 | | A4O | | Name: | N-(2,4-dihydroxybenzylidene)-thiosemicarbazone | | Formula: | C8 H9 N3 O2 S | | SMILES: | NC(=S)NN=Cc1ccc(O)cc1O | | InChi: | InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+ | | Synonyms: | 1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea | | Definition date: | 2021-11-24 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | 1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea |
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 | | A5I | | Name: | N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone | | Formula: | C10 H13 N3 O3 S | | SMILES: | COc1cc(C=NNC(N)=S)cc(OC)c1O | | InChi: | InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+ | | Synonyms: | 1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea | | Definition date: | 2021-11-24 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | 1-[(~{E})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea |
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 | | FNW | | Name: | [1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol | | Formula: | C10 H6 Cl2 F3 N3 O | | SMILES: | OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F | | InChi: | InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2 | | Definition date: | 2022-01-25 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | [1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol |
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 | | A6I | | Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide | | Formula: | C25 H32 N4 O6 | | SMILES: | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO | | InChi: | InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1 | | Definition date: | 2019-08-02 | | Last modified: | 2022-08-22 | | Release date: | 2020-02-05 | | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
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 | | A6Q | | Name: | N-(3,4-dihydroxybenzylidene)-thiosemicarbazone | | Formula: | C10 H13 N3 O2 S | | SMILES: | CCNC(=S)NN=Cc1ccc(O)c(O)c1 | | InChi: | InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+ | | Synonyms: | 1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea | | Definition date: | 2021-11-24 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | 1-[(~{E})-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea |
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 | | A7L | | Name: | N-(2,5-dihydroxybenzylidene)-thiosemicarbazone | | Formula: | C10 H13 N3 O2 S | | SMILES: | CCNC(=S)NN=Cc1cc(O)ccc1O | | InChi: | InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+ | | Synonyms: | 1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea | | Definition date: | 2021-11-24 | | Last modified: | 2022-08-22 | | Release date: | 2022-03-16 | | Identifier: | 1-[(~{E})-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea |
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 | | A9I | | Name: | Altiratinib | | Formula: | C26 H21 F3 N4 O4 | | SMILES: | Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5CC5)c4)cc3F)cc1 | | InChi: | InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) | | Synonyms: | N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | | Definition date: | 2021-11-25 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-03 | | Identifier: | ~{N}1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide |
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 | | JLL | | Name: | (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid | | Formula: | C48 H60 N12 O12 S4 | | SMILES: | O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(=C[CH]9N[CH]3C=C9)C=C8)C=C5 | | InChi: | InChI=1S/C48H60N12O12S4/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44/h9-18,25,31,35-40,43-44,51,54H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72)/b27-17-,28-18-,32-29-,34-30-/t25-,31+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1 | | Synonyms: | Iron-Porphyrin | | Definition date: | 2022-05-05 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | (2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(1~{R},4~{S},5~{Z},10~{Z},14~{Z},19~{Z})-15-[[[(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid |
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 | | JPI | | Name: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol | | Formula: | C40 H80 O3 | | SMILES: | C[CH](CCCC[CH](C)CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O | | InChi: | InChI=1S/C40H80O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h30-38,41-43H,11-29H2,1-10H3/t30-,31+,32-,33-,34-,35+,36+,37-,38-/m0/s1 | | Definition date: | 2022-05-06 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol |
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 | | JPX | | Name: | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate | | Formula: | C48 H91 N2 O15 P | | SMILES: | CCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(=O)CC)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC | | InChi: | InChI=1S/C48H91N2O15P/c1-5-9-12-15-17-18-19-20-21-22-24-27-30-33-49-47(57)40(37-61-48-44(50-41(52)8-4)46(56)45(55)39(34-51)64-48)65-66(58,59)62-36-38(63-43(54)32-29-25-14-11-7-3)35-60-42(53)31-28-26-23-16-13-10-6-2/h38-40,44-46,48,51,55-56H,5-37H2,1-4H3,(H,49,57)(H,50,52)(H,58,59)/t38-,39-,40-,44-,45+,46-,48-/m0/s1 | | Definition date: | 2022-05-06 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | [(2~{S})-3-[[(2~{S})-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(propanoylamino)oxan-2-yl]oxy-1-oxidanylidene-1-(pentadecylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-octanoyloxy-propyl] decanoate |
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 | | JQ6 | | Name: | [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate | | Formula: | C39 H73 N2 O15 P | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC | | InChi: | InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1 | | Definition date: | 2022-05-06 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-13 | | Identifier: | [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate |
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 | | JQI | | Name: | [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid | | Formula: | C31 H55 B N8 O6 | | SMILES: | CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O | | InChi: | InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1 | | Synonyms: | (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA
N-3,4-DIOL | | Definition date: | 2022-05-06 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-22 | | Identifier: | [(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid |
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 | | JRF | | Name: | 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile | | Formula: | C13 H6 F3 N3 O | | SMILES: | Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F | | InChi: | InChI=1S/C13H6F3N3O/c14-13(15,16)8-5-11(20)19-10-4-2-1-3-9(10)18-12(19)7(8)6-17/h1-5,20H | | Synonyms: | 1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile | | Definition date: | 2022-05-09 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-25 | | Identifier: | 1-oxidanyl-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile |
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 | | L8L | | Name: | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide | | Formula: | C31 H38 N4 O4 S2 | | SMILES: | CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6 | | InChi: | InChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36) | | Definition date: | 2022-06-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-10 | | Identifier: | ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide |
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 | | L8Z | | Name: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid | | Formula: | C102 H182 N2 O32 P2 | | SMILES: | CCCCCCCCCCCCCC(=O)O[CH](CCCC=CCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CC=CCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCC=CCC)[CH](OC(=O)C[CH](O)CC=CCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O | | InChi: | InChI=1S/C102H182N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h14,20,42,48,52-53,58-59,77-84,91-100,105-109,116-117H,7-13,15-19,21-41,43-47,49-51,54-57,60-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/b20-14+,48-42+,58-52+,59-53+/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 | | Definition date: | 2022-06-21 | | Last modified: | 2022-08-22 | | Release date: | 2022-07-27 | | Identifier: | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
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 | | LH0 | | Name: | ~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide | | Formula: | C17 H14 Cl2 F2 N4 O S | | SMILES: | CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F | | InChi: | InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26) | | Definition date: | 2022-07-05 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-10 | | Identifier: | ~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide |
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 | | 42I | | Name: | N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide | | Formula: | C20 H15 N3 O2 | | SMILES: | Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2 | | InChi: | InChI=1S/C20H15N3O2/c24-16-9-6-13(7-10-16)15-8-11-17-18(12-15)22-23-19(17)21-20(25)14-4-2-1-3-5-14/h1-12,24H,(H2,21,22,23,25) | | Definition date: | 2021-06-28 | | Last modified: | 2022-08-22 | | Release date: | 2021-12-01 | | Identifier: | ~{N}-[6-(4-hydroxyphenyl)-1~{H}-indazol-3-yl]benzamide |
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 | | 47I | | Name: | 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol | | Formula: | C23 H23 N4 O | | SMILES: | Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2 | | InChi: | InChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1 | | Synonyms: | 4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name) | | Definition date: | 2021-06-28 | | Last modified: | 2022-08-22 | | Release date: | 2021-12-01 | | Identifier: | 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol |
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 | | K93 | | Name: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one | | Formula: | C20 H24 Lu N5 O4 | | SMILES: | OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1 | | InChi: | InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29 | | Definition date: | 2022-05-23 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-10 | | Identifier: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one |
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 | | K9D | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide | | Formula: | C33 H35 N5 O4 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6 | | InChi: | InChI=1S/C33H35N5O4S/c39-28(11-4-3-10-27-30-25(19-43-27)35-33(42)36-30)34-15-17-38-31(40)23-9-5-8-22-26(13-12-24(29(22)23)32(38)41)37-16-14-20-6-1-2-7-21(20)18-37/h1-2,5-9,12-13,25,27,30H,3-4,10-11,14-19H2,(H,34,39)(H2,35,36,42)/t25-,27-,30-/m0/s1 | | Definition date: | 2022-05-23 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-15 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
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 | | K9R | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide | | Formula: | C23 H29 N3 O4 S3 | | SMILES: | SCc1cc(CS)cc(c1)[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2=O | | InChi: | InChI=1S/C23H29N3O4S3/c27-17-8-15(22(29)20(17)14-6-12(9-31)5-13(7-14)10-32)24-19(28)4-2-1-3-18-21-16(11-33-18)25-23(30)26-21/h5-7,15-16,18,20-21,31-32H,1-4,8-11H2,(H,24,28)(H2,25,26,30)/t15-,16+,18+,20+,21+/m1/s1 | | Definition date: | 2022-05-23 | | Last modified: | 2022-08-22 | | Release date: | 2022-06-15 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide |
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 | | B2O | | Name: | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid | | Formula: | C26 H30 N O3 | | SMILES: | OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc34)c2CC1 | | InChi: | InChI=1S/C26H29NO3/c28-26(29)12-5-16-27-17-13-21-9-4-11-25(24(21)14-18-27)30-19-15-22-8-3-7-20-6-1-2-10-23(20)22/h1-4,6-11H,5,12-19H2,(H,28,29)/p+1 | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-10 | | Identifier: | 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-3-yl]butanoic acid |
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 | | 7OM | | Name: | (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide | | Formula: | C22 H22 N6 O | | SMILES: | Cc1cc(N2CCC[CH](C2)C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1 | | InChi: | InChI=1S/C22H22N6O/c1-15-11-20(28-22(25-15)23-14-24-28)27-10-4-7-18(13-27)21(29)26-19-9-8-16-5-2-3-6-17(16)12-19/h2-3,5-6,8-9,11-12,14,18H,4,7,10,13H2,1H3,(H,26,29)/t18-/m1/s1 | | Definition date: | 2016-11-25 | | Last modified: | 2022-08-22 | | Release date: | 2017-02-22 | | Identifier: | (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide |
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 | | H5I | | Name: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one | | Formula: | C17 H18 F3 N7 O3 | | SMILES: | C[CH]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F | | InChi: | InChI=1S/C17H18F3N7O3/c1-9-8-30-16(28)27(9)12-6-11(23-15(24-12)26-2-4-29-5-3-26)10-7-22-14(21)25-13(10)17(18,19)20/h6-7,9H,2-5,8H2,1H3,(H2,21,22,25)/t9-/m0/s1 | | Definition date: | 2022-02-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-18 | | Identifier: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one |
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 | | B4U | | Name: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one | | Formula: | C23 H31 F N8 O | | SMILES: | C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O | | InChi: | InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1 | | Definition date: | 2021-12-07 | | Last modified: | 2022-08-22 | | Release date: | 2022-05-04 | | Identifier: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one |
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