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KY1
KY1
Name:4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
Formula:C10 H11 N O3
SMILES:O=C(c1ccccc1N)CCC(=O)O
InChi:InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
Definition date:2006-03-10
Last modified:2011-06-04
Identifier:4-(2-aminophenyl)-4-oxobutanoic acid
2T5
2T5
Name:[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
Formula:C11 H10 N O4 P S
SMILES:O=P(O)(O)COc1c2c(ccc1)Cc3scnc23
InChi:InChI=1S/C11H10NO4PS/c13-17(14,15)6-16-8-3-1-2-7-4-9-11(10(7)8)12-5-18-9/h1-3,5H,4,6H2,(H2,13,14,15)
Definition date:2009-10-22
Last modified:2011-06-04
Identifier:[(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
2T6
2T6
Name:{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
Formula:C12 H11 N2 O5 P S
SMILES:O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc23
InChi:InChI=1S/C12H11N2O5PS/c13-12(15)6-1-2-8(19-5-20(16,17)18)10-7(6)3-9-11(10)14-4-21-9/h1-2,4H,3,5H2,(H2,13,15)(H2,16,17,18)
Definition date:2009-10-22
Last modified:2011-06-04
Identifier:{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
2TB
2TB
Name:1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
Formula:C6 H16 N2 O3
SMILES:OC1C([NH3+])CC(C(O)C1O)[NH3+]
InChi:InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium
2TH
2TH
Name:2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:C16 H13 Cl N2 O2 S
SMILES:Clc2sc1nc(cc1c2)C(=O)NC4Cc3ccccc3C4O
InChi:InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
Definition date:2006-04-07
Last modified:2011-06-04
Identifier:2-chloro-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
KYT
KYT
Name:(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III)
Formula:C24 H39 Cl N5 O2 Ru S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7
InChi:InChI=1S/C14H25N5O2S.C10H14.ClH.Ru/c15-8-5-19(6-9(8)16)12(20)4-2-1-3-11-13-10(7-22-11)17-14(21)18-13
Definition date:2009-08-10
Last modified:2011-06-04
Identifier:chloro[(3aS,4S,6aR)-4-{5-[(3R,4R)-3,4-di(amino-kappaN)pyrrolidin-1-yl]-5-oxopentyl}tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one][1-methyl-4-(propan-2-yl)benzene-kappa~3~C~2~,C~4~,C~6~]ruthenium(1+)
2UN
2UN
Name:{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
Formula:C19 H21 N O7 S
SMILES:O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2
InChi:InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
Definition date:2006-05-16
Last modified:2011-06-04
Identifier:{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
L02
L02
Name:4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
Formula:C14 H16 Cl N3
SMILES:Clc1ccc(cc1)c2nnc(c2)C3CCNCC3
InChi:InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
Definition date:2004-10-28
Last modified:2011-06-04
Identifier:4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
2VA
2VA
Name:2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
Formula:C15 H23 N7 O4
SMILES:O=C(NC3C(O)C(OC3n2cnc1c(ncnc12)N)CO)C(N)C(C)C
InChi:InChI=1S/C15H23N7O4/c1-6(2)8(16)14(25)21-9-11(24)7(3-23)26-15(9)22-5-20-10-12(17)18-4-19-13(10)22/h4-9,11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,9-,11-,15-/m1/s1
Definition date:2004-08-12
Last modified:2011-06-04
Identifier:2'-deoxy-2'-(L-valylamino)adenosine
L0C
L0C
Name:4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
Formula:C22 H22 F N6 O2
SMILES:Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3
InChi:InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:4-fluoro-N-[3-[6-(1-oxa-4$l^{4}-azacyclohex-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
L0D
L0D
Name:2-(1H-pyrazol-3-yl)-1H-benzimidazole
Formula:C10 H8 N4
SMILES:n2c1c(cccc1)nc2c3nncc3
InChi:InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:2-(1H-pyrazol-3-yl)-1H-benzimidazole
L0E
L0E
Name:4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM
Formula:C22 H24 N7 O2
SMILES:O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
InChi:InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:3-[3-[5-(1-oxa-4$l^{4}-azacyclohex-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenyl-urea
L0F
L0F
Name:N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
Formula:C17 H13 N5 O
SMILES:O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4ccccc4
InChi:InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide
L0G
L0G
Name:2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
Formula:C19 H25 N7 O2
SMILES:O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5
InChi:InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium
L0I
L0I
Name:4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
Formula:C19 H24 N7 O2
SMILES:O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+]5CCOCC5
InChi:InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-benzimidazol-6-yl)methyl]morpholin-4-ium
L11
L11
Name:N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
Formula:C23 H25 Cl F N3 O3
SMILES:Clc1ccc(cc1COc2cccnc2)NC(=O)C4=CC(F)CC(N3CCOCC3)C4
InChi:InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
Definition date:2004-09-16
Last modified:2011-06-04
Identifier:(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-morpholin-4-ylcyclohex-1-ene-1-carboxamide
L1A
L1A
Name:N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
Formula:C33 H50 N6 O7 S2
SMILES:O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4
InChi:InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1
Definition date:2006-02-27
Last modified:2011-06-04
Identifier:N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide
L1C
L1C
Name:(2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
Formula:C28 H22 Cl F2 N5 O4
SMILES:Clc1ccc(cc1)NC(=O)N3CC(O)(c2ccc(F)cc2F)CC3C(=O)Nc4ncc(cc4)N5C=CC=CC5=O
InChi:InChI=1S/C28H22ClF2N5O4/c29-17-4-7-19(8-5-17)33-27(39)36-16-28(40,21-10-6-18(30)13-22(21)31)14-23(36)26(38)34-24-11-9-20(15-32-24)35-12-2-1-3-25(35)37/h1-13,15,23,40H,14,16H2,(H,33,39)(H,32,34,38)/t23-,28-/m1/s1
Definition date:2008-11-12
Last modified:2011-06-04
Identifier:(2R,4S)-N~1~-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N~2~-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide
L1D
L1D
Name:(2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
Formula:C29 H24 Cl F N4 O4
SMILES:Clc1ccc(cc1)NC(=O)N3CC(O)(c2ccccc2)CC3C(=O)Nc4c(F)cc(cc4)N5C=CC=CC5=O
InChi:InChI=1S/C29H24ClFN4O4/c30-20-9-11-21(12-10-20)32-28(38)35-18-29(39,19-6-2-1-3-7-19)17-25(35)27(37)33-24-14-13-22(16-23(24)31)34-15-5-4-8-26(34)36/h1-16,25,39H,17-18H2,(H,32,38)(H,33,37)/t25-,29-/m1/s1
Definition date:2008-11-12
Last modified:2011-06-04
Identifier:(2R,4S)-N~1~-(4-chlorophenyl)-N~2~-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide
L22
L22
Name:4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
Formula:C7 H7 N5 S
SMILES:n1c(nccc1c2nc(sc2)N)N
InChi:InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)
Definition date:2008-12-19
Last modified:2011-06-04
Identifier:4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
2XA
2XA
Name:(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
Formula:C22 H20 Cl N O2 S
SMILES:Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3
InChi:InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1
Definition date:2010-03-31
Last modified:2011-06-04
Identifier:(2R)-2-amino-3-[(4-chlorophenyl)-diphenyl-methyl]sulfanyl-propanoic acid
L2A
L2A
Name:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
Formula:C30 H51 N5 O8
SMILES:O=C(O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)(C)CCCC=CCCC1)CC(=O)O)CC(C)C)CC(C)C)C
InChi:InChI=1S/C30H51N5O8/c1-18(2)15-20-24(38)33-21(16-19(3)4)26(40)35-30(6,28(42)43)14-12-10-8-7-9-11-13-29(5,31)27(41)34-22(17-23(36)37)25(39)32-20/h7-8,18-22H,9-17,31H2,1-6H3,(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,37)(H,42,43)/b8-7+/t20-,21-,22-,29-,30-/m0/s1
Definition date:2008-03-20
Last modified:2011-06-04
Identifier:(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
101
101
Name:2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
Formula:C10 H14 N5 O6 P
SMILES:O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)CO
InChi:InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Definition date:1999-08-17
Last modified:2011-06-04
Identifier:2'-deoxy-3'-adenylic acid
103
103
Name:2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
Formula:C10 H14 N5 O5 P
SMILES:O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)C
InChi:InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
Definition date:1999-08-17
Last modified:2011-06-04
Identifier:2',5'-dideoxy-3'-adenylic acid
107
107
Name:4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
Formula:C21 H15 N5 O3 S2
SMILES:O=S(=O)(Nc1ncccc1)c2ccc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4
InChi:InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
Definition date:2000-10-03
Last modified:2011-06-04
Identifier:4-{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-pyridin-2-ylbenzenesulfonamide

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数据于2024-08-07公开中

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