 | | JLO | | Name: | (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal | | Formula: | C18 H21 N O | | SMILES: | c13cc(cc2c1N(CCC2)CCC3)[C@H]=C/C(C)=C/C=O | | InChi: | InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+ | | Definition date: | 2018-01-24 | | Last modified: | 2018-04-20 | | Release date: | 2018-04-25 | | Identifier: | (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal |
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 | | 8V6 | | Name: | (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid | | Formula: | C25 H30 O4 | | SMILES: | Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C | | InChi: | InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1 | | Definition date: | 2017-10-03 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{Z},4~{E})-3-methyl-5-[(1~{S},4~{S})-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
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 | | 8WU | | Name: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one | | Formula: | C22 H22 O5 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O | | InChi: | InChI=1S/C22H22O5/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)17(23)8-5-14-6-9-20(26-4)18(24)13-14/h5-13,24H,1-4H3/b8-5+ | | Definition date: | 2017-10-19 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one |
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 | | RFH | | Name: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate | | Formula: | C43 H58 N4 O13 | | SMILES: | O=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(C=COC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C | | InChi: | InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 | | Definition date: | 2018-01-25 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate |
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 | | EMS | | Name: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid | | Formula: | C14 H20 N5 O7 P | | SMILES: | C=1(NC=C(C(C=1O)=CN=C(/C=C/CNC(=N)N)C(O)=O)COP(O)(O)=O)C | | InChi: | InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+ | | Definition date: | 2018-01-22 | | Last modified: | 2018-04-09 | | Release date: | 2018-03-07 | | Identifier: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
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 | | Y50 | | Name: | E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one | | Formula: | C22 H23 N O4 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N | | InChi: | InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+ | | Definition date: | 2017-10-19 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (~{E})-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one |
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 | | C3E | | Name: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | Formula: | C24 H22 Cl N3 O4 | | SMILES: | Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N | | InChi: | InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1 | | Definition date: | 2017-11-09 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
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 | | C7Q | | Name: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Formula: | C25 H26 Cl N3 O3 | | SMILES: | Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N | | InChi: | InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1 | | Definition date: | 2017-11-17 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide |
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 | | C7T | | Name: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | Formula: | C27 H27 Cl N4 O4 | | SMILES: | Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N | | InChi: | InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1 | | Definition date: | 2017-11-17 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
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 | | 8X0 | | Name: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one | | Formula: | C22 H22 O4 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1 | | InChi: | InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+ | | Definition date: | 2017-10-25 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one |
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 | | NS0 | | Name: | all-trans-1,2-dihydroneurosporene | | Formula: | C40 H60 | | SMILES: | CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | | Definition date: | 2017-11-13 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene |
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 | | F3D | | Name: | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide | | Formula: | C31 H36 N4 O2 | | SMILES: | C(/C(c1ccccc1)=C(/c2ccc(cc2)OCCNCCCC(N(C)C)=O)c3ccc4nncc4c3)C | | InChi: | InChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+ | | Definition date: | 2018-02-26 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide |
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 | | 9AX | | Name: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate | | Formula: | C20 H36 O7 P2 | | SMILES: | O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C | | InChi: | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1 | | Definition date: | 2018-02-26 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate |
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 | | C9V | | Name: | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron | | Formula: | C82 H139 B F2 N2 O18 P2 | | SMILES: | C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C | | InChi: | InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1 | | Definition date: | 2017-09-20 | | Last modified: | 2018-03-02 | | Release date: | 2018-03-07 | | Identifier: | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron |
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 | | EEJ | | Name: | methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate | | Formula: | C31 H31 Cl2 N9 O4 | | SMILES: | c1cc(ccc1c5cc(C(NC(C=Cc2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O | | InChi: | InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1 | | Definition date: | 2018-01-04 | | Last modified: | 2018-03-02 | | Release date: | 2018-03-07 | | Identifier: | methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate |
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 | | EJ1 | | Name: | (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid | | Formula: | C14 H22 N5 O7 P | | SMILES: | C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C | | InChi: | InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+ | | Definition date: | 2018-01-12 | | Last modified: | 2018-03-02 | | Release date: | 2018-03-07 | | Identifier: | (2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid |
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 | | BU7 | | Name: | (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | | Formula: | C14 H15 N O2 S2 | | SMILES: | CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S | | InChi: | InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+ | | Definition date: | 2017-08-25 | | Last modified: | 2018-03-02 | | Release date: | 2018-03-07 | | Identifier: | (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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 | | 8O5 | | Name: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide | | Formula: | C30 H36 N4 O5 | | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4 | | InChi: | InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1 | | Definition date: | 2017-02-14 | | Last modified: | 2018-03-02 | | Release date: | 2018-03-07 | | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide |
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 | | FI8 | | Name: | Fidaxomicin | | Formula: | C52 H74 Cl2 O18 | | SMILES: | CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O | | InChi: | InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 | | Definition date: | 2017-12-20 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate |
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 | | 9LH | | Name: | Tunicamycin | | Formula: | C38 H62 N4 O16 | | SMILES: | CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O | | InChi: | InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 | | Definition date: | 2017-06-01 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | (~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide |
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 | | D03 | | Name: | (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide | | Formula: | C33 H36 N4 O5 | | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4 | | InChi: | InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1 | | Definition date: | 2017-02-06 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | (2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide |
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 | | 8MB | | Name: | (~{E})-3-(4-methylphenyl)prop-2-enoic acid | | Formula: | C10 H10 O2 | | SMILES: | Cc1ccc(cc1)C=CC(O)=O | | InChi: | InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ | | Definition date: | 2017-02-11 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | (~{E})-3-(4-methylphenyl)prop-2-enoic acid |
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 | | 8MK | | Name: | (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one | | Formula: | C10 H10 O2 | | SMILES: | CC(=O)C=Cc1ccc(O)cc1 | | InChi: | InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+ | | Definition date: | 2017-02-11 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | (~{E})-4-(4-hydroxyphenyl)but-3-en-2-one |
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 | | 8N2 | | Name: | (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid | | Formula: | C11 H12 O4 | | SMILES: | COc1cccc(C=CC(O)=O)c1OC | | InChi: | InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+ | | Definition date: | 2017-02-13 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | (~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid |
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 | | 8QK | | Name: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol | | Formula: | C20 H13 Cl2 N O4 | | SMILES: | COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34 | | InChi: | InChI=1S/C20H13Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-9,24-25H,1H3/b23-9+ | | Definition date: | 2017-02-25 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 | | Identifier: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol |
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