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DM6
DM6
表記:4'-EPIDOXORUBICIN
組成式:C27 H30 N O11
SMILES:O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(C4)[NH3+])C
InChi:InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1
別名:4'-EPIADRIAMYCIN
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside
R27
R27
表記:N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
組成式:C46 H73 N3 O12
SMILES:C4C(C=C(/C)C3C(C)C(CC(=NNC(=O)C)C(C=C(CC(C)CC(OC)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O
InChi:InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
別名:APX879
定義日:2020-01-23
最終更新日:2021-03-01
公開日:2020-12-16
識別子（ID）:N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
IJZ
IJZ
表記:5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C5 H5 N3 O4
SMILES:NC1=C(NC(=O)NC1=O)C(O)=O
InChi:InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
別名:5-aminoorotic acid
定義日:2010-04-15
最終更新日:2021-03-01
INR
INR
表記:2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID
組成式:C16 H10 N2 O5 S
SMILES:O=S(=O)(O)c1cc2c(cc1)NC(=O)C/2=C4C(=O)c3ccccc3N4
InChi:InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
別名:INDIRUBIN-5-SULPHONATE
定義日:2000-10-17
最終更新日:2021-03-01
識別子（ID）:(2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
ISW
ISW
表記:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
組成式:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC3=C(C4=Cc1n6c(c(c1C=C)C)CC2N5=C(C(=C2C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C
InChi:InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
別名:Isoporphyrin containing Fe
定義日:2011-06-02
最終更新日:2021-03-01
公開日:2013-09-04
識別子（ID）:{3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
ITQ
ITQ
表記:1,2,3,4-Tetrahydrogen Staurosporine
組成式:C28 H28 N4 O3
SMILES:O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
InChi:InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1
別名:Staurosporine Analogue - AFN941
定義日:2013-03-14
最終更新日:2021-03-01
公開日:2013-03-27
識別子（ID）:(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13-octahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
R9T
R9T
表記:(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
組成式:C20 H25 N O4
SMILES:COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC
InChi:InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1
別名:R-Tetrahydropapaverine
定義日:2016-07-11
最終更新日:2021-03-01
公開日:2016-09-07
識別子（ID）:(1~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
RAB
RAB
表記:2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
組成式:C10 H13 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
別名:9-BETA-D-ARABINOFURANOSYL-ADENINE
定義日:2003-07-09
最終更新日:2021-03-01
識別子（ID）:9-beta-D-arabinofuranosyl-9H-purin-6-amine
RDF
RDF
表記:N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN
組成式:C23 H34 N3 O10 P
SMILES:O=P(OC1OC(C(O)C(O)C1O)C)(O)NC(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CC(C)C
InChi:InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
別名:PHOSPHORAMIDON
定義日:1999-12-17
最終更新日:2021-03-01
識別子（ID）:(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid
ROS
ROS
表記:N,N'-TETRAMETHYL-ROSAMINE
組成式:C23 H23 N2 O
SMILES:O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)C=C3)c4ccccc4)N(C)C
InChi:InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
別名:(6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
定義日:2000-05-22
最終更新日:2021-03-01
識別子（ID）:N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium
RRX
RRX
表記:(3R)-beta,beta-caroten-3-ol
組成式:C40 H56 O
SMILES:OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C
InChi:InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
別名:beta-Cryptoxanthin
定義日:2014-05-01
最終更新日:2021-03-01
公開日:2014-09-03
識別子（ID）:(3R)-beta,beta-caroten-3-ol
RSH
RSH
表記:3-DEOXY-D-LYXO-HEXONIC ACID
組成式:C6 H12 O6
SMILES:O=C(O)C(O)CC(O)C(O)CO
InChi:InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1
別名:D-2-KETO-3-DEOXYGALACTONATE
定義日:2004-07-19
最終更新日:2021-03-01
識別子（ID）:3-deoxy-D-lyxo-hexonic acid
RUR
RUR
表記:[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
組成式:C34 H36 N4 O4 Ru
SMILES:O=C(O)CCC1=C(C2=Cc7c(c(c6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n67)CCC(=O)O)C)C(=C8CC)C)C)CC)C
InChi:InChI=1S/C34H38N4O4.Ru/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
別名:MESOPORPHYRIN IX CONTAINING RU
定義日:2010-03-23
最終更新日:2021-03-01
識別子（ID）:[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
XQA
XQA
表記:UDP-di-N-acetyl-alpha-bacillosamine
組成式:C19 H30 N4 O16 P2
SMILES:O=C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C
InChi:InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1
定義日:2020-12-31
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
XQD
XQD
表記:[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C40 H66 N11 O32 P5 S
SMILES:N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O)(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O)C(NC(C=C6)=O)=O
InChi:InChI=1S/C40H66N11O32P5S/c1-17-23(27(56)24(47-18(2)52)37(77-17)81-88(72,73)83-86(68,69)74-12-19-26(55)28(57)35(78-19)50-10-7-22(54)48-38(50)61)49-40(5,62)89-11-9-42-21(53)6-8-43-34(60)31(59)39(3,4)14-76-87(70,71)82-85(66,67)75-13-20-30(80-84(63,64)65)29(58)36(79-20)51-16-46-25-32(41)44-15-45-33(25)51/h7,10,15-17,19-20,23-24,26-31,35-37,49,55-59,62H,6,8-9,11-14H2,1-5H3,(H,42,53)(H,43,60)(H,47,52)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,41,44,45)(H,48,54,61)(H2,63,64,65)/t17-,19-,20-,23-,24-,26-,27+,28-,29-,30-,31+,35-,36-,37-,40+/m1/s1
定義日:2020-12-31
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(2R,3R,4S,5S,6R)-3-(acetylamino)-5-({(3R,5S,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-19-yl}amino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
G3C
G3C
表記:(1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
組成式:C16 H16 Cl N O3
SMILES:Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23
InChi:InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1
定義日:2020-07-21
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol
GBU
GBU
表記:(1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
組成式:C18 H20 Cl N O2
SMILES:CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3
InChi:InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1
定義日:2020-08-17
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(1~{S})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
U6J
U6J
表記:(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
組成式:C6 H18 O24 P6
SMILES:C1(OP(O)(=O)O)C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)=O)OP(O)(O)=O)OP(=O)(O)O
InChi:InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+
定義日:2020-04-28
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
RQK
RQK
表記:(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
組成式:C20 H29 N5 O9
SMILES:C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O
InChi:InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1
定義日:2020-10-20
最終更新日:2021-02-26
公開日:2021-03-03
識別子（ID）:(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
V9S
V9S
表記:6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
組成式:C35 H31 N5 O4 S
SMILES:s5c(N/N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2ccccc2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O
InChi:InChI=1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+
定義日:2020-07-21
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid
Y9A
Y9A
表記:~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine
組成式:C16 H17 N5 O
SMILES:Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1
InChi:InChI=1S/C16H17N5O/c1-12-5-7-13(8-6-12)11-22-15-4-2-3-14(9-15)10-17-16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H2,17,18,19,20,21)
定義日:2021-02-11
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine
WEM
WEM
表記:methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
組成式:C24 H20 F2 N4 O5 S
SMILES:C13=CN(C(=O)c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=O)OC)c5c(F)cc(cn5)F)C
InChi:InChI=1S/C24H20F2N4O5S/c1-29-10-17-16-4-12(11-36(3,33)34)15(24(32)35-2)6-19(16)30(22-18(26)5-14(25)8-28-22)9-13-7-27-21(20(13)17)23(29)31/h4-8,10,27H,9,11H2,1-3H3
定義日:2020-10-21
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
WEP
WEP
表記:N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
組成式:C56 H67 F2 N9 O8 S2
SMILES:c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8
InChi:InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1
定義日:2020-10-21
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
SK0
SK0
表記:(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
組成式:C16 H16 Cl N O2
SMILES:c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O
InChi:InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1
定義日:2020-08-24
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SK9
SK9
表記:(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
組成式:C18 H20 Cl N O2
SMILES:c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)Cl)C)O
InChi:InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m1/s1
定義日:2020-08-24
最終更新日:2021-02-19
公開日:2021-02-24
識別子（ID）:(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

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