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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
TEP
TEP
Name:THEOPHYLLINE
Formula:C7 H8 N4 O2
SMILES:O=C2N(c1ncnc1C(=O)N2C)C
InChi:InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
PC8
PC8
Name:1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:C24 H49 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC
InChi:InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1
Definition date:2004-07-27
Last modified:2011-06-04
Identifier:(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide
UN5
UN5
Name:{3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID
Formula:C20 H24 N4 O8 S2
SMILES:O=S(=O)(O)Nc1cccc(c1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
InChi:InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
Definition date:2005-12-01
Last modified:2011-06-04
Identifier:(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid
UN7
UN7
Name:3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
Formula:C21 H23 N3 O7 S
SMILES:O=C(O)c1cc(ccc1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
InChi:InChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1
Definition date:2005-12-02
Last modified:2011-06-04
Identifier:3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid
UN9
UN9
Name:N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Formula:C12 H9 Cl N2 O4
SMILES:O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
InChi:InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
Definition date:2006-06-15
Last modified:2011-06-04
Identifier:N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine
XBJ
XBJ
Name:4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
Formula:C23 H27 F N4 O4
SMILES:Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4
InChi:InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1
Definition date:2010-04-12
Last modified:2011-06-04
Identifier:4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol
PCF
PCF
Name:1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE
Formula:C40 H80 N O8 P
SMILES:O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
Definition date:2002-09-09
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
PR4
PR4
Name:1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline
Formula:C8 H13 N O5
SMILES:O=C(O)C(O)CN1C(C(=O)O)CCC1
InChi:InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1
Definition date:2010-04-02
Last modified:2011-06-04
Identifier:1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline
TF2
TF2
Name:(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
Formula:C19 H21 F3 N2 O4 S
SMILES:O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C
InChi:InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
Definition date:2005-06-08
Last modified:2011-06-04
Identifier:(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PR7
PR7
Name:1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline
Formula:C8 H13 N O5
SMILES:O=C(O)C(O)CN1C(C(=O)O)CCC1
InChi:InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
Definition date:2010-06-07
Last modified:2011-06-04
Identifier:1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline
WV7
WV7
Name:2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
Formula:C11 H10 F3 N O2
SMILES:FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2
InChi:InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
Definition date:2010-10-05
Last modified:2011-06-04
Identifier:2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
TF7
TF7
Name:(3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine
Formula:C7 H14 N4 O4 S
SMILES:O=C(O)C(N)C(S(O)O)(Cn1nncc1)C
InChi:InChI=1S/C7H14N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5,14-16H,4,8H2,1H3,(H,12,13)/t5-,7-/m0/s1
Definition date:2011-02-17
Last modified:2011-06-04
Identifier:(3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine
UNN
UNN
Name:(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE
Formula:C23 H19 F2 N3
SMILES:Fc4cc1c(ncnc1NC(C)C(c2ccccc2)c3ccccc3)cc4F
InChi:InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine
XC2
XC2
Name:(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
Formula:C27 H28 N2 O4 S
SMILES:O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6
InChi:InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1
Definition date:2006-10-12
Last modified:2011-06-04
Identifier:(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
TFP
TFP
Name:10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE
Formula:C21 H24 F3 N3 S
SMILES:FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
InChi:InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine
OLP
OLP
Name:2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
Formula:C16 H19 Cl N6 O
SMILES:Clc3cccc(/N=C2N=C(Nc1c2ncn1C(C)C)NCCO)c3
InChi:InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
Definition date:2006-05-15
Last modified:2011-06-04
Identifier:2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol
XCG
XCG
Name:2-(2-BENZOFURANYL)-2-IMIDAZOLINE
Formula:C11 H8 N2 O
SMILES:n1ccnc1c3oc2ccccc2c3
InChi:InChI=1S/C11H8N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-7H,(H,12,13)
Definition date:2010-04-23
Last modified:2011-06-04
Identifier:2-(1-benzofuran-2-yl)-1H-imidazole
YBH
YBH
Name:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
Formula:C29 H28 N4 O6 S
SMILES:O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
Definition date:2004-01-09
Last modified:2011-06-04
Identifier:(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
S79
S79
Name:6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C20 H16 N6 O
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
InChi:InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
Definition date:2007-08-23
Last modified:2011-06-04
Identifier:6-amino-2-[(naphthalen-1-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
T16
T16
Name:BOROLOG2
Formula:C23 H32 B Br2 N3 O6
SMILES:O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide
T18
T18
Name:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
Formula:C25 H19 F2 N3 O6 S2
SMILES:Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O
InChi:InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3
Definition date:2009-02-26
Last modified:2011-06-04
Identifier:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
NPH
NPH
Name:CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
Formula:C17 H16 N4 O3 S
SMILES:O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23
InChi:InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:S-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]-L-cysteine
ZES
ZES
Name:[3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
Formula:C17 H11 Br Cl F N2 O4
SMILES:Brc1ccc(c(F)c1)CN3C(=O)c2c(cc(Cl)cc2)N(C3=O)CC(=O)O
InChi:InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
Definition date:2001-04-11
Last modified:2011-06-04
Identifier:[3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetic acid
PDQ
PDQ
Name:3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione
Formula:C18 H24 F N5 O2
SMILES:O=C2c1cc(F)c(c(c1N(C(=O)N2N)C3CC3)C)N4CCC(C(N)C)C4
InChi:InChI=1S/C18H24FN5O2/c1-9-15-13(17(25)24(21)18(26)23(15)12-3-4-12)7-14(19)16(9)22-6-5-11(8-22)10(2)20/h7,10-12H,3-6,8,20-21H2,1-2H3/t10-,11+/m0/s1
Definition date:2010-03-01
Last modified:2011-06-04
Identifier:3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione

223532

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