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YNF
YNF
表記:~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide
組成式:C17 H25 Cl N2 O3 S2
SMILES:CCCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
InChi:InChI=1S/C17H25ClN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,20,21)(H2,19,22,23)
定義日:2023-12-06
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide
YVP
YVP
表記:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
組成式:C31 H40 N6 O5
SMILES:CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:InChI=1S/C31H40N6O5/c1-3-18-42-19-16-28(39)35-26(20-23-11-6-4-7-12-23)29(40)37-27(21-24-13-8-5-9-14-24)30(41)36-25(22(2)38)15-10-17-34-31(32)33/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t25-,26+,27-/m0/s1
定義日:2021-04-01
最終更新日:2024-09-27
公開日:2022-10-12
識別子（ID）:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
VES
VES
表記:Pyrrolidine
組成式:C4 H9 N
SMILES:N1CCCC1
InChi:InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
定義日:2013-04-23
最終更新日:2024-09-27
公開日:2013-05-01
識別子（ID）:pyrrolidine
V52
V52
表記:1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
組成式:C24 H23 Cl N6 O2
SMILES:CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C24H23ClN6O2/c1-3-19(32)30-6-7-31-14(10-30)11-33-23-21-18(26-12-27-24(21)31)8-15(22(23)25)20-13(2)4-5-17-16(20)9-28-29-17/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1
定義日:2021-04-14
最終更新日:2024-09-27
公開日:2022-04-20
LTN
LTN
表記:L-TRYPTOPHANAMIDE
組成式:C11 H13 N3 O
SMILES:O=C(N)C(N)Cc2c1ccccc1nc2
InChi:InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
定義日:2002-08-08
最終更新日:2024-09-27
識別子（ID）:L-tryptophanamide
T8A
T8A
表記:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
組成式:C17 H17 N O
SMILES:c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
InChi:InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
O3F
O3F
表記:2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
組成式:C23 H31 Cl2 N3 O3
SMILES:ClCC(=O)NCC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1
InChi:InChI=1S/C23H31Cl2N3O3/c24-15-20(29)26-16-17-13-22(14-17)5-9-28(10-6-22)21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,29)
定義日:2022-08-26
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
PEA
PEA
表記:2-PHENYLETHYLAMINE
組成式:C8 H12 N
SMILES:c1ccccc1CC[NH3+]
InChi:InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-phenylethanaminium
DBV
DBV
表記:15,16-DIHYDROBILIVERDIN
組成式:C33 H36 N4 O6
SMILES:CC1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
InChi:InChI=1S/C33H36N4O6/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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:3-[2-[(Z)-[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
A1D6Q
A1D6Q
表記:8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C30 H18 O10
SMILES:Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5
InChi:InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
別名:Amentoflavone
定義日:2024-03-08
最終更新日:2024-06-07
公開日:2024-06-12
識別子（ID）:8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
S7L
S7L
表記:1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
組成式:C24 H22 N2
SMILES:C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3
InChi:InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2
定義日:2023-04-11
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
KZU
KZU
表記:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
組成式:C24 H27 N7 O3 S2
SMILES:COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)nn1
InChi:InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
別名:triazole-based sirtuin-rearranging ligand (SirReal)
定義日:2022-06-08
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
PQ6
PQ6
表記:(4R)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C20 H18 Cl N3 O2
SMILES:Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/t20-/m0/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
PZ6
PZ6
表記:(4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C20 H18 Cl N3 O2
SMILES:Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/t20-/m1/s1
定義日:2023-08-18
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
K3R
K3R
表記:~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
組成式:C29 H32 N8 O
SMILES:Cn1cc(cn1)c2ccc(CNc3cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2
InChi:InChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)
別名:[4-(1-Methyl-1H-pyrazol-4-yl)-benzyl]-{6-[7-(3-pyrrolidin-1-yl-propoxy)-imidazo[1,2-a]pyridin-3-yl]-pyrimidin-4-yl}-amine
定義日:2022-05-19
最終更新日:2023-02-17
公開日:2023-02-22
識別子（ID）:~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
WIR
WIR
表記:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
組成式:C22 H26 N8 O
SMILES:CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
InChi:InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
定義日:2022-09-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
QWC
QWC
表記:(1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C21 H21 N3 O6
SMILES:O=C(NC1CC1)Nc1ccc(c(O)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C21H21N3O6/c25-16-3-1-2-12-14(16)9-15(20(28)29)18(12)24-19(27)13-7-6-11(8-17(13)26)23-21(30)22-10-4-5-10/h1-3,6-8,10,15,18,25-26H,4-5,9H2,(H,24,27)(H,28,29)(H2,22,23,30)/t15-,18+/m0/s1
定義日:2022-06-14
最終更新日:2022-07-01
公開日:2022-07-06
識別子（ID）:(1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
QX5
QX5
表記:(1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C21 H22 N4 O5
SMILES:O=C(NC1CC1)Nc1ccc(c(N)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C21H22N4O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9,22H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1
定義日:2022-06-14
最終更新日:2022-07-01
公開日:2022-07-06
識別子（ID）:(1S,2S)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
QOF
QOF
表記:(1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C20 H21 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc(NCC2CC2)cc1
InChi:InChI=1S/C20H21N3O4/c24-16-3-1-2-13-14(16)8-15(20(26)27)18(13)23-19(25)12-6-7-17(22-10-12)21-9-11-4-5-11/h1-3,6-7,10-11,15,18,24H,4-5,8-9H2,(H,21,22)(H,23,25)(H,26,27)/t15-,18+/m0/s1
定義日:2022-06-14
最終更新日:2022-07-01
公開日:2022-07-06
識別子（ID）:(1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
QR6
QR6
表記:(1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C21 H20 Cl N3 O5
SMILES:O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
InChi:InChI=1S/C21H20ClN3O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1
定義日:2022-06-14
最終更新日:2022-07-01
公開日:2022-07-06
識別子（ID）:(1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
V75
V75
表記:(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
組成式:C10 H14 O8
SMILES:CC(=O)O[CH]1CO[CH]([CH](O)[CH]1OC(C)=O)C(O)=O
InChi:InChI=1S/C10H14O8/c1-4(11)17-6-3-16-9(10(14)15)7(13)8(6)18-5(2)12/h6-9,13H,3H2,1-2H3,(H,14,15)/t6-,7-,8+,9-/m0/s1
定義日:2021-04-21
最終更新日:2022-02-25
公開日:2022-03-02
識別子（ID）:(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
VOR
VOR
表記:Voriconazole
組成式:C16 H14 F3 N5 O
SMILES:Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
InChi:InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
別名:(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
定義日:2010-04-01
最終更新日:2021-03-13
識別子（ID）:(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
XCA
XCA
表記:(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
組成式:C27 H42 O3
SMILES:O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C
InChi:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
別名:(25S)-cholestenoic acid
定義日:2011-11-18
最終更新日:2021-03-01
識別子（ID）:(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
B89
B89
表記:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
組成式:C17 H24 Cl N O4
SMILES:Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC
InChi:InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
別名:tepraloxydim
定義日:2009-10-19
最終更新日:2021-03-01
識別子（ID）:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
BM5
BM5
表記:(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER
組成式:C18 H15 N O3 S
SMILES:O=C2c1c(cccc1)C3(SCC(N23)C(=O)OC)c4ccccc4
InChi:InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1
別名:BM +50.0934
定義日:1999-07-20
最終更新日:2021-03-01
識別子（ID）:methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

 

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