 | | VGJ | | Name: | (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid | | Formula: | C20 H40 O2 | | SMILES: | O=C(O)CC(CCCC(C)CCCC(C)CCCC(C)C)C | | InChi: | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1 | | Definition date: | 2009-06-30 | | Last modified: | 2011-06-04 | | Identifier: | (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid |
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 | | NB1 | | Name: | (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL | | Formula: | C10 H17 N O4 S | | SMILES: | N1=C(SC2OC(C(O)C(O)C12)CO)CCC | | InChi: | InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1 | | Definition date: | 2006-08-31 | | Last modified: | 2011-06-04 | | Identifier: | (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
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 | | RSD | | Name: | RESPINOMYCIN D | | Formula: | C51 H75 N2 O22 | | SMILES: | [O-][N+](=O)C2(C)CC(OC(C)C2OC1OC(C)C(O)C(O)(C)C1OC)OC5C(C(O)C4OC3=C6C(=O)C9=C(C(=O)C6C=CC3C5(O4)C)CC8=C(C(OC7OC(C)C(O)C(O)(C)C7OC)C(OC)C(O)(C)C8)C9O)[NH+](C)C | | InChi: | InChI=1S/C51H74N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-15,19-21,23,25-26,30,32,34,36-46,55,57-62H,16-18H2,1-13H3/p+1/t19-,20-,21+,23+,25-,26-,30-,32+,34-,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51+/m0/s1 | | Definition date: | 2002-11-08 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S,4S,5S,6R,6aS,8aR,12S,13S,14R,15R)-14-[(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)oxy]-3,12,15-trihydroxy-13-methoxy-N,N,6,12-tetramethyl-9,16-dioxo-5-{[2,3,6-trideoxy-4-O-(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)-3-methyl-3-nitro-beta-D-ribo-hexopyranosyl]oxy}-3,4,5,6,6a,8a,9,10,11,12,13,14,15,16-tetradecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium |
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 | | LOI | | Name: | 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide | | Formula: | C15 H16 N6 O S2 | | SMILES: | O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3NC | | InChi: | InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22) | | Definition date: | 2009-03-23 | | Last modified: | 2011-06-04 | | Identifier: | 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide |
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 | | J88 | | Name: | (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime | | Formula: | C23 H17 F N2 O4 | | SMILES: | O=C3C(=NO)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4 | | InChi: | InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21- | | Definition date: | 2009-02-16 | | Last modified: | 2011-06-04 | | Identifier: | (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime |
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 | | UM3 | | Name: | 2'-DEOXYURIDINE 3'-MONOPHOSPHATE | | Formula: | C9 H13 N2 O8 P | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2)CO | | InChi: | InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-3'-uridylic acid |
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 | | BYS | | Name: | 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID | | Formula: | C19 H18 O6 | | SMILES: | O=C(O)C(Cc1ccccc1)C(C(=O)O)Cc2ccc3OCOc3c2 | | InChi: | InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1 | | Definition date: | 2001-07-06 | | Last modified: | 2011-06-04 | | Identifier: | (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid |
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 | | RSF | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol | | Formula: | C6 H10 O3 | | SMILES: | OC1COC2OCCC12 | | InChi: | InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m0/s1 | | Definition date: | 2008-10-16 | | Last modified: | 2011-06-04 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol |
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 | | ARP | | Name: | 9-HYDROXYPROPYLADENINE, R-ISOMER | | Formula: | C8 H11 N5 O | | SMILES: | n1c(c2ncn(c2nc1)CC(O)C)N | | InChi: | InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1 | | Definition date: | 2000-05-24 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol |
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 | | LOM | | Name: | THIAZOLE | | Formula: | C3 H3 N S | | SMILES: | n1ccsc1 | | InChi: | InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1,3-thiazole |
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 | | NB8 | | Name: | 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine | | Formula: | C14 H20 N7 O10 P | | SMILES: | O=C(NO)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C14H20N7O10P/c15-5(1-7(22)20-26)14(25)31-32(27,28)29-2-6-9(23)10(24)13(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,13,23-24,26H,1-2,15H2,(H,20,22)(H,27,28)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1 | | Definition date: | 2010-10-10 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | PS1 | | Name: | 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] | | Formula: | C26 H49 N O10 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC | | InChi: | InChI=1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine |
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 | | U8U | | Name: | 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE | | Formula: | C11 H18 N3 O8 P S | | SMILES: | O=C1NC(=S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C11H18N3O8PS/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,24)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1 | | Definition date: | 2000-05-16 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(methylamino)methyl]-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one |
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 | | RSM | | Name: | (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide | | Formula: | C8 H16 N2 O3 S | | SMILES: | O=C(NC(C(=O)NC)CCS(=O)C)C | | InChi: | InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14+/m0/s1 | | Definition date: | 2009-06-01 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide |
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 | | PS4 | | Name: | N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide | | Formula: | C23 H28 Cl N3 O4 S | | SMILES: | O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3 | | InChi: | InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1 | | Definition date: | 2009-04-15 | | Last modified: | 2011-06-04 | | Identifier: | N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide |
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 | | NBB | | Name: | N-BUTYL-BENZENESULFONAMIDE | | Formula: | C10 H15 N O2 S | | SMILES: | O=S(=O)(NCCCC)c1ccccc1 | | InChi: | InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 | | Definition date: | 2003-10-14 | | Last modified: | 2011-06-04 | | Identifier: | N-butylbenzenesulfonamide |
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 | | RSO | | Name: | R-STYRENE OXIDE | | Formula: | C8 H8 O | | SMILES: | O2C(c1ccccc1)C2 | | InChi: | InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1 | | Definition date: | 2003-08-12 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2-phenyloxirane |
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 | | WBT | | Name: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE | | Formula: | C26 H25 F N4 O2 | | SMILES: | O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5 | | InChi: | InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32) | | Definition date: | 2004-11-05 | | Last modified: | 2011-06-04 | | Identifier: | 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide |
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 | | NBD | | Name: | N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Formula: | C28 H33 N7 O14 P2 | | SMILES: | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(NCc6ccccc6)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C28H33N7O14P2/c29-24(40)16-7-4-8-34(10-16)27-22(38)20(36)17(47-27)11-45-50(41,42)49-51(43,44)46-12-18-21(37)23(39)28(48-18)35-14-33-19-25(31-13-32-26(19)35)30-9-15-5-2-1-3-6-15/h1-8,10,13-14,17-18,20-23,27-28,36-39H,9,11-12H2,(H4-,29,30,31,32,40,41,42,43,44)/t17-,18-,20-,21-,22-,23-,27-,28-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate |
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 | | WBU | | Name: | 5-AMINO-1H-PYRIMIDINE-2,4-DIONE | | Formula: | C4 H5 N3 O2 | | SMILES: | O=C1C(N)=CNC(=O)N1 | | InChi: | InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9) | | Definition date: | 2004-11-05 | | Last modified: | 2011-06-04 | | Identifier: | 5-aminopyrimidine-2,4(1H,3H)-dione |
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 | | NBE | | Name: | NITROSOBENZENE | | Formula: | C6 H5 N O | | SMILES: | O=Nc1ccccc1 | | InChi: | InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | nitrosobenzene |
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 | | 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 |
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 | | V12 | | Name: | 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE | | Formula: | C18 H20 N6 O5 | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3 | | InChi: | InChI=1S/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1 | | Definition date: | 2007-06-07 | | Last modified: | 2011-06-04 | | Identifier: | 5'-[(1H-benzimidazol-2-ylacetyl)amino]-5'-deoxycytidine |
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 | | XP4 | | Name: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE | | Formula: | C31 H60 O8 P | | SMILES: | O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC | | InChi: | InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate |
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 | | X9F | | Name: | N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE | | Formula: | C18 H16 N6 O2 S | | SMILES: | O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cnn4)C | | InChi: | InChI=1S/C18H16N6O2S/c1-27(25,26)13-5-2-4-12(10-13)21-18-19-9-8-17(23-18)22-15-6-3-7-16-14(15)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23) | | Definition date: | 2010-03-17 | | Last modified: | 2011-06-04 | | Identifier: | N~4~-1H-indazol-4-yl-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine |
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