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JQS
JQS
表記:5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
組成式:C10 H15 N4 O9 P
SMILES:c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
InChi:InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
定義日:2018-09-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
9U5
9U5
表記:4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
組成式:C23 H23 N O2
SMILES:CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
InChi:InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
定義日:2017-07-12
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
9WP
9WP
表記:4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
組成式:C24 H25 F3 N2 O3
SMILES:c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
InChi:InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)
定義日:2017-06-20
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
A4R
A4R
表記:N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
組成式:C26 H39 N5 O S
SMILES:Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C
InChi:InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1
定義日:2018-09-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
A4X
A4X
表記:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
組成式:C27 H39 F2 N5 O S
SMILES:c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
InChi:InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
定義日:2018-09-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
94U
94U
表記:N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
組成式:C16 H18 N4 O S
SMILES:c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
InChi:InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)
定義日:2017-12-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
C0H
C0H
表記:~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
組成式:C9 H8 Cl N5
SMILES:Nc1ncnc(Nc2ccccc2Cl)n1
InChi:InChI=1S/C9H8ClN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
定義日:2017-11-03
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
C1W
C1W
表記:2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
組成式:C17 H11 Cl2 F N4 O2
SMILES:OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
InChi:InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)
定義日:2017-11-04
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
D3J
D3J
表記:(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
D3S
D3S
表記:(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
組成式:C23 H17 Cl O4 S
SMILES:c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
InChi:InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
D47
D47
表記:(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
組成式:C26 H19 Cl F N3 O2 S2
SMILES:c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
InChi:InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
D4A
D4A
表記:(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
D4J
D4J
表記:(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
D4S
D4S
表記:(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
組成式:C21 H16 Cl N O3 S2
SMILES:c4ccc(SC=2C(OC(c1cccc(c1)N)(CC=2O)c3cscc3)=O)c(c4)Cl
InChi:InChI=1S/C21H16ClNO3S2/c22-16-6-1-2-7-18(16)28-19-17(24)11-21(26-20(19)25,14-8-9-27-12-14)13-4-3-5-15(23)10-13/h1-10,12,24H,11,23H2/t21-/m1/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
DVE
DVE
表記:Obtusifoliol
組成式:C30 H50 O
SMILES:CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
InChi:InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
定義日:2018-02-02
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-4,10,13,14-tetramethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
EAS
EAS
表記:5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
組成式:C25 H27 Cl2 N5 O
SMILES:n5c1ccc(Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc3)CC4)=O)N)c5
InChi:InChI=1S/C25H27Cl2N5O/c26-17-1-3-23-20(10-17)15(12-29-23)9-22(28)25(33)31-19-5-7-32(8-6-19)14-16-13-30-24-4-2-18(27)11-21(16)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
定義日:2017-12-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
EAV
EAV
表記:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
組成式:C26 H30 Cl N5 O
SMILES:N(C(C(Cc2c1ccc(C)cc1nc2)N)=O)C3CCN(CC3)Cc4c5c(nc4)ccc(Cl)c5
InChi:InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
定義日:2017-12-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide
EBV
EBV
表記:(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
組成式:C26 H28 Cl N5 O
SMILES:n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6
InChi:InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1
定義日:2017-12-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
EBY
EBY
表記:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
組成式:C26 H30 Cl N5 O
SMILES:NC(Cc2cnc1ccc(C)cc12)C(=O)NC5CCN(Cc4cnc3ccc(cc34)Cl)CC5
InChi:InChI=1S/C26H30ClN5O/c1-16-2-4-24-21(10-16)17(13-29-24)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-30-25-5-3-19(27)12-22(18)25/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1
定義日:2017-12-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide
EC4
EC4
表記:6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
組成式:C25 H27 Cl2 N5 O
SMILES:n4cc(CC(C(NC3CCN(Cc2c1c(ccc(Cl)c1)nc2)CC3)=O)N)c5c4cc(Cl)cc5
InChi:InChI=1S/C25H27Cl2N5O/c26-17-2-4-23-21(10-17)16(13-29-23)14-32-7-5-19(6-8-32)31-25(33)22(28)9-15-12-30-24-11-18(27)1-3-20(15)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1
定義日:2017-12-20
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
F9S
F9S
表記:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
組成式:C25 H35 N O4
SMILES:c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
InChi:InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2
定義日:2018-03-22
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
FVK
FVK
表記:~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
組成式:C16 H25 N3 O5
SMILES:O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2
InChi:InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1
定義日:2018-07-31
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
FVN
FVN
表記:~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
組成式:C19 H24 N2 O4
SMILES:COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
InChi:InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1
定義日:2018-07-31
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:~{N}-[5-[(1~{S})-2-[[(2~{S})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
GJG
GJG
表記:6-(cyclohexylamino)pyridine-3-carboxamide
組成式:C12 H17 N3 O
SMILES:n1cc(ccc1NC2CCCCC2)C(=O)N
InChi:InChI=1S/C12H17N3O/c13-12(16)9-6-7-11(14-8-9)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,16)(H,14,15)
定義日:2018-05-23
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:6-(cyclohexylamino)pyridine-3-carboxamide
GKY
GKY
表記:N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
組成式:C23 H33 N O2
SMILES:c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
InChi:InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
定義日:2018-05-29
最終更新日:2018-10-12
公開日:2018-10-17
識別子（ID）:N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine

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件を2025-07-09に公開中

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