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0D3
0D3
Name:N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
Formula:C15 H21 N3 O3 S
SMILES:O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
InChi:InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
Definition date:2008-12-17
Last modified:2011-07-13
Identifier:N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
0DO
0DO
Name:(2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
Formula:C35 H46 N4 O6 S
SMILES:O=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4
InChi:InChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
0ED
0ED
Name:N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
Formula:C33 H47 N5 O7
SMILES:O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3
InChi:InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1
Definition date:2008-11-12
Last modified:2011-07-13
Identifier:N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
0EL
0EL
Name:6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine
Formula:C51 H78 N8 O9
SMILES:O=C(O)C(NC(=O)C(NC(=O)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4
InChi:InChI=1S/C51H76N8O9/c1-33(2)25-37(45(61)55-39(23-15-16-24-52)46(62)58-43(49(65)66)28-36-21-13-8-14-22-36)29-44(60)40(26-34-17-9-6-10-18-34)56-48(64)42(30-38-31-53-32-54-38)57-47(63)41(27-35-19-11-7-12-20-35)59-50(67)68-51(3,4)5/h7-8,11-14,19-22,31-34,37,39-44,60H,6,9-10,15-18,23-30,52H2,1-5H3,(H,53,54)(H,55,61)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,65,66)/p+2/t37-,39+,40+,41+,42+,43?,44+/m1/s1
Definition date:2009-01-12
Last modified:2011-07-13
Identifier:6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine
2K4
2K4
Name:1H-INDAZOL-6-OL
Formula:C7 H6 N2 O
SMILES:n2cc1ccc(O)cc1n2
InChi:InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,10H,(H,8,9)
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:1H-indazol-6-ol
PB
PB
Name:LEAD (II) ION
Formula:Pb
SMILES:Structure should not contain user defined valence
InChi:InChI=1S/Pb/q+2
Definition date:1999-07-08
Last modified:2011-06-07
Identifier:lead(2+)
MNH
MNH
Name:MANGANESE PROTOPORPHYRIN IX
Formula:C34 H32 Mn N4 O4
SMILES:O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
InChi:InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:2005-09-27
Last modified:2011-06-07
Identifier:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(4+)
FDD
FDD
Name:FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
Formula:C32 H32 Fe N4 O4
SMILES:O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChi:InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25
Definition date:2005-09-26
Last modified:2011-06-07
Identifier:[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)
YEN
YEN
Name:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
Formula:C21 H30 N5 O11 P
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(=O)N
InChi:InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1
Definition date:2010-02-03
Last modified:2011-06-04
Identifier:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
STP
STP
Name:2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
Formula:C10 H16 N5 O11 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5?,6?,7?,29-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl]pentofuranosyl}-9H-purin-6-amine
U37
U37
Name:URIDINE 5'-MONOTHIOPHOSPHATE
Formula:C9 H13 N2 O8 P S
SMILES:O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
Definition date:1998-01-07
Last modified:2011-06-04
Identifier:5'-O-thiophosphonouridine
AMT
AMT
Name:2-AMINOTHIAZOLE
Formula:C3 H4 N2 S
SMILES:n1ccsc1N
InChi:InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1,3-thiazol-2-amine
AMW
AMW
Name:ADENOSINE MONOTUNGSTATE
Formula:C10 H14 N5 O7 W
SMILES:O=[W](O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(adenosinato-kappaO~5'~)(dihydroxy)oxotungsten
SWI
SWI
Name:SWINHOLIDE A
Formula:C78 H132 O20
SMILES:O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C)C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C(C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC(CC(OC)C5)C)C)C
InChi:InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23-,46-24+/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
Definition date:2005-03-23
Last modified:2011-06-04
Identifier:(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25R,27Z,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11-{(1S,2S,3R)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-33-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
XLI
XLI
Name:N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
Formula:C27 H52 N4 O5 S
SMILES:O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)C)CC(C)C
InChi:InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1
Definition date:2010-01-04
Last modified:2011-06-04
Identifier:N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
PP9
PP9
Name:PROTOPORPHYRIN IX
Formula:C34 H34 N4 O4
SMILES:O=C(O)CCc5c2nc(cc4nc(cc1c(c(C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(C=C)=C4C)c5C
InChi:InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
PQQ
PQQ
Name:PYRROLOQUINOLINE QUINONE
Formula:C14 H6 N2 O8
SMILES:O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
InChi:InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
OXR
OXR
Name:4-OXORETINOL
Formula:C20 H28 O2
SMILES:O=C1C(=C(C=CC(=CC=CC(=CCO)C)C)C(C)(C)CC1)C
InChi:InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
Definition date:2004-08-27
Last modified:2011-06-04
Identifier:4-oxoretinol
AS
AS
Name:2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
Formula:C10 H14 N5 O5 P S
SMILES:S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-thiophosphonoadenosine
PST
PST
Name:THYMIDINE-5'-THIOPHOSPHATE
Formula:C10 H15 N2 O7 P S
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O
InChi:InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5'-O-thiophosphonothymidine
ATC
ATC
Name:9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE
Formula:C25 H30 N4 O8
SMILES:O=C(Nc3c(O)c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC1Cc2cc3)CN(C)C
InChi:InChI=1S/C25H30N4O8/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31/h5-6,11-12,18,31,33-34,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30)/t11-,12-,18-,25-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
ATQ
ATQ
Name:2-AMINOTHIAZOLINE
Formula:C3 H6 N2 S
SMILES:N1=C(SCC1)N
InChi:InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
Definition date:1999-09-23
Last modified:2011-06-04
Identifier:4,5-dihydro-1,3-thiazol-2-amine
UPS
UPS
Name:2'-deoxy-5'-O-thiophosphonouridine
Formula:C9 H13 N2 O7 P S
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=S)(O)O
InChi:InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
Definition date:2009-02-10
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-thiophosphonouridine
C2S
C2S
Name:CYTIDINE-5'-DITHIOPHOSPHORATE
Formula:C9 H14 N3 O5 P S2
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)S
InChi:InChI=1S/C9H14N3O5PS2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(17-8)4-16-18(15,19)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,19,20)/t5-,6+,8+/m0/s1
Definition date:2001-11-02
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-[(dithiophosphono)]cytidine
NFP
NFP
Name:(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
Formula:C17 H19 N O2 S
SMILES:O=S(=O)(/C=C/C(N)CCc1ccccc1)c2ccccc2
InChi:InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

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