 | | KDL | | Name: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid | | Formula: | C110 H202 N2 O39 P2 | | SMILES: | CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O | | InChi: | InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 | | Definition date: | 2021-10-06 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
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 | | QPJ | | Name: | 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol | | Formula: | C5 H14 O10 P2 | | SMILES: | P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O | | InChi: | InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1 | | Definition date: | 2019-12-05 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol |
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 | | OPK | | Name: | (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid | | Formula: | C19 H28 N4 O7 | | SMILES: | CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O | | InChi: | InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1 | | Definition date: | 2020-03-26 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid |
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 | | 63I | | Name: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol | | Formula: | C25 H27 F N6 O | | SMILES: | CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4ccc(cc4F)n5cccn5)cc3n2 | | InChi: | InChI=1S/C25H27FN6O/c1-25(33,18-8-12-31(2)13-9-18)23-7-4-17-16-27-24(15-22(17)29-23)30-21-6-5-19(14-20(21)26)32-11-3-10-28-32/h3-7,10-11,14-16,18,33H,8-9,12-13H2,1-2H3,(H,27,30)/t25-/m1/s1 | | Definition date: | 2021-09-09 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (1~{R})-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol |
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 | | 64V | | Name: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid | | Formula: | C26 H28 F N7 O3 | | SMILES: | CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2 | | InChi: | InChI=1S/C26H28FN7O3/c1-32-9-7-19(8-10-32)33(15-26(36)37)25-5-2-17-14-28-24(13-23(17)30-25)29-22-4-3-20(12-21(22)27)34-11-6-18(16-35)31-34/h2-6,11-14,19,35H,7-10,15-16H2,1H3,(H,28,29)(H,36,37) | | Definition date: | 2021-09-09 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid |
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 | | 65L | | Name: | [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | | Formula: | C23 H23 F N6 O2 | | SMILES: | OCc1ccn(n1)c2ccc(Nc3cc4nc(OC5CCNCC5)ccc4cn3)c(F)c2 | | InChi: | InChI=1S/C23H23FN6O2/c24-19-11-17(30-10-7-16(14-31)29-30)2-3-20(19)27-22-12-21-15(13-26-22)1-4-23(28-21)32-18-5-8-25-9-6-18/h1-4,7,10-13,18,25,31H,5-6,8-9,14H2,(H,26,27) | | Definition date: | 2021-09-09 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol |
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 | | 7OL | | Name: | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol | | Formula: | C12 H16 O6 | | SMILES: | OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 | | Definition date: | 2021-10-08 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol |
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 | | 7OQ | | Name: | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol | | Formula: | C12 H16 O7 | | SMILES: | OC[CH]1O[CH](Oc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 | | Definition date: | 2021-10-08 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol |
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 | | 7OU | | Name: | 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one | | Formula: | C15 H16 O9 | | SMILES: | OC[CH]1O[CH](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 | | Synonyms: | Esculin | | Definition date: | 2021-10-08 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one |
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 | | 7SW | | Name: | 3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid | | Formula: | C31 H53 N O4 | | SMILES: | C[CH](CCC(=O)NCCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O | | InChi: | InChI=1S/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1 | | Definition date: | 2021-10-22 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid |
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 | | 7YN | | Name: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea | | Formula: | C20 H22 N2 O5 S | | SMILES: | CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24 | | InChi: | InChI=1S/C20H22N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h3,5,9-11,24H,4,6-8H2,1-2H3,(H2,21,22,23) | | Definition date: | 2021-11-02 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea |
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 | | 95X | | Name: | (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid | | Formula: | C22 H17 Cl2 F O3 | | SMILES: | Clc1ccc(F)c(Cl)c1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1 | | InChi: | InChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1 | | Definition date: | 2021-10-04 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid |
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 | | NH9 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) | | Formula: | C39 H65 N10 O30 P5 S | | SMILES: | O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(C)NC1C(C)OC(OP(=O)(O)OP(=O)(O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2=O)C(O)C1O)n1cnc2c(N)ncnc21 | | InChi: | InChI=1S/C39H65N10O30P5S/c1-17-11-48(38(58)47-34(17)56)24-10-20(50)21(74-24)12-70-82(64,65)79-84(68,69)77-37-28(53)27(52)25(18(2)73-37)46-19(3)85-9-8-41-23(51)6-7-42-35(57)31(55)39(4,5)14-72-83(66,67)78-81(62,63)71-13-22-30(76-80(59,60)61)29(54)36(75-22)49-16-45-26-32(40)43-15-44-33(26)49/h11,15-16,18-22,24-25,27-31,36-37,46,50,52-55H,6-10,12-14H2,1-5H3,(H,41,51)(H,42,57)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,40,43,44)(H,47,56,58)(H2,59,60,61)/t18-,19+,20+,21-,22-,24-,25-,27+,28-,29-,30-,31+,36-,37-/m1/s1 | | Definition date: | 2022-02-10 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | D2Y | | Name: | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside | | Formula: | C20 H32 N2 O13 | | SMILES: | CC(=O)NC1C(O)C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C(CO)OC1OC | | InChi: | InChI=1S/C20H32N2O13/c1-7(24)21-11-13(26)15(9(5-23)32-17(11)30-4)34-18-12(22-8(2)25)14(27)16-10(33-18)6-31-20(3,35-16)19(28)29/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1 | | Definition date: | 2021-11-24 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside |
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 | | D4I | | Name: | methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside | | Formula: | C31 H47 N3 O20 | | SMILES: | CC(=O)NC1C(O)C2OC(C)(OCC2OC1OC1C(O)C(NC(C)=O)C(OC1CO)OC1C(NC(C)=O)C(OC2COC(C)(OC12)C(=O)O)OC)C(=O)O | | InChi: | InChI=1S/C31H47N3O20/c1-10(36)32-16-19(39)21(51-27-17(33-11(2)37)20(40)22-14(50-27)8-46-30(4,53-22)28(41)42)13(7-35)48-26(16)52-24-18(34-12(3)38)25(45-6)49-15-9-47-31(5,29(43)44)54-23(15)24/h13-27,35,39-40H,7-9H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,30+,31+/m1/s1 | | Definition date: | 2021-11-24 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside |
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 | | JE6 | | Name: | ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide | | Formula: | C22 H22 N4 O2 | | SMILES: | Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O | | InChi: | InChI=1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1 | | Definition date: | 2021-05-24 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide |
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 | | VLG | | Name: | 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid | | Formula: | C14 H12 O3 | | SMILES: | COc1cccc(c1)c2ccc(cc2)C(O)=O | | InChi: | InChI=1S/C14H12O3/c1-17-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(15)16/h2-9H,1H3,(H,15,16) | | Synonyms: | 4-(3'-methoxyphenyl)benzoic acid | | Definition date: | 2020-08-27 | | Last modified: | 2022-03-04 | | Release date: | 2022-03-09 | | Identifier: | 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid |
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 | | EAO | | Name: | 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione | | Formula: | C12 H11 N O6 | | SMILES: | CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O | | InChi: | InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3 | | Definition date: | 2019-12-04 | | Last modified: | 2022-03-01 | | Release date: | 2020-03-04 | | Identifier: | 3-[[3-nitro-4,5-bis(oxidanyl)phenyl]methylidene]pentane-2,4-dione |
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 | | G1S | | Name: | diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate | | Formula: | C26 H33 N6 O7 P | | SMILES: | O=C(N1CCC1)c1ncc(nc1)Oc1cc(cc(OC(C)C)c1)C(=O)Nc1ccn(CP(=O)(OCC)OCC)n1 | | InChi: | InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33) | | Definition date: | 2021-12-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate |
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 | | ZKS | | Name: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate | | Formula: | C6 H19 O27 P7 | | SMILES: | O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O | | InChi: | InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1 | | Definition date: | 2021-05-03 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
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 | | G2T | | Name: | diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate | | Formula: | C26 H33 N2 O9 P S2 | | SMILES: | O=C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(OC(C)COC)c1 | | InChi: | InChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1 | | Definition date: | 2021-12-15 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate |
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 | | G77 | | Name: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | | Formula: | C33 H40 F2 N4 O7 S2 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)OC1CC2CC3C(O2)OCC31)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | | InChi: | InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-26-30(13-23)47-32(37-26)36-21-3-4-21)15-28(40)27(9-18-7-19(34)10-20(35)8-18)38-33(41)46-29-12-22-11-24-25(29)16-44-31(24)45-22/h5-8,10,13,17,21-22,24-25,27-29,31,40H,3-4,9,11-12,14-16H2,1-2H3,(H,36,37)(H,38,41)/t22-,24+,25+,27+,28-,29-,31+/m1/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate |
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 | | G8R | | Name: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate | | Formula: | C33 H42 N4 O7 S2 | | SMILES: | O=C(OC1CC2CC3C(O2)OCC31)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | | InChi: | InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-26-30(15-23)45-32(35-26)34-21-8-9-21)17-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-29-14-22-13-24-25(29)18-42-31(24)43-22/h3-7,10-11,15,19,21-22,24-25,27-29,31,38H,8-9,12-14,16-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,24+,25+,27-,28+,29-,31+/m0/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
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 | | YQP | | Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid | | Formula: | C14 H21 N3 O7 S | | SMILES: | O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(=O)NC2=O)C(O)C1O | | InChi: | InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,1,3,5-6,15H2,(H,21,22)(H,16,18,23)/t7-,8+,10+,11+,12+,25-/m0/s1 | | Definition date: | 2021-03-23 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 5'-{[(3S)-3-amino-3-carboxypropyl](methylidene)-lambda~4~-sulfanyl}-5'-deoxyuridine |
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 | | J9X | | Name: | 2-(ethylamino)-2-oxidanylidene-ethanoic acid | | Formula: | C4 H7 N O3 | | SMILES: | CCNC(=O)C(O)=O | | InChi: | InChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8) | | Definition date: | 2021-05-01 | | Last modified: | 2022-02-25 | | Release date: | 2022-03-02 | | Identifier: | 2-(ethylamino)-2-oxidanylidene-ethanoic acid |
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