 | | DEB | | Name: | 6-DEOXYERYTHRONOLIDE B | | Formula: | C21 H38 O6 | | SMILES: | O=C1OC(C(C(O)C(C(=O)C(CC(C)C(O)C(C)C(O)C1C)C)C)C)CC | | InChi: | InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione |
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 | | DEH | | Name: | 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium | | Formula: | C19 H18 N O4 | | SMILES: | Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC | | InChi: | InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1 | | Definition date: | 2009-04-09 | | Last modified: | 2011-06-04 | | Identifier: | 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium |
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 | | DI2 | | Name: | AC-(D)PHE-PRO-BOROLYS-OH | | Formula: | C21 H33 B N4 O5 | | SMILES: | O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-acetyl-D-phenylalanyl-N-[(1R)-5-amino-1-(dihydroxyboranyl)pentyl]-L-prolinamide |
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 | | DI3 | | Name: | AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH | | Formula: | C22 H34 B N5 O5 | | SMILES: | O=C(NC(B(O)O)CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-acetyl-D-phenylalanyl-N-[(1R,6Z)-6-amino-1-(dihydroxyboranyl)-6-iminohexyl]-L-prolinamide |
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 | | DI4 | | Name: | AC-(D)PHE-PRO-BOROHOMOLYS-OH | | Formula: | C22 H35 B N4 O5 | | SMILES: | O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-acetyl-D-phenylalanyl-N-[(1R)-6-amino-1-(dihydroxyboranyl)hexyl]-L-prolinamide |
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 | | DI5 | | Name: | AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH | | Formula: | C20 H31 B N4 O5 | | SMILES: | O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-acetyl-D-phenylalanyl-N-[(1R)-4-amino-1-(dihydroxyboranyl)butyl]-L-prolinamide |
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 | | AUR | | Name: | AUROVERTIN B | | Formula: | C25 H32 O8 | | SMILES: | O=C1OC(=C(C(OC)=C1)C)C=CC=CC=CC3OC2(C(OC(=O)C)C(OC2CC)(C3O)C)C | | InChi: | InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S)-4-O-acetyl-1,5:3,6-dianhydro-7,8-dideoxy-1-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-3,5-dimethyl-D-glycero-L-talo-octitol |
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 | | B18 | | Name: | (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE | | Formula: | C21 H24 N6 O3 S | | SMILES: | O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C | | InChi: | InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1 | | Definition date: | 2007-06-19 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide |
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 | | B19 | | Name: | N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE | | Formula: | C12 H22 N2 O7 S | | SMILES: | O=S(=O)(N)NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C | | InChi: | InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1 | | Definition date: | 2006-05-19 | | Last modified: | 2011-06-04 | | Identifier: | N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name) |
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 | | B2D | | Name: | 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine | | Formula: | C21 H17 N7 O | | SMILES: | n1nc4ccc(nn4c1CNc2c3ncc(OC)cc3ncc2)c5ccccc5 | | InChi: | InChI=1S/C21H17N7O/c1-29-15-11-18-21(24-12-15)17(9-10-22-18)23-13-20-26-25-19-8-7-16(27-28(19)20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23) | | Definition date: | 2009-07-09 | | Last modified: | 2011-06-04 | | Identifier: | 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine |
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 | | B5P | | Name: | N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | | Formula: | C19 H22 N6 O6 S2 | | SMILES: | O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C | | InChi: | InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23) | | Definition date: | 2009-05-06 | | Last modified: | 2011-06-04 | | Identifier: | N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | IX6 | | Name: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide | | Formula: | C30 H32 F N3 O6 S | | SMILES: | Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C | | InChi: | InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1 | | Definition date: | 2009-06-01 | | Last modified: | 2011-06-04 | | Identifier: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
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 | | IZZ | | Name: | (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol | | Formula: | C17 H21 N5 O | | SMILES: | n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3 | | InChi: | InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1 | | Definition date: | 2008-11-04 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol |
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 | | J1Z | | Name: | thieno[3,2-b]thiophene | | Formula: | C6 H4 S2 | | SMILES: | s1ccc2sccc12 | | InChi: | InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H | | Definition date: | 2009-06-16 | | Last modified: | 2011-06-04 | | Identifier: | thieno[3,2-b]thiophene |
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 | | JKZ | | Name: | 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one | | Formula: | C9 H8 F3 N O | | SMILES: | FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2 | | InChi: | InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14) | | Definition date: | 2010-06-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one |
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 | | MB0 | | Name: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile | | Formula: | C18 H18 Cl2 N4 O | | SMILES: | N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3 | | InChi: | InChI=1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1/f/h22H | | Definition date: | 2008-05-01 | | Last modified: | 2009-08-04 | | Identifier: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile |
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 | | CB5 | | Name: | COBALT BIS(1,2-DICARBOLLIDE) | | Formula: | C4 H22 B18 Co | | SMILES: | [Co]|1|2|3|4|5|6|7|8([BH]9%10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%24%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30%31[BH]%32%33%34%35 | | InChi: | InChI=1S/2C2H11B9.Co/c3-1-2-4-6(3)9(3)5(1)7(1,2)8(2,4)10(4,6,9)11(5,7,8)9 | | Definition date: | 2005-06-14 | | Last modified: | 2009-08-02 |
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 | | B1F | | Name: | PHENYLALANINE BORONIC ACID | | Formula: | C8 H12 B N O2 | | SMILES: | OB(O)C(N)Cc1ccccc1 | | InChi: | InChI=1/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2009-01-07 | | Identifier: | [(1R)-1-amino-2-phenylethyl]boronic acid |
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 | | NEV | | Name: | NEVIRAPINE | | Formula: | C15 H14 N4 O | | SMILES: | O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C | | InChi: | InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one |
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 | | NFB | | Name: | NI-FE ACTIVE CENTER B-FORM | | Formula: | C3 H2 Fe N Ni O3 | | SMILES: | [Ni]O[Fe](C=O)(C=O)C#N | | InChi: | InChI=1/CN.2CHO.Fe.Ni.O/c3*1-2 | | Definition date: | 2004-12-17 | | Last modified: | 2008-10-14 | | Identifier: | (cyano-dimethanoyl-ferrio)oxynickel |
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 | | STO | | Name: | STAUROSPORINE | | Formula: | C28 H26 N4 O3 | | SMILES: | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C | | InChi: | InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
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 | | NIV | | Name: | NEVIRAPINE | | Formula: | C15 H14 N4 O | | SMILES: | O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C | | InChi: | InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one |
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 | | UIC | | Name: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S,2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE | | Formula: | C29 H40 N2 O7 S | | SMILES: | O=S(=O)(c1ccc(cc1)CO)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2)C3)Cc4ccccc4 | | InChi: | InChI=1/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1/f/h30H | | Definition date: | 2006-05-23 | | Last modified: | 2008-10-14 | | Identifier: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate |
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 | | MHM | | Name: | [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON | | Formula: | C34 H32 Fe N4 O4 | | SMILES: | O=C(O)CCC=1C7=[N+]4C(C=1C)=Cc5c(C=C)c(c6C=C8[N+]3=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C=C)C)C | | InChi: | InChI=1/C34H34N4O4.Fe/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 | | Synonyms: | MESOHEME | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | 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-)]iron(2+) |
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