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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
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
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
3Q9
3Q9
表記:3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
組成式:C33 H40 N4 O6
SMILES:CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h34-35H,7-15H2,1-6H3,(H,38,39)(H,40,41)
定義日:2014-10-03
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic 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
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
GGU
GGU
表記:2-(6-amino-5-phenylpyridazin-3-yl)phenol
組成式:C16 H13 N3 O
SMILES:Oc1ccccc1c1cc(c(N)nn1)c1ccccc1
InChi:InChI=1S/C16H13N3O/c17-16-13(11-6-2-1-3-7-11)10-14(18-19-16)12-8-4-5-9-15(12)20/h1-10,20H,(H2,17,19)
定義日:2021-12-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:2-(6-amino-5-phenylpyridazin-3-yl)phenol
GJN
GJN
表記:4-phenyl-5H-pyridazino[4,3-b]indol-3-amine
組成式:C16 H12 N4
SMILES:Nc1nnc2c3ccccc3[NH]c2c1c1ccccc1
InChi:InChI=1S/C16H12N4/c17-16-13(10-6-2-1-3-7-10)15-14(19-20-16)11-8-4-5-9-12(11)18-15/h1-9,18H,(H2,17,20)
定義日:2022-01-03
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:4-phenyl-5H-pyridazino[4,3-b]indol-3-amine
HOI
HOI
表記:~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
組成式:C31 H29 N3 O5
SMILES:COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
InChi:InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1
定義日:2022-05-26
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
I1F
I1F
表記:{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
組成式:C25 H25 N7 O6
SMILES:N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
InChi:InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
定義日:2022-01-05
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
I7R
I7R
表記:(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
組成式:C22 H32 N6 O3
SMILES:O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
InChi:InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
定義日:2022-01-21
最終更新日:2022-08-12
公開日:2022-08-17
識別子（ID）:(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
IQC
IQC
表記:1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
組成式:C32 H38 Cl F N8 O
SMILES:CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1
InChi:InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)
定義日:2022-07-11
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
IQN
IQN
表記:1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
組成式:C33 H39 Cl F N7 O2
SMILES:CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67
InChi:InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39)
定義日:2022-07-11
最終更新日:2022-08-05
公開日:2022-08-10
識別子（ID）:1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
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

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