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DG7
DG7
表記:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
組成式:C26 H30 N6 O2 S
SMILES:O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChi:InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)
別名:1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
定義日:2010-11-01
最終更新日:2020-06-17
識別子（ID）:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
VPC
VPC
表記:Phthalocyanine containing GA
組成式:C32 H16 Ga N8
SMILES:[Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
InChi:InChI=1S/C32H16N8.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25
別名:Gallium(III)-phthalocyanine
定義日:2017-05-17
最終更新日:2020-06-17
公開日:2017-12-06
TB1
TB1
表記:(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID
組成式:C11 H13 N O5
SMILES:O=C(O)C(N)C(OCc1ccccc1)C(=O)O
InChi:InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
別名:D,L-THREO-BENZYLOXYASPARTATE
定義日:2007-01-15
最終更新日:2020-06-17
識別子（ID）:(3S)-3-(benzyloxy)-L-aspartic acid
RO0
RO0
表記:1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
組成式:C33 H38 N2 O5
SMILES:O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
InChi:InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
別名:ISOQUINOLINE DERIVATIVE PA-082
定義日:2006-02-03
最終更新日:2020-06-17
識別子（ID）:1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
U46
U46
表記:(5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID
組成式:C21 H34 O4
SMILES:O=C(O)CCCC=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1
InChi:InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1
別名:9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
定義日:2005-11-11
最終更新日:2020-06-17
識別子（ID）:(5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
RO2
RO2
表記:3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
組成式:C24 H23 N7 O
SMILES:n2c(N1CCN(C)CC1)ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6
InChi:InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)
別名:META-OH(N) HOECHST
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol
XDL
XDL
表記:XYLOSE-DERIVED ISOFAGOMINE LACTAM
組成式:C5 H9 N O2
SMILES:O=C1NCCCC1O
InChi:InChI=1S/C5H9NO2/c7-4-2-1-3-6-5(4)8/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1
別名:(3S)-3-HYDROXYPIPERIDIN-2-ONE
定義日:2003-02-14
最終更新日:2020-06-17
識別子（ID）:(3S)-3-hydroxypiperidin-2-one
U49
U49
表記:(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE
組成式:C26 H21 N5 O2
SMILES:O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6
InChi:InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
別名:COMPOUND 49
定義日:2002-04-25
最終更新日:2020-06-17
識別子（ID）:(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1~2,5~.1~14,18~.0~8,12~.0~23,27~]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile (non-preferred name)
SWA
SWA
表記:1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
組成式:C8 H15 N O3
SMILES:OC1CCCN2C1C(O)C(O)C2
InChi:InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
別名:SWAINSONINE
定義日:2001-01-15
最終更新日:2020-06-17
識別子（ID）:(1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol
RO8
RO8
表記:N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
組成式:C10 H7 Br Cl N3 O3 S2
SMILES:BrC=2S/C(=NC(=O)NS(=O)(=O)c1cccc(Cl)c1)NC=2
InChi:InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)
別名:RO5062408
定義日:2011-01-17
最終更新日:2020-06-17
識別子（ID）:N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
XDR
XDR
表記:hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate
組成式:C32 H29 N3 O5
SMILES:O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OCCCCCC)C
InChi:InChI=1S/C32H29N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,17,23,38H,3-5,10,15-16H2,1-2H3/t23-,31+,32+/m1/s1
別名:KT5720
定義日:2008-11-12
最終更新日:2020-06-17
識別子（ID）:hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
TPW
TPW
表記:2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
組成式:C13 H19 N3 O7 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N
InChi:InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)
別名:3-DEAZA-THDP
定義日:2007-02-26
最終更新日:2020-06-17
識別子（ID）:2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
VPR
VPR
表記:2-PROPYLPENTANAMIDE
組成式:C8 H17 N O
SMILES:O=C(N)C(CCC)CCC
InChi:InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
別名:VALPROMIDE
定義日:2003-02-03
最終更新日:2020-06-17
識別子（ID）:2-propylpentanamide
ROA
ROA
表記:(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
組成式:C18 H16 O8
SMILES:O=C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
InChi:InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
別名:Rosmarinic acid
定義日:2011-09-02
最終更新日:2020-06-17
識別子（ID）:(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
X09
X09
表記:AMINO-AUSTRALINE
組成式:C8 H16 N2 O3
SMILES:OC2C1N(C(C(O)C1O)CN)CC2
InChi:InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1
別名:(1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL
定義日:2009-12-07
最終更新日:2020-06-17
識別子（ID）:(1R,2R,3R,7S,7aR)-3-(aminomethyl)hexahydro-1H-pyrrolizine-1,2,7-triol
Y5P
Y5P
表記:1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine
組成式:C9 H15 N2 O7 P
SMILES:O=P(O)(O)OCC2OC(N1C=NCC=C1)C(O)C2O
InChi:InChI=1S/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1,3,5-9,12-13H,2,4H2,(H2,14,15,16)/t6-,7-,8-,9-/m1/s1
別名:PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE
定義日:2014-09-25
最終更新日:2020-06-17
公開日:2014-10-08
識別子（ID）:1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine
74T
74T
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate
組成式:C38 H53 N5 O7 S2
SMILES:O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(sc5c4)NC7CCN(C6CCCC6)CC7
InChi:InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1
別名:TMC310911
定義日:2011-03-22
最終更新日:2020-06-17
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
VPX
VPX
表記:ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
組成式:C29 H33 F N2 O4
SMILES:Fc1cccc(c1)c2ccc(nc2)C=CC4C3C(CC(NC(=O)OCC)CC3)CC5C(=O)OC(C45)C
InChi:InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
別名:vorapaxar
定義日:2012-08-23
最終更新日:2020-06-17
公開日:2012-12-07
識別子（ID）:ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate
74X
74X
表記:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea
組成式:C18 H18 Cl F3 N4 O4 S
SMILES:FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
InChi:InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14-/m0/s1
別名:(THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE
定義日:2012-10-24
最終更新日:2020-06-17
公開日:2013-07-24
識別子（ID）:5'-({[4-chloro-3-(trifluoromethyl)phenyl]carbamothioyl}amino)-2',5'-dideoxy-3,4-dihydrothymidine
TBN
TBN
表記:'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
組成式:C11 H14 N4 O4
SMILES:OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
別名:7-DEAZAADENOSINE
定義日:2003-06-23
最終更新日:2020-06-17
識別子（ID）:7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
TBO
TBO
表記:5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
組成式:C16 H20 Cl N3 S
SMILES:S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)CC=C(/C)C)C
InChi:InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
別名:TBO 8
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(5S)-8-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione
ROL
ROL
表記:ROLIPRAM
組成式:C16 H21 N O3
SMILES:O=C3NCC(c2cc(OC1CCCC1)c(OC)cc2)C3
InChi:InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
別名:(4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
定義日:2001-08-01
最終更新日:2020-06-17
識別子（ID）:(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one
SIM
SIM
表記:Simvastatin acid
組成式:C25 H40 O6
SMILES:O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C
InChi:InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
別名:DIMETHYL-COMPACTIN
定義日:2001-01-16
最終更新日:2020-06-17
識別子（ID）:(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid
TBS
TBS
表記:4,5,6,7-TETRABROMOBENZOTRIAZOLE
組成式:C6 H Br4 N3
SMILES:Brc2c1c(nnn1)c(Br)c(Br)c2Br
InChi:InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
別名:TETRABROMO-2-BENZOTRIAZOLE
定義日:2001-05-31
最終更新日:2020-06-17
識別子（ID）:4,5,6,7-tetrabromo-1H-benzotriazole
RA4
RA4
表記:N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE
組成式:C23 H35 N7 O5
SMILES:O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2
InChi:InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1
別名:1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
定義日:2005-02-03
最終更新日:2020-06-17
識別子（ID）:N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide

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件を2025-07-02に公開中

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