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J6Q
J6Q
表記:(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
組成式:C17 H16 Cl N3 O2
SMILES:Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
InChi:InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
J6T
J6T
表記:2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
組成式:C23 H23 N O4
SMILES:N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
InChi:InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
J7B
J7B
表記:2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
組成式:C22 H20 N2 O3
SMILES:NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
InChi:InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
J8H
J8H
表記:(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
組成式:C27 H28 N4 O6 S
SMILES:COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
InChi:InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1
定義日:2019-02-09
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
JSA
JSA
表記:5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
組成式:C22 H38 N6 O7 S
SMILES:c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N
InChi:InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1
定義日:2018-05-11
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
JWN
JWN
表記:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
組成式:C28 H30 N6 O2
SMILES:CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
InChi:InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)
定義日:2019-04-05
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
KEJ
KEJ
表記:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H15 Cl N6 O2
SMILES:c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChi:InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
KEP
KEP
表記:N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H13 Cl F2 N6 O2
SMILES:c1(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChi:InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
KES
KES
表記:N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C17 H11 Cl F2 N6 O2
SMILES:c2nn1cccnc1c2C(=O)Nc3cnnc3c4cc(ccc4OC(F)F)Cl
InChi:InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
KEV
KEV
表記:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
組成式:C19 H17 Cl N6 O2
SMILES:c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C
InChi:InChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
KEY
KEY
表記:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
組成式:C18 H15 Cl N6 O2
SMILES:c4(c3nn(cc3NC(=O)c1cncc2c1nnc2)C)cc(Cl)ccc4OC
InChi:InChI=1S/C18H15ClN6O2/c1-25-9-14(17(24-25)12-5-11(19)3-4-15(12)27-2)22-18(26)13-8-20-6-10-7-21-23-16(10)13/h3-9H,1-2H3,(H,21,23)(H,22,26)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
KF1
KF1
表記:N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C21 H16 N6 O2
SMILES:c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
InChi:InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
KF4
KF4
表記:N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H14 N8 O2
SMILES:c21cnnc1cc(c(c2)c3nncc3NC(c4cnn5c4nccc5)=O)OC
InChi:InChI=1S/C18H14N8O2/c1-28-15-6-13-10(7-20-24-13)5-11(15)16-14(9-21-25-16)23-18(27)12-8-22-26-4-2-3-19-17(12)26/h2-9H,1H3,(H,20,24)(H,21,25)(H,23,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
EP8
EP8
表記:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
組成式:C21 H19 N3 O3
SMILES:OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
InChi:InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
定義日:2018-04-06
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
EQQ
EQQ
表記:Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)
組成式:C40 H20 N14 Ru
SMILES:[Ru].N#Cc1cc2nc3c4cccnc4c5ncccc5c3nc2cc1C#N.c6cnc7c(ccc8nccnc78)n6.c9cnc%10c(ccc%11nccnc%10%11)n9
InChi:InChI=1S/C20H8N6.2C10H6N4.Ru/c21-9-11-7-15-16(8-12(11)10-22)26-20-14-4-2-6-24-18(14)17-13(19(20)25-15)3-1-5-23-17
定義日:2018-04-10
最終更新日:2019-04-19
公開日:2019-04-24
KU1
KU1
表記:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
組成式:C11 H9 N3 O4
SMILES:C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O
InChi:InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)
定義日:2019-01-14
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
EU5
EU5
表記:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
組成式:C26 H36 Cl N7 O4 S
SMILES:NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
InChi:InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23-/m0/s1
定義日:2018-04-16
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
9RR
9RR
表記:5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
組成式:C27 H32 N8 O2
SMILES:Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(CC)nc(nc4N)N
InChi:InChI=1S/C27H32N8O2/c1-3-20-22(24(28)34-26(30)32-20)16-6-10-18(11-7-16)36-14-5-15-37-19-12-8-17(9-13-19)23-21(4-2)33-27(31)35-25(23)29/h6-13H,3-5,14-15H2,1-2H3,(H4,28,30,32,34)(H4,29,31,33,35)
定義日:2018-07-04
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
H9B
H9B
表記:(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
組成式:C21 H24 F3 N3 O
SMILES:CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1
定義日:2018-12-03
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
H9H
H9H
表記:1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
組成式:C28 H35 N5 O3 S
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
InChi:InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1
定義日:2018-12-03
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
H9J
H9J
表記:2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
組成式:C9 H14 F3 N O6
SMILES:C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)O
InChi:InChI=1S/C9H14F3NO6/c10-9(11,12)8(19)13-3-6(17)4(15)2(1-14)5(16)7(3)18/h2-7,14-18H,1H2,(H,13,19)/t2-,3-,4-,5-,6-,7-/m1/s1
定義日:2018-06-18
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
HB5
HB5
表記:(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
組成式:C28 H33 N5 O3 S2
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N
InChi:InChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1
定義日:2018-12-03
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
HB8
HB8
表記:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
組成式:C13 H17 B N O5 S
SMILES:CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
定義日:2018-12-04
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
HCH
HCH
表記:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
組成式:C9 H8 B O5 S
SMILES:OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
InChi:InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
定義日:2018-12-03
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
HJM
HJM
表記:(5beta)-12-methoxyibogamine
組成式:C20 H26 N2 O
SMILES:N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
InChi:InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
定義日:2018-07-06
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(5beta)-12-methoxyibogamine

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件を2024-07-17に公開中

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