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RPB
RPB
表記:Rucaparib
組成式:C19 H18 F N3 O
SMILES:Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
InChi:InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
定義日:2013-04-18
最終更新日:2014-09-05
公開日:2013-12-11
識別子（ID）:8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one
YNC
YNC
表記:TETRADEC-13-YNOIC ACID - COA THIOESTER
組成式:C35 H58 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C
InChi:InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
定義日:2012-10-13
最終更新日:2014-09-05
公開日:2014-01-15
識別子（ID）:S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradec-13-ynethioate (non-preferred name)
Z5P
Z5P
表記:1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
組成式:C10 H11 N3
SMILES:n1cccn1c2c(cccc2)CN
InChi:InChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2
定義日:2012-02-07
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
WOP
WOP
表記:5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid
組成式:C26 H25 N3 O6
SMILES:O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1
定義日:2013-11-14
最終更新日:2014-09-05
公開日:2013-11-27
識別子（ID）:5-{[{[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
RPS
RPS
表記:PHTALIMIDE-RUTHENIUM COMPLEX
組成式:C20 H19 N2 O3 Ru S3
SMILES:O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]675(C#[O+])S4CCS6CCS5CC4
InChi:InChI=1S/C13H7N2O2.C6H12S3.CO.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11
定義日:2012-04-27
最終更新日:2014-09-05
公開日:2012-09-28
識別子（ID）:carbonyl[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium(1+)
Q4Q
Q4Q
表記:N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
組成式:C14 H24 N2 O2 S
SMILES:O=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C
InChi:InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3
定義日:2012-08-24
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
ZRM
ZRM
表記:7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
組成式:C18 H12 N2 O2 S
SMILES:O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
InChi:InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)
定義日:2011-06-17
最終更新日:2014-09-05
識別子（ID）:7-(4-hydroxyphenyl)-2-(pyridin-4-yl)thieno[3,2-c]pyridin-4(5H)-one
TDV
TDV
表記:1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one
組成式:C27 H30 F N5 O2
SMILES:Fc5ccc(c1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C4)cc5
InChi:InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1
定義日:2012-10-01
最終更新日:2014-09-05
識別子（ID）:1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
ZS0
ZS0
表記:3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
組成式:C12 H9 F N4 O S
SMILES:Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S
InChi:InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
定義日:2011-06-21
最終更新日:2014-09-05
識別子（ID）:3-(4-fluorobenzyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
S61
S61
表記:(S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
組成式:C20 H18 F N3 O4
SMILES:O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c(F)cccc2)N3
InChi:InChI=1S/C20H18FN3O4/c1-12-6-2-3-7-13(12)15(11-19(26)27)22-20(28)16-10-18(25)24(23-16)17-9-5-4-8-14(17)21/h2-10,15,23H,11H2,1H3,(H,22,28)(H,26,27)/t15-/m0/s1
定義日:2012-06-22
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:(3S)-3-({[1-(2-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
TEC
TEC
表記:2-amino-6-O-decanoyl-2-deoxy-beta-D-glucopyranose
組成式:C16 H31 N O6
SMILES:O=C(OCC1OC(O)C(N)C(O)C1O)CCCCCCCCC
InChi:InChI=1S/C16H31NO6/c1-2-3-4-5-6-7-8-9-12(18)22-10-11-14(19)15(20)13(17)16(21)23-11/h11,13-16,19-21H,2-10,17H2,1H3/t11-,13-,14-,15-,16-/m1/s1
定義日:2014-04-29
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:2-amino-6-O-decanoyl-2-deoxy-beta-D-glucopyranose
VUP
VUP
表記:4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
組成式:C11 H12 N6 O
SMILES:n1onc(N)c1c2nc3c(n2CC)cc(nc3)C
InChi:InChI=1S/C11H12N6O/c1-3-17-8-4-6(2)13-5-7(8)14-11(17)9-10(12)16-18-15-9/h4-5H,3H2,1-2H3,(H2,12,16)
定義日:2013-08-21
最終更新日:2014-09-05
公開日:2013-10-09
識別子（ID）:4-(1-ethyl-6-methyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
Q6T
Q6T
表記:1,3-benzodioxole-4-carboxylic acid
組成式:C8 H6 O4
SMILES:O=C(O)c1cccc2OCOc12
InChi:InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)
定義日:2012-02-07
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:1,3-benzodioxole-4-carboxylic acid
Q6Z
Q6Z
表記:(1R,2R,3S)-3-methylcyclohexane-1,2-diol
組成式:C7 H14 O2
SMILES:OC1C(C)CCCC1O
InChi:InChI=1S/C7H14O2/c1-5-3-2-4-6(8)7(5)9/h5-9H,2-4H2,1H3/t5-,6+,7+/m0/s1
定義日:2013-08-09
最終更新日:2014-09-05
公開日:2014-08-20
識別子（ID）:(1R,2R,3S)-3-methylcyclohexane-1,2-diol
QLE
QLE
表記:[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
組成式:C22 H37 N O5
SMILES:O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC
InChi:InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1
定義日:2012-08-17
最終更新日:2014-09-05
公開日:2013-08-28
識別子（ID）:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethyl-beta-alaninate
ZT2
ZT2
表記:5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
組成式:C18 H12 O5
SMILES:O=C2C(c1ccccc1C2)=Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C18H12O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7H,8-9H2,(H,20,21)/b13-7+
定義日:2011-07-01
最終更新日:2014-09-05
識別子（ID）:5-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
ZT4
ZT4
表記:5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
組成式:C18 H14 O5
SMILES:O=C(O)c1c(ccc2OCOc12)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C18H14O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1
定義日:2011-07-01
最終更新日:2014-09-05
識別子（ID）:5-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
Q7M
Q7M
表記:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C25 H18 F3 N7 O2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N
InChi:InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
定義日:2014-03-25
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
TU0
TU0
表記:(E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID
組成式:C8 H7 Br O4 S
SMILES:Brc1cc(C=CS(=O)(=O)O)c(O)cc1
InChi:InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+
定義日:2012-10-03
最終更新日:2014-09-05
公開日:2013-02-01
識別子（ID）:(E)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid
YQY
YQY
表記:[3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE
組成式:C17 H15 F3 I N3 O2
SMILES:O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3
InChi:InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2
定義日:2012-03-16
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:[3-(aminomethyl)-3-hydroxyazetidin-1-yl]{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}methanone
TU1
TU1
表記:4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
組成式:C29 H21 F3 N4 O2
SMILES:Fc1cc(c(F)cc1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
InChi:InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1
定義日:2013-05-09
最終更新日:2014-09-05
公開日:2014-06-11
識別子（ID）:2',3,5'-trifluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
ZU4
ZU4
表記:1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE
組成式:C18 H22 Cl N O
SMILES:Clc1c(cccc1)CN2C=CC(=CC2=O)CCCCCC
InChi:InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
定義日:2011-07-13
最終更新日:2014-09-05
識別子（ID）:1-(2-chlorobenzyl)-4-hexylpyridin-2(1H)-one
HKY
HKY
表記:1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
組成式:C10 H11 N O2
SMILES:O=C(O)c1ccc2c(c1)CCNC2
InChi:InChI=1S/C10H11NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-2,5,11H,3-4,6H2,(H,12,13)
定義日:2013-06-28
最終更新日:2014-09-05
公開日:2014-07-16
識別子（ID）:1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
UML
UML
表記:Uridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutamyl-L-Lysine
組成式:C34 H55 N7 O24 P2
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(O)C(OC(OP(=O)(OP(=O)(OCC2OC(N1C=CC(=O)NC1=O)C(O)C2O)O)O)C3NC(=O)C)CO)C)C)CCCCN
InChi:InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
定義日:2013-08-09
最終更新日:2014-09-05
公開日:2013-10-02
識別子（ID）:(2S)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-4-carboxybutanoyl]amino}-6-aminohexanoic acid (non-preferred name)
S88
S88
表記:N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
組成式:C25 H27 F N2 O
SMILES:Fc1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
InChi:InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
定義日:2014-01-31
最終更新日:2014-09-05
公開日:2014-04-23
識別子（ID）:N-(3-fluorobenzyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide

229564

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