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C1H
C1H
Name:4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
Formula:C13 H15 N5 O9 S3
SMILES:O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N
InChi:InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
Definition date:2010-07-05
Last modified:2011-06-17
Identifier:4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
GIX
GIX
Name:PROTOPORPHYRIN IX CONTAINING GA
Formula:C34 H32 Ga N4 O4
SMILES:CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
InChi:InChI=1S/C34H34N4O4.Ga/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:2011-03-07
Last modified:2011-06-07
J28
J28
Name:5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
Formula:C15 H17 N3 O4 S
SMILES:O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C
InChi:InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+
Definition date:2011-01-05
Last modified:2011-06-04
Identifier:5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
HDA
HDA
Name:HADACIDIN
Formula:C3 H5 N O4
SMILES:O=C(O)CN(O)C=O
InChi:InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-formyl-N-hydroxyglycine
HDE
HDE
Name:CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
Formula:C34 H38 Fe N4 O5
SMILES:O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C
InChi:InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23
Definition date:2010-10-20
Last modified:2011-06-04
Identifier:{3-[(2R,5'S)-10',15'-diethyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,13,15,18]octaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron
SIR
SIR
Name:COBALT SIROHYDROCHLORIN
Formula:C42 H44 Co N4 O16
SMILES:O=C(O)CC5(C(=C3C=C1C(=C(c8n1[Co+2]47n2c(c(c(c2cc6n7C(=CC5N34)C(CCC(=O)O)C6(CC(=O)O)C)CC(=O)O)CCC(=O)O)c8)CCC(=O)O)CC(=O)O)CCC(=O)O)C
InChi:InChI=1S/C42H44N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29
Definition date:2010-11-04
Last modified:2011-06-04
Identifier:{3,3',3'',3'''-[(8S,9S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,9,12,13,22,24-hexahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}cobalt(2+)
ZYO
ZYO
Name:(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
Formula:C22 H24 Cl F N6 O5 S
SMILES:O=S5(=O)N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)Cc4ccc(F)c(Cl)c4)CCN5C
InChi:InChI=1S/C22H24ClFN6O5S/c1-4-27-10-12(2)30-17-16(19(31)18(30)22(27)33)21(32)28(11-13-5-6-15(24)14(23)9-13)25-20(17)29-8-7-26(3)36(29,34)35/h5-6,9,12,31H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
Definition date:2010-10-04
Last modified:2011-06-04
Identifier:(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
ZYP
ZYP
Name:5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
Formula:C20 H19 F N4 O4 S
SMILES:O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3ncccc23)CCCC4
InChi:InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
Definition date:2010-10-04
Last modified:2011-06-04
Identifier:5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
ZZP
ZZP
Name:N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
Formula:C22 H19 F N4 O4 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3N=C2/C=C(OC)C=C(OC)C2
InChi:InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-11,13H,12H2,1-2H3,(H,26,27)/b24-15+
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:N-(3-{[(1Z)-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]amino}quinoxalin-2-yl)-4-fluorobenzenesulfonamide
NA
NA
Name:SODIUM ION
Formula:Na
SMILES:[Na+]
InChi:InChI=1S/Na/q+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:sodium
NAS
NAS
Name:2-NAPHTHALENESULFONIC ACID
Formula:C10 H8 O3 S
SMILES:O=S(=O)(O)c2ccc1c(cccc1)c2
InChi:InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:naphthalene-2-sulfonic acid
XEZ
XEZ
Name:6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
Formula:C12 H9 N7
SMILES:n2c3n(c(c1nncc1)c2)cc(nc3)c4cnnc4
InChi:InChI=1S/C12H9N7/c1-2-15-18-9(1)11-5-14-12-6-13-10(7-19(11)12)8-3-16-17-4-8/h1-7H,(H,15,18)(H,16,17)
Definition date:2010-05-19
Last modified:2011-06-04
Identifier:3-(1H-pyrazol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
MHZ
MHZ
Name:5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
Formula:C14 H24 N8 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCCNN)C)N
InChi:InChI=1S/C14H24N8O3/c1-21(4-2-3-20-16)5-8-10(23)11(24)14(25-8)22-7-19-9-12(15)17-6-18-13(9)22/h6-8,10-11,14,20,23-24H,2-5,16H2,1H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
Definition date:2001-03-13
Last modified:2011-06-04
Identifier:5'-deoxy-5'-[(3-hydrazinopropyl)(methyl)amino]adenosine
SPI
SPI
Name:N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
Formula:C20 H23 N3 O7 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CN(C(=O)OCc2ccccc2)CC3
InChi:InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
Definition date:1999-10-27
Last modified:2011-06-04
Identifier:benzyl (3R)-3-(hydroxycarbamoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate
PUB
PUB
Name:PHYCOUROBILIN
Formula:C33 H42 N4 O6
SMILES:CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid
VMS
VMS
Name:5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
Formula:C15 H23 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
InChi:InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,10-,11-,15-/m1/s1
Definition date:2004-06-09
Last modified:2011-06-04
Identifier:5'-O-(L-valylsulfamoyl)adenosine
MM3
MM3
Name:N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
Formula:C15 H22 N2 O5 S2
SMILES:O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
InChi:InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
Definition date:1999-10-11
Last modified:2011-06-04
Identifier:(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
YLY
YLY
Name:(2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE
Formula:C22 H35 N8 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4C
InChi:InChI=1S/C22H35N8O9P/c1-11-5-7-25-14(11)20(33)26-6-3-2-4-12(23)22(34)39-40(35,36)37-8-13-16(31)17(32)21(38-13)30-10-29-15-18(24)27-9-28-19(15)30/h9-14,16-17,21,25,31-32H,2-8,23H2,1H3,(H,26,33)(H,35,36)(H2,24,27,28)/t11-,12-,13+,14+,16+,17-,21-/m1/s1
Definition date:2007-06-08
Last modified:2011-06-04
Identifier:(2R)-2-amino-6-({[(2S,3R)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name)
MMM
MMM
Name:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
Formula:C12 H17 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
InChi:InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
Definition date:2007-07-25
Last modified:2011-06-04
Identifier:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine
K84
K84
Name:(9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
Formula:C25 H37 N3 O2
SMILES:O=C(c1nnc(o1)c2ncccc2)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
Definition date:2009-10-20
Last modified:2011-06-04
Identifier:(9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one
HQP
HQP
Name:4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE
Formula:C21 H17 N7
SMILES:N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
InChi:InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15-
Definition date:2006-11-16
Last modified:2011-06-04
Identifier:(1R,4Z)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-diene-1-carbonitrile
S27
S27
Name:N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
Formula:C20 H27 N2 O3 P
SMILES:O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
InChi:InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N~2~-benzyl-N-hydroxy-N~2~-[(R)-methyl(phenyl)phosphoryl]-D-leucinamide
IOM
IOM
Name:(DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
Formula:C4 H11 N3 O2
SMILES:O=C(O)CN(C)C(N)N
InChi:InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
Definition date:2002-10-17
Last modified:2011-06-04
Identifier:N-(diaminomethyl)-N-methylglycine
L85
L85
Name:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
Formula:C12 H10 N2 O4 S
SMILES:O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2
InChi:InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+
Definition date:2011-01-10
Last modified:2011-06-04
Identifier:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
RRC
RRC
Name:R-ROSCOVITINE
Formula:C19 H26 N6 O
SMILES:n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
InChi:InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Definition date:2003-09-09
Last modified:2011-06-04
Identifier:(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol

221051

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