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0YF

0YF
Name:	3-(biphenyl-4-yl)propanoic acid
Formula:	C15 H14 O2
SMILES:	O=C(O)CCc1ccc(cc1)c2ccccc2
InChi:	InChI=1S/C15H14O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17)
Definition date:	2012-09-13
Last modified:	2012-09-13
Identifier:	3-(biphenyl-4-yl)propanoic acid

99P

99P
Name:	D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide
Formula:	C20 H24 N4 O2
SMILES:	O=C(NCc1cccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H24N4O2/c21-17(12-15-6-2-1-3-7-15)20(26)24-11-5-9-18(24)19(25)23-14-16-8-4-10-22-13-16/h1-4,6-8,10,13,17-18H,5,9,11-12,14,21H2,(H,23,25)/t17-,18+/m1/s1
Definition date:	2010-10-19
Last modified:	2012-09-12
Identifier:	D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide

TO2

TO2
Name:	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Formula:	C18 H22 O6
SMILES:	O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C
InChi:	InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1
Definition date:	2011-08-04
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

0P4

0P4
Name:	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
Formula:	C17 H18 Cl2 N4
SMILES:	Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3
InChi:	InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
Definition date:	2012-04-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine

L44

L44
Name:	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate
Formula:	C39 H76 O5
SMILES:	O=C(OC(CO)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
Definition date:	2012-04-11
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate

0VS

0VS
Name:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
Formula:	C21 H23 N3 O8 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
InChi:	InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
Definition date:	2012-07-13
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine

0SF

0SF
Name:	(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol
Formula:	C24 H21 Cl F7 N3 O3
SMILES:	FC(F)C(F)(F)Oc1cccc(c1)CN(c3nc(Oc2cc(c(Cl)cc2)CC)ccn3)CC(O)C(F)(F)F
InChi:	InChI=1S/C24H21ClF7N3O3/c1-2-15-11-16(6-7-18(15)25)37-20-8-9-33-22(34-20)35(13-19(36)23(28,29)30)12-14-4-3-5-17(10-14)38-24(31,32)21(26)27/h3-11,19,21,36H,2,12-13H2,1H3/t19-/m1/s1
Definition date:	2012-05-21
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol

04F

04F
Name:	(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C7 H14 N2 O5 S
SMILES:	O=C1NCCC1CC(N)C(O)S(=O)(=O)O
InChi:	InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7?/m0/s1
Definition date:	2012-06-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

XPM

XPM
Name:	tetradecylpropanedioic acid
Formula:	C17 H32 O4
SMILES:	O=C(O)C(C(=O)O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(18)19)17(20)21/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
Definition date:	2011-10-05
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	tetradecylpropanedioic acid

D1Q

D1Q
Name:	4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
Formula:	C26 H27 Cl N4 O4 S
SMILES:	Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
InChi:	InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
Definition date:	2011-09-27
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid

1TS

1TS
Name:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
Formula:	C32 H34 Cl N7 O6 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4
InChi:	InChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1
Definition date:	2011-12-08
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

LNH

LNH
Name:	3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid
Formula:	C23 H21 N7 O3
SMILES:	O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5
InChi:	InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33)
Definition date:	2011-10-12
Last modified:	2012-08-17
Identifier:	3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid

3PT

3PT
Name:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
Formula:	C17 H33 O19 P3
SMILES:	O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCC
InChi:	InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14+,15+,16+,17+/m1/s1
Definition date:	2012-07-10
Last modified:	2012-08-17
Identifier:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate

0V5

0V5
Name:	(2R)-2-(phosphonooxy)propanoic acid
Formula:	C3 H7 O6 P
SMILES:	O=P(OC(C(=O)O)C)(O)O
InChi:	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
Definition date:	2012-06-29
Last modified:	2012-08-17
Identifier:	(2R)-2-(phosphonooxy)propanoic acid

0WR

0WR
Name:	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
Formula:	C28 H39 N9 O2
SMILES:	n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C
InChi:	InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3
Definition date:	2012-07-31
Last modified:	2012-08-17
Identifier:	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol

070

070
Name:	(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
Formula:	C18 H21 N O2
SMILES:	OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
InChi:	InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	2-amino-4,5-anhydro-1,2,6-trideoxy-1,6-diphenyl-D-galactitol

076

076
Name:	(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
Formula:	C31 H36 N2 O5
SMILES:	O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
InChi:	InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol

G84

G84
Name:	O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C43 H54 N4 O8
SMILES:	O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(=O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)C(OC(C)(C)C)C
InChi:	InChI=1S/C43H54N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-19,27,29-30,35-36,38H,6,20-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t27-,29+,30-,36+,38+/m1/s1
Definition date:	2011-07-25
Last modified:	2012-08-03
Identifier:	O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide

G85

G85
Name:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C35 H48 N4 O8
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
InChi:	InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1
Definition date:	2011-07-25
Last modified:	2012-08-03
Identifier:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide

G86

G86
Name:	N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C33 H52 N4 O8
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C
InChi:	InChI=1S/C33H52N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-14,21,23-25,27H,9,15-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t21-,23+,24-,25+,27+/m1/s1
Definition date:	2011-07-25
Last modified:	2012-08-03
Identifier:	N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide

Q18

Q18
Name:	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
Formula:	C24 H24 N2 O3
SMILES:	O=C1c4ccc(O)c(c4O/C1=Cc3c2ccccc2nc3)CN5CCCCCC5
InChi:	InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-
Definition date:	2011-12-01
Last modified:	2012-08-03
Identifier:	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one

UBY

UBY
Name:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine
Formula:	C18 H28 N3 O7 P
SMILES:	O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C
InChi:	InChI=1S/C18H28N3O7P/c1-12(2)9-15(16(22)20-13(3)17(23)24)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
Definition date:	2011-08-03
Last modified:	2012-07-27
Identifier:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine

0RA

0RA
Name:	3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
Formula:	C16 H14 N2 O2
SMILES:	O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3
InChi:	InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)
Definition date:	2012-04-27
Last modified:	2012-07-27
Identifier:	3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid

0TE

0TE
Name:	chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
Formula:	C13 H11 Cl Cu N4 S2
SMILES:	Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
InChi:	InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11
Definition date:	2012-06-06
Last modified:	2012-07-27
Identifier:	chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

M73

M73
Name:	methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
Formula:	C28 H40 N2 O8 S
SMILES:	O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2
InChi:	InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1
Definition date:	2012-02-03
Last modified:	2012-07-27
Identifier:	methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate

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數據於2024-07-10公開中

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