 | | BJ3 | | Name: | ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide | | Formula: | C62 H84 N11 O9 P S | | SMILES: | NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8 | | InChi: | InChI=1S/C62H84N11O9PS/c63-61(64)66-36-20-34-56(83(80,81-45-25-10-3-11-26-45)82-46-27-12-4-13-28-46)72-60(78)51(39-44-40-67-48-30-16-15-29-47(44)48)70-59(77)50(38-43-23-8-2-9-24-43)69-58(76)49(37-42-21-6-1-7-22-42)68-55(75)33-14-5-19-35-65-54(74)32-18-17-31-53-57-52(41-84-53)71-62(79)73-57/h1,3-4,6-7,10-13,15-16,21-22,25-30,43-44,49-53,56-57,67H,2,5,8-9,14,17-20,23-24,31-41H2,(H,65,74)(H,68,75)(H,69,76)(H,70,77)(H,72,78)(H4,63,64,66)(H2,71,73,79)/t44-,49-,50+,51+,52?,53?,56-,57?/m1/s1 | | Definition date: | 2021-12-08 | | Last modified: | 2024-01-25 | | Release date: | 2022-11-09 | | Identifier: | ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide |
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 | | BQG | | Name: | (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide | | Formula: | C63 H80 N11 O10 P S | | SMILES: | NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](COCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8 | | InChi: | InChI=1S/C63H80N11O10PS/c64-62(65)67-36-20-34-57(85(81,83-46-25-10-3-11-26-46)84-47-27-12-4-13-28-47)73-60(78)51(38-45-39-68-49-30-16-15-29-48(45)49)70-61(79)52(41-82-40-44-23-8-2-9-24-44)71-59(77)50(37-43-21-6-1-7-22-43)69-56(76)33-14-5-19-35-66-55(75)32-18-17-31-54-58-53(42-86-54)72-63(80)74-58/h1-4,6-13,15-16,21-30,45,50-54,57-58,68H,5,14,17-20,31-42H2,(H,66,75)(H,69,76)(H,70,79)(H,71,77)(H,73,78)(H4,64,65,67)(H2,72,74,80)/t45-,50-,51+,52+,53?,54?,57-,58?/m1/s1 | | Definition date: | 2021-12-08 | | Last modified: | 2024-01-25 | | Release date: | 2022-10-26 | | Identifier: | ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide |
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 | | YAT | | Name: | emetine | | Formula: | C29 H40 N2 O4 | | SMILES: | COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC | | InChi: | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 | | Synonyms: | (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine | | Definition date: | 2023-01-20 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (5S)-6',7',10,11-tetramethoxyemetan |
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 | | Q30 | | Name: | 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | | Formula: | C23 H34 O5 | | SMILES: | C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 | | InChi: | InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1 | | Definition date: | 2023-03-15 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 3-[(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one |
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 | | WQR | | Name: | 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al | | Formula: | C30 H48 O2 | | SMILES: | C/C(C)=CCCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O)C4(C)C)C=3CCC12C | | InChi: | InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1 | | Definition date: | 2023-05-15 | | Last modified: | 2024-01-12 | | Release date: | 2024-01-17 | | Identifier: | 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al |
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 | | JQJ | | Name: | Polyoxidovanadate complex | | Formula: | O54 V20 | | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V](O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O[V](O8)O[V](O1)(O3)O[V](O4)O7)O5 | | InChi: | InChI=1S/26H2O.28O.20V/h26*1H2 | | Definition date: | 2023-08-08 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 |
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 | | SJ0 | | Name: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide | | Formula: | C23 H24 N6 O2 | | SMILES: | CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1 | | InChi: | InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1 | | Definition date: | 2023-08-25 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide |
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 | | UVF | | Name: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | | Formula: | C22 H24 N6 O2 | | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12 | | InChi: | InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30) | | Definition date: | 2023-02-14 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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 | | W62 | | Name: | benzo[a]pyrene | | Formula: | C20 H12 | | SMILES: | c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 | | InChi: | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | | Definition date: | 2023-09-26 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | benzo[a]pyrene |
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 | | UWC | | Name: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate | | Formula: | C27 H32 N8 O5 | | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12 | | InChi: | InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1 | | Definition date: | 2023-02-14 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate |
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 | | UX3 | | Name: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | | Formula: | C28 H28 N6 O2 | | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12 | | InChi: | InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36) | | Definition date: | 2023-02-14 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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 | | UXL | | Name: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | | Formula: | C20 H26 N6 O2 | | SMILES: | CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12 | | InChi: | InChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28) | | Definition date: | 2023-02-14 | | Last modified: | 2024-01-05 | | Release date: | 2024-01-10 | | Identifier: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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 | | ZVM | | Name: | (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione | | Formula: | C22 H21 N3 O2 | | SMILES: | O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1ccccc1 | | InChi: | InChI=1S/C22H21N3O2/c1-24-17-13-6-5-12-16(17)19(26)18-21(24)23-20(14-8-7-9-14)25(22(18)27)15-10-3-2-4-11-15/h2-6,10-14,18,20H,7-9H2,1H3/t18?,20-/m0/s1 | | Definition date: | 2023-04-06 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione |
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 | | SJ4 | | Name: | Fusicoccin J-acetonide | | Formula: | C30 H50 O9 | | SMILES: | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C | | InChi: | InChI=1S/C30H50O9/c1-14(2)18-10-21(31)30(6)11-19-16(12-35-7)8-9-17(19)15(3)23(32)27(22(18)30)38-28-25(34)24(33)26-20(37-28)13-36-29(4,5)39-26/h14-17,19-21,23-28,31-34H,8-13H2,1-7H3/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,30+/m1/s1 | | Synonyms: | (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol | | Definition date: | 2022-12-15 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol |
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 | | N8O | | Name: | ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide | | Formula: | C12 H15 N5 O | | SMILES: | CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12 | | InChi: | InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18) | | Definition date: | 2023-01-11 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide |
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 | | N99 | | Name: | ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide | | Formula: | C10 H9 N3 O | | SMILES: | C=CC(=O)Nc1cc2ccccn2n1 | | InChi: | InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14) | | Definition date: | 2023-01-11 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide |
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 | | KHR | | Name: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine | | Formula: | C21 H20 F N5 O4 S | | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23 | | InChi: | InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3 | | Definition date: | 2023-08-14 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine |
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 | | KI7 | | Name: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | | Formula: | C22 H20 F2 N4 O7 S2 | | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | | InChi: | InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3 | | Definition date: | 2023-08-14 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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 | | KIH | | Name: | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | | Formula: | C23 H23 F N4 O5 S | | SMILES: | COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | | InChi: | InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3 | | Definition date: | 2023-08-14 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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 | | 9NY | | Name: | Hexacosanoyl-CoA | | Formula: | C47 H86 N7 O17 P3 S | | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1 | | Synonyms: | C26:0 Coenzyme A | | Definition date: | 2023-04-14 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate |
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 | | XLK | | Name: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) | | Formula: | C25 H41 F O3 | | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C | | InChi: | InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1 | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
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 | | VQE | | Name: | (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine | | Formula: | C16 H25 N5 | | SMILES: | CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1 | | InChi: | InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3 | | Definition date: | 2023-08-03 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | (1~{S},3~{S})-~{N}3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine |
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 | | VSZ | | Name: | Cystargolide A (bound) | | Formula: | C18 H32 N2 O6 | | SMILES: | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O | | InChi: | InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1 | | Synonyms: | (2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid | | Definition date: | 2023-03-31 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | (2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{R},3~{S})-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid |
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 | | XT9 | | Name: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol | | Formula: | C19 H26 N2 O3 | | SMILES: | Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC | | InChi: | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 | | Definition date: | 2022-12-07 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
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 | | SRM | | Name: | SIROHEME | | Formula: | C42 H44 Fe N4 O16 | | SMILES: | O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O | | InChi: | InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-29 | | Identifier: | {3,3',3'',3'''-[(8S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,13,22,24-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}iron |
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