08-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}1'-[3-fluoranyl-4-(10~{H}-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
5IE
5IE
表記:~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C27 H21 F2 N5 O3
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc(Nc5ccccc5)n4)c(F)c3)cc1
InChi:InChI=1S/C27H21F2N5O3/c28-17-6-8-19(9-7-17)31-24(35)27(13-14-27)25(36)32-20-10-11-22(21(29)16-20)37-23-12-15-30-26(34-23)33-18-4-2-1-3-5-18/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,30,33,34)
定義日:2021-08-23
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}1'-[3-fluoranyl-4-(2-phenylazanylpyrimidin-4-yl)oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
MV8
MV8
表記:(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C17 H23 N5 O4
SMILES:N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O
InChi:InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1
定義日:2022-03-18
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
MWI
MWI
表記:Lotrafiban
組成式:C23 H32 N4 O4
SMILES:O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)Cc2c1)N1CCC(CC1)C1CCNCC1
InChi:InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
別名:[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
定義日:2022-03-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:[(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
MWO
MWO
表記:(4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C15 H26 N4 O3
SMILES:O=C(O)CN1CCN(CC1)CC1CC(=NO1)C1CCNCC1
InChi:InChI=1S/C15H26N4O3/c20-15(21)11-19-7-5-18(6-8-19)10-13-9-14(17-22-13)12-1-3-16-4-2-12/h12-13,16H,1-11H2,(H,20,21)/t13-/m0/s1
定義日:2022-03-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
MWX
MWX
表記:Fradafiban
組成式:C20 H21 N3 O4
SMILES:N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1
InChi:InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1
別名:[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
定義日:2022-03-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
NJ9
NJ9
表記:3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
組成式:C18 H25 N5 O4
SMILES:N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
InChi:InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1
定義日:2022-04-04
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
NJF
NJF
表記:(1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
組成式:C18 H24 N4 O3
SMILES:O=C(O)CC1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChi:InChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1
定義日:2022-04-04
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
7OH
7OH
表記:Fe-Tetra(4-pyridyl)porphyrin
組成式:C40 H24 Fe N8
SMILES:[Fe]1N2C3=C(c4ccncc4)C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5
InChi:InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25
定義日:2021-10-08
最終更新日:2022-08-12
公開日:2022-08-17
NXF
NXF
表記:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
組成式:C26 H22 N6 O2 S
SMILES:NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N
InChi:InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
定義日:2022-04-13
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PQF
PQF
表記:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
組成式:C30 H32 F N5 O2
SMILES:CC(C)(O)c1cc2n(c3cc(cnc3c2cc1F)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1
InChi:InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)21-14-26-27(32-17-21)22-15-24(31)23(30(2,3)37)16-25(22)36(26)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1
定義日:2022-05-29
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
IR7
IR7
表記:(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
組成式:C19 H25 N3 O5
SMILES:O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
InChi:InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
定義日:2022-01-26
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
R5R
R5R
表記:Zolpidem
組成式:C19 H21 N3 O
SMILES:CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)cc1
InChi:InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
定義日:2022-06-20
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:N,N-dimethyl-2-[(4S)-6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
R63
R63
表記:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
組成式:C17 H18 N2 O4
SMILES:O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c1CC
InChi:InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
定義日:2022-06-20
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
W9V
W9V
表記:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
組成式:C21 H32 N6 O7
SMILES:N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3
InChi:InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
定義日:2020-10-04
最終更新日:2022-08-05
公開日:2021-09-29
識別子（ID）:(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
Y9P
Y9P
表記:4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
組成式:C9 H13 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
InChi:InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m1/s1
定義日:2021-02-12
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
YBV
YBV
表記:5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
組成式:C8 H11 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)NC2CNC2
InChi:InChI=1S/C8H11ClN4O/c1-13-8(14)7(9)6(4-11-13)12-5-2-10-3-5/h4-5,10,12H,2-3H2,1H3
定義日:2021-02-17
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
YC4
YC4
表記:4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
組成式:C9 H13 Cl N4 O
SMILES:CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
InChi:InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1
定義日:2021-02-17
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
TKO
TKO
表記:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
組成式:C12 H8 Br N3 O
SMILES:Brc1cc2c(nc(N)nc2cc1)c1ccco1
InChi:InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)
定義日:2022-07-27
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
I61
I61
表記:Inulanolide A
組成式:C34 H44 O9
SMILES:CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O
InChi:InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1
定義日:2022-01-13
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:(4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate
I2S
I2S
表記:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
組成式:C24 H20 Cl N3 O3 S
SMILES:Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32
InChi:InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
定義日:2022-01-07
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one

222415

件を2024-07-10に公開中

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