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LVH
LVH
表記:(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
組成式:C26 H27 F3 N2 O2
SMILES:C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
InChi:InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
定義日:2019-09-16
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
QFS
QFS
表記:2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
組成式:C9 H13 B O4
SMILES:c1ccc(cc1B(OCCO)O)OC
InChi:InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3
定義日:2019-10-23
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
Q0J
Q0J
表記:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
組成式:C19 H14 F N3
SMILES:c1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F
InChi:InChI=1S/C19H14FN3/c1-13-2-7-17-18(14-8-10-21-11-9-14)19(22-23(17)12-13)15-3-5-16(20)6-4-15/h2-12H,1H3
定義日:2019-09-01
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
MM8
MM8
表記:2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
組成式:C24 H26 N4 O2
SMILES:COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
InChi:InChI=1S/C24H26N4O2/c1-16-21(17-3-6-19(7-4-17)28-11-9-26-10-12-28)14-27-15-22(16)18-5-8-20(24(25)29)23(13-18)30-2/h3-8,13-15,26H,9-12H2,1-2H3,(H2,25,29)
定義日:2019-10-18
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
O77
O77
表記:N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
組成式:C10 H16 N4 O4
SMILES:C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
InChi:InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
定義日:2019-06-17
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
O7J
O7J
表記:N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
組成式:C15 H22 N4 O8
SMILES:OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
InChi:InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1
定義日:2019-06-17
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
AJR
AJR
表記:2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
組成式:C20 H28 N6 O3
SMILES:n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
InChi:InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
定義日:2018-11-06
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
AOU
AOU
表記:(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
組成式:C25 H20 Cl2 N2 O4
SMILES:c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
InChi:InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
定義日:2018-11-13
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
C83
C83
表記:N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
組成式:C18 H18 F3 N5 O2 S
SMILES:C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N
InChi:InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1
定義日:2019-04-12
最終更新日:2019-10-25
公開日:2019-10-30
識別子（ID）:~{N}-[3-[(4~{R},5~{R},6~{R})-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
3JI
3JI
表記:3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
組成式:C16 H17 N2 O4
SMILES:OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc2
InChi:InChI=1S/C16H17N2O4/c19-15(8-4-7-12-5-2-1-3-6-12)17-14-11-18(22)10-9-13(14)16(20)21/h1-3,5-6,9-11,22H,4,7-8H2,(H,17,19)(H,20,21)
定義日:2015-11-27
最終更新日:2019-10-21
公開日:2016-01-27
識別子（ID）:1-oxidanyl-3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
GKH
GKH
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
組成式:C23 H20 N8 O8 S3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O
InChi:InChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1
定義日:2018-09-21
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
GOQ
GOQ
表記:8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
組成式:C17 H11 N O7
SMILES:COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
InChi:InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
定義日:2018-10-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
GOT
GOT
表記:Phospholipid PG(16:0/cy17:0)
組成式:C39 H75 O10 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
InChi:InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36+,37+/m0/s1
定義日:2018-10-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
GOZ
GOZ
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
組成式:C20 H26 N6 O2
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
InChi:InChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1
定義日:2018-10-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
K1U
K1U
表記:(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
組成式:C19 H18 O4 S
SMILES:OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
InChi:InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
定義日:2018-11-02
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
K2U
K2U
表記:(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
組成式:C18 H20 O3 S
SMILES:O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
InChi:InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1
定義日:2018-11-04
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
K3U
K3U
表記:S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
組成式:C19 H17 F3 O2 S
SMILES:O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
InChi:InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
定義日:2018-11-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
K7S
K7S
表記:N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
組成式:C23 H18 F3 N3 O2
SMILES:c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
InChi:InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)
定義日:2018-11-08
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
K9B
K9B
表記:(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
組成式:C19 H29 B N3 O6
SMILES:NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
定義日:2019-05-07
最終更新日:2019-10-18
公開日:2019-09-11
識別子（ID）:(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
EI9
EI9
表記:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
組成式:C21 H16 F N3 O5 S2
SMILES:C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
InChi:InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
定義日:2019-08-20
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
KL5
KL5
表記:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
組成式:C15 H16 B N2 O3 S
SMILES:O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1
定義日:2019-06-03
最終更新日:2019-10-18
公開日:2019-08-28
識別子（ID）:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
KUJ
KUJ
表記:(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
組成式:C35 H54 O8
SMILES:C(C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
InChi:InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1
定義日:2019-01-16
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
GUT
GUT
表記:~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
組成式:C28 H30 N6 O2
SMILES:CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c5cccc(NC(=O)C=C)c5)c2C1=O
InChi:InChI=1S/C28H30N6O2/c1-4-23(35)30-21-8-6-7-20(17-21)24-25-27(29-18-33(5-2)28(25)36)31-26(24)19-9-11-22(12-10-19)34-15-13-32(3)14-16-34/h4,6-12,17-18,31H,1,5,13-16H2,2-3H3,(H,30,35)
定義日:2018-10-11
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
GUW
GUW
表記:~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
組成式:C16 H14 N4 O2
SMILES:COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12
InChi:InChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19)
定義日:2018-10-11
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
GYQ
GYQ
表記:2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile
組成式:C18 H17 N7 O2
SMILES:O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N
InChi:InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-
定義日:2018-10-24
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile

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