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1C2
1C2
Name:3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Formula:C16 H23 N3 O6 S
SMILES:O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
InChi:InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
Definition date:2005-12-02
Last modified:2011-06-04
Identifier:[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
1CB
1CB
Name:CYCLOPENTANAMINE
Formula:C5 H11 N
SMILES:NC1CCCC1
InChi:InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2
Definition date:2005-09-06
Last modified:2011-06-04
Identifier:cyclopentanamine
1CI
1CI
Name:1-(4-CHLOROPHENYL)-1H-IMIDAZOLE
Formula:C9 H7 Cl N2
SMILES:Clc1ccc(cc1)n2ccnc2
InChi:InChI=1S/C9H7ClN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
Definition date:2007-06-15
Last modified:2011-06-04
Identifier:1-(4-chlorophenyl)-1H-imidazole
1CN
1CN
Name:5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
Formula:C8 H7 Cl F N5 O4 S3
SMILES:O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N
InChi:InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
Definition date:2006-07-19
Last modified:2011-06-04
Identifier:5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide
1CX
1CX
Name:(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
Formula:C15 H12 F3 I N2 O3
SMILES:Ic2ccc(N=C1C(=CC=C(F)C1F)C(=O)NOCCO)c(F)c2
InChi:InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
Definition date:2008-07-28
Last modified:2011-06-04
Identifier:(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
1DA
1DA
Name:1-DEAZA-ADENOSINE
Formula:C11 H14 N4 O4
SMILES:n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO
InChi:InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
Definition date:1999-10-08
Last modified:2011-06-04
Identifier:3-beta-D-ribofuranosyl-3H-imidazo[4,5-b]pyridin-7-amine
1DG
1DG
Name:(4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
Formula:C27 H33 N8 O18 P3
SMILES:NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
Definition date:2006-03-20
Last modified:2011-06-04
Identifier:[(2R,3S,4R,5R)-5-[(4R)-3-aminocarbonyl-4-pyridin-4-ylcarbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
1DM
1DM
Name:N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
Formula:C24 H36 N4 O11
SMILES:[O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4
InChi:InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
Definition date:2003-07-17
Last modified:2011-06-04
Identifier:3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide
1DR
1DR
Name:1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
Formula:C15 H10 N2 O
SMILES:O=Cc4c3c(c2nc1c(cccc1)c2cc3)nc4
InChi:InChI=1S/C15H10N2O/c18-8-9-7-16-14-10(9)5-6-12-11-3-1-2-4-13(11)17-15(12)14/h1-8,16-17H
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
1EU
1EU
Name:1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
Formula:C17 H17 N5 O2
SMILES:O=C(c2cc(cc1c2nc(n1)NC(=O)NCC)c3cccnc3)C
InChi:InChI=1S/C17H17N5O2/c1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
Definition date:2009-01-21
Last modified:2011-06-04
Identifier:1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
1F1
1F1
Name:1H-indole-6-carboxylic acid
Formula:C9 H7 N O2
SMILES:O=C(O)c1ccc2c(c1)ncc2
InChi:InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
Definition date:2009-10-30
Last modified:2011-06-04
Identifier:1H-indole-6-carboxylic acid
1FN
1FN
Name:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
Formula:C25 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5
InChi:InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
Definition date:2008-03-03
Last modified:2011-06-04
Identifier:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
1GC
1GC
Name:2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
Formula:C11 H18 N5 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-29(19,20)4-30(21,22)28-31(23,24)25/h3,5-7,17H,1-2,4H2,(H,19,20)(H,21,22)(H2,23,24,25)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
Definition date:2010-11-22
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
1GK
1GK
Name:N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
Formula:C18 H16 N2 O3
SMILES:O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
InChi:InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)
Definition date:2010-04-28
Last modified:2011-06-04
Identifier:N-(furan-2-ylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
1GW
1GW
Name:5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE
Formula:C20 H26 N2 O18 P2 S
SMILES:O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4
InChi:InChI=1S/C20H26N2O18P2S/c23-4-7-1-2-11(43-7)8-3-22(20(31)21-17(8)30)18-15(28)13(26)10(37-18)6-36-41(32,33)40-42(34,35)39-19-16(29)14(27)12(25)9(5-24)38-19/h1-4,9-10,12-16,18-19,24-29H,5-6H2,(H,32,33)(H,34,35)(H,21,30,31)/t9-,10-,12+,13-,14+,15-,16-,18-,19-/m1/s1
Definition date:2009-08-17
Last modified:2011-06-04
Identifier:{(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
213
213
Name:4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID
Formula:C34 H29 F2 N3 O6 P2
SMILES:O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
InChi:InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1
Definition date:2003-08-18
Last modified:2011-06-04
Identifier:{4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid
214
214
Name:6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
Formula:C38 H32 F2 N4 O6 P2
SMILES:O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
InChi:InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1
Definition date:2003-08-19
Last modified:2011-06-04
Identifier:(6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid
218
218
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
Formula:C14 H19 N4 O
SMILES:n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO
InChi:InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
Definition date:2006-07-24
Last modified:2011-06-04
Identifier:1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
21P
21P
Name:4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
Formula:C21 H26 O4 Si2
SMILES:O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C
InChi:InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)
Definition date:2009-01-21
Last modified:2011-06-04
Identifier:4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
21U
21U
Name:D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:C18 H26 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2
InChi:InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
Definition date:2008-01-21
Last modified:2011-06-04
Identifier:D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
220
220
Name:UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
Formula:C15 H20 O4
SMILES:O=CC(=C/CCCC=O)CCC=C(C=O)CCC=O
InChi:InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2
Definition date:2006-09-28
Last modified:2011-06-04
Identifier:(3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
221
221
Name:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
Formula:C12 H9 F6 N3 O S
SMILES:N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1
Definition date:2006-10-16
Last modified:2011-06-04
Identifier:(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide
222
222
Name:2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE
Formula:C27 H19 Cl2 F N4 O3
SMILES:Fc1ccc(c(Cl)c1)N(C3=NN(c2c(Cl)cccc2)C(=O)C=C3)CCCN5C(=O)c4ccccc4C5=O
InChi:InChI=1S/C27H19Cl2FN4O3/c28-20-8-3-4-9-23(20)34-25(35)13-12-24(31-34)32(22-11-10-17(30)16-21(22)29)14-5-15-33-26(36)18-6-1-2-7-19(18)27(33)37/h1-4,6-13,16H,5,14-15H2
Definition date:2006-08-11
Last modified:2011-06-04
Identifier:2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione
226
226
Name:naphthalene-1,2,4,5,7-pentol
Formula:C10 H8 O5
SMILES:Oc2c1c(O)cc(O)cc1c(O)c(O)c2
InChi:InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
Definition date:2007-07-16
Last modified:2011-06-04
Identifier:naphthalene-1,2,4,5,7-pentol
22B
22B
Name:BACTERIORUBERIN
Formula:C50 H76 O4
SMILES:OC(CCC(/C=CC(=CC=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C
InChi:InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
Definition date:2007-03-16
Last modified:2011-06-04
Identifier:(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-5,32-bis(1-hydroxy-1-methylethyl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol (non-preferred name)

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數據於2024-09-11公開中

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