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745
745
Name:TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE
Formula:C20 H18 N2
SMILES:[N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3
InChi:InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
Definition date:2004-08-01
Last modified:2011-06-04
Identifier:6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide
U4S
U4S
Name:1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C13 H19 N3 O5
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCC3
InChi:InChI=1S/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
Definition date:2008-06-10
Last modified:2011-06-04
Identifier:1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
VS1
VS1
Name:3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
Formula:C31 H37 N3 O5 S
SMILES:O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
InChi:InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1
Definition date:2000-06-07
Last modified:2011-06-04
Identifier:Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide
VS2
VS2
Name:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
Formula:C35 H38 N2 O5 S
SMILES:O=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
Definition date:2000-06-09
Last modified:2011-06-04
Identifier:Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide
VS3
VS3
Name:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
Formula:C34 H35 N3 O8 S
SMILES:O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1
Definition date:2000-06-09
Last modified:2011-06-04
Identifier:4-nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
KSF
KSF
Name:N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
Formula:C18 H13 Cl N4
SMILES:Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4
InChi:InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
Definition date:2008-04-14
Last modified:2011-06-04
Identifier:N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
KSL
KSL
Name:N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
Formula:C20 H18 N4
SMILES:n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4
InChi:InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
Definition date:2008-05-13
Last modified:2011-06-04
Identifier:N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
U55
U55
Name:4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
Formula:C10 H11 N5 O2 S
SMILES:O=S(=O)(N)c2ccc(Nc1ncnc(N)c1)cc2
InChi:InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
Definition date:2001-08-21
Last modified:2011-06-04
Identifier:4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
KSR
KSR
Name:6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
Formula:C16 H14 N4 O
SMILES:COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1
InChi:InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)
Definition date:2010-01-13
Last modified:2011-06-04
Identifier:6-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
VD4
VD4
Name:(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C27 H42 O3
SMILES:OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(C)CCCC(O)(C)C)CCC12)C)C3
InChi:InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1
Definition date:2006-12-07
Last modified:2011-06-04
Identifier:(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
JJJ
JJJ
Name:S-(pyridin-3-ylcarbonyl)-L-cysteine
Formula:C9 H10 N2 O3 S
SMILES:O=C(O)C(N)CSC(=O)c1cccnc1
InChi:InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:2010-08-06
Last modified:2011-06-04
Identifier:S-(pyridin-3-ylcarbonyl)-L-cysteine
VD5
VD5
Name:(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C27 H42 O3
SMILES:OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(/C)CCCC(O)(C)C)CCC12)C)C3
InChi:InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18+/t23-,24+,25+,27+/m0/s1
Definition date:2006-12-07
Last modified:2011-06-04
Identifier:(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
JJK
JJK
Name:S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
Formula:C9 H12 N2 O3 S
SMILES:O=C(O)C(N)CSC(O)c1cccnc1
InChi:InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1
Definition date:2010-08-06
Last modified:2011-06-04
Identifier:S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
KTA
KTA
Name:(S)-CYCLOHEXANONE-2-ACETATE
Formula:C8 H12 O3
SMILES:O=C(O)CC1CC(=O)CCC1
InChi:InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
Definition date:2006-09-19
Last modified:2011-06-04
Identifier:[(1S)-3-oxocyclohexyl]acetic acid
757
757
Name:5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
Formula:C42 H45 F2 N5 O12 S
SMILES:O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C
InChi:InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35-,37+/m1/s1
Definition date:2008-07-03
Last modified:2011-06-04
Identifier:5-{[(2S)-2-{[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-{[(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)carbonyl]amino}pentanoyl]amino}-3-methylbutanoyl]amino}benzene-1,3-dicarboxylic acid (non-preferred name)
JJZ
JJZ
Name:4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide
Formula:C25 H20 Cl N3 O2
SMILES:Clc4cc(NC(=O)CCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)ccc4
InChi:InChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)/b27-16+
Definition date:2010-04-20
Last modified:2011-06-04
Identifier:4-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-N-(3-chlorophenyl)-4-oxobutanamide
JK3
JK3
Name:5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
Formula:C18 H17 Br Cl N3 O2
SMILES:O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
InChi:InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
Definition date:2009-01-23
Last modified:2011-06-04
Identifier:5-bromo-N-[3-chloro-2-(4-prop-2-yn-1-ylpiperazin-1-yl)phenyl]furan-2-carboxamide
JKE
JKE
Name:2-sulfanylbenzoic acid
Formula:C7 H6 O2 S
SMILES:O=C(O)c1ccccc1S
InChi:InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
Definition date:2010-12-20
Last modified:2011-06-04
Identifier:2-sulfanylbenzoic acid
761
761
Name:3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID
Formula:C13 H9 N O5
SMILES:O=C(O)C(=O)Nc2c(cc1c(cccc1)c2)C(=O)O
InChi:InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
Definition date:2000-04-18
Last modified:2011-06-04
Identifier:3-[(carboxycarbonyl)amino]naphthalene-2-carboxylic acid
KU8
KU8
Name:4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
Formula:C21 H21 F N4 O2
SMILES:O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
InChi:InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
Definition date:2008-01-31
Last modified:2011-06-04
Identifier:4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
770
770
Name:N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE
Formula:C21 H12 Cl N3 O3
SMILES:Clc1ccccc1c4c5c(c3c2cc(ccc2nc3c4)NC=O)C(=O)NC5=O
InChi:InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)
Definition date:2007-05-31
Last modified:2011-06-04
Identifier:N-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide
77Z
77Z
Name:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
Formula:C23 H26 N4 O6 S
SMILES:O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C
InChi:InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1
Definition date:2009-05-18
Last modified:2011-06-04
Identifier:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
784
784
Name:[AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
Formula:C22 H32 N5 O2
SMILES:O=C3N(C(=O)C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)CCC[N+](C)(C)C
InChi:InChI=1S/C22H32N5O2/c1-27(2,3)13-5-12-26-21(28)17-16-6-4-11-25(16)19(18(17)22(26)29)14-7-9-15(10-8-14)20(23)24/h7-10,16-19H,4-6,11-13H2,1-3H3,(H3,23,24)/q+1/t16-,17-,18-,19-/m0/s1
Definition date:2005-04-12
Last modified:2011-06-04
Identifier:3-[(3aS,4R,8aS,8bR)-4-(4-carbamimidoylphenyl)-1,3-dioxooctahydropyrrolo[3,4-a]pyrrolizin-2(3H)-yl]-N,N,N-trimethylpropan-1-aminium
786
786
Name:(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
Formula:C24 H30 N6 O6 S2
SMILES:O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4
InChi:InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
Definition date:2010-08-03
Last modified:2011-06-04
Identifier:(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
789
789
Name:3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
Formula:C15 H9 Br O3
SMILES:BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
InChi:InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
Definition date:2005-04-13
Last modified:2011-06-04
Identifier:3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one

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數據於2024-09-11公開中

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