| 4EK | Name: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine | Formula: | C21 H18 F N5 | SMILES: | c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F | InChi: | InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1 | Definition date: | 2015-03-10 | Last modified: | 2015-05-29 | Release date: | 2015-06-03 | Identifier: | 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine |
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| 4F6 | Name: | 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile | Formula: | C23 H18 F N5 O | SMILES: | c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F | InChi: | InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1 | Definition date: | 2015-03-16 | Last modified: | 2015-05-29 | Release date: | 2015-06-03 | Identifier: | 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile |
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| 4L4 | Name: | Hygromycin A | Formula: | C23 H29 N O12 | SMILES: | CC(=O)C1OC(C(C1O)O)Oc2c(cc(cc2)[C@H]=C(C(NC4C(C3OCOC3C(O)C4O)O)=O)C)O | InChi: | InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14-,15+,16+,17+,18+,19-,20-,21+,23-/m1/s1 | Definition date: | 2015-04-06 | Last modified: | 2015-05-29 | Release date: | 2015-06-03 | Identifier: | (2E)-3-{4-[(6-deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aR,4S,5R,6R,7S,7aS)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]prop-2-enamide |
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| GWX | Name: | (2S)-6-AMINO-2-[[(1R)-1-(CYCLOHEXYLMETHYL)-2-OXO-2-[[(2S)-1,7,7-TRIMETHYLNORBORNAN-2-YL]AMINO]ETHYL]ARBAMOYLAMINO]HEXANOIC ACID | Formula: | C26 H46 N4 O4 | SMILES: | CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)NC(=O)N[CH](CCCCN)C(O)=O | InChi: | InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-,19+,20-,21+,26+/m1/s1 | Definition date: | 2015-03-27 | Last modified: | 2015-05-29 | Release date: | 2015-06-03 | Identifier: | (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-oxidanylidene-1-[[(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid |
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| TI9 | Name: | 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine | Formula: | C11 H12 N2 | SMILES: | C1CCNC1C#Cc2cnccc2 | InChi: | InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m0/s1 | Definition date: | 2015-05-13 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine |
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| 0RW | Name: | 3-methyl-2H-indazole | Formula: | C8 H8 N2 | SMILES: | n1c2ccccc2c(n1)C | InChi: | InChI=1S/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10) | Definition date: | 2012-05-10 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 3-methyl-2H-indazole |
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| 1WA | Name: | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium | Formula: | C10 H16 N5 O7 P | SMILES: | O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O | InChi: | InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1 | Definition date: | 2013-06-28 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium |
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| 3C9 | Name: | 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea | Formula: | C16 H24 N6 O3 S | SMILES: | O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C | InChi: | InChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1 | Definition date: | 2014-07-26 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea |
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| 7DW | Name: | 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide | Formula: | C41 H72 F N O9 | SMILES: | Fc1ccc(cc1)CCCCCCCCCCC(=O)NC(COC2OC(C(O)C(O)C2O)CO)C(O)C(O)CCCCCCCCCCCCCC | InChi: | InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1 | Definition date: | 2015-02-13 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide |
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| A8V | Name: | (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol | Formula: | C16 H24 O3 | SMILES: | OC(CCO)c2cc(OCC1CCCCC1)ccc2 | InChi: | InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1 | Definition date: | 2015-04-27 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol |
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| A9V | Name: | (1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol | Formula: | C16 H24 O3 | SMILES: | OC(c1cccc(c1)OCC2CCCCC2)CCO | InChi: | InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m1/s1 | Definition date: | 2015-04-27 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | (1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol |
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| A5V | Name: | (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol | Formula: | C16 H25 N O2 | SMILES: | O(c1cc(ccc1)C(O)CCN)CC2CCCCC2 | InChi: | InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1 | Definition date: | 2015-01-07 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol |
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| CQ8 | Name: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide | Formula: | C18 H21 Cl N4 O2 | SMILES: | CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl | InChi: | InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23) | Definition date: | 2015-04-10 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide |
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| 49Y | Name: | (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide | Formula: | C46 H87 N O9 | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCC=C/CCCCC2CC2CCCCCCCCCC | InChi: | InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36-,37-,38+,39+,40-,42+,43+,44+,45-,46+/m1/s1 | Definition date: | 2015-02-18 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | (4Z)-9-[(1R,2R)-2-decylcyclopropyl]-N-[(2S,3S,4S)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]non-4-enamide |
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| 4CE | Name: | (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide | Formula: | C30 H28 Cl2 N10 O4 | SMILES: | c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl | InChi: | InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1 | Definition date: | 2015-02-27 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide |
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| 4D5 | Name: | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate | Formula: | C28 H27 Cl2 N9 O5 | SMILES: | c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O | InChi: | InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1 | Definition date: | 2015-03-03 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate |
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| 4ED | Name: | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole | Formula: | C16 H14 N2 S | SMILES: | c1ccncc1C=Cc3nc2cc(C)c(cc2s3)C | InChi: | InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+ | Definition date: | 2015-03-06 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole |
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| 4GR | Name: | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate | Formula: | C29 H24 Cl2 N8 O3 | SMILES: | C(=O)(C=Cc1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c(Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5 | InChi: | InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1 | Definition date: | 2015-03-18 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
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| 4L5 | Name: | 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide | Formula: | C17 H19 N5 O2 | SMILES: | c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3 | InChi: | InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21) | Definition date: | 2015-04-07 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide |
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| JPL | Name: | 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol | Formula: | C19 H20 Cl2 O2 | SMILES: | c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3 | InChi: | InChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2 | Definition date: | 2008-12-30 | Last modified: | 2015-05-19 | Identifier: | 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol |
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| SI6 | Name: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | Formula: | C16 H16 F2 N4 O S | SMILES: | Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N | InChi: | InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1 | Definition date: | 2015-01-26 | Last modified: | 2015-05-15 | Release date: | 2015-05-20 | Identifier: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
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| 3X8 | Name: | biphenyl-4-yl alpha-D-mannopyranoside | Formula: | C18 H20 O6 | SMILES: | O(c2ccc(c1ccccc1)cc2)C3OC(C(O)C(O)C3O)CO | InChi: | InChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-22H,10H2/t14-,15-,16+,17+,18+/m1/s1 | Definition date: | 2014-12-04 | Last modified: | 2015-05-15 | Release date: | 2015-05-20 | Identifier: | biphenyl-4-yl alpha-D-mannopyranoside |
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| 3XJ | Name: | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid | Formula: | C20 H20 Cl N O9 | SMILES: | O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3 | InChi: | InChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1 | Definition date: | 2014-12-06 | Last modified: | 2015-05-15 | Release date: | 2015-05-20 | Identifier: | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid |
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| 3XN | Name: | 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside | Formula: | C20 H20 N2 O8 | SMILES: | [O-][N+](=O)c1cc2c(cc1)n(cc2)c4ccc(OC3OC(C(O)C(O)C3O)CO)cc4 | InChi: | InChI=1S/C20H20N2O8/c23-10-16-17(24)18(25)19(26)20(30-16)29-14-4-1-12(2-5-14)21-8-7-11-9-13(22(27)28)3-6-15(11)21/h1-9,16-20,23-26H,10H2/t16-,17-,18+,19+,20+/m1/s1 | Definition date: | 2014-12-06 | Last modified: | 2015-05-15 | Release date: | 2015-05-20 | Identifier: | 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside |
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| 3XO | Name: | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside | Formula: | C21 H26 Cl N3 O8 | SMILES: | O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4 | InChi: | InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1 | Definition date: | 2014-12-06 | Last modified: | 2015-05-15 | Release date: | 2015-05-20 | Identifier: | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside |
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