 | | N5Z | | Name: | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole | | Formula: | C18 H15 F N2 | | SMILES: | Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2 | | InChi: | InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+ | | Definition date: | 2019-11-12 | | Last modified: | 2021-05-21 | | Release date: | 2021-05-26 | | Identifier: | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole |
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 | | 11R | | Name: | RUTHENIUM WIRE, 11 CARBON LINKER | | Formula: | C51 H75 N7 O Ru | | SMILES: | CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12 | | InChi: | InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31 | | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | | Definition date: | 2006-02-27 | | Last modified: | 2021-05-21 | | Identifier: | [(1R,1'R,2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(1S,4aS,10S)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(1R,6S)-6-[(1R,2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | | VP7 | | Name: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol | | Formula: | C20 H20 N4 O | | SMILES: | n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4 | | InChi: | InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24) | | Definition date: | 2020-08-31 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol |
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 | | X9P | | Name: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | | Formula: | C30 H34 N8 O2 | | SMILES: | C(c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3ccnc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6 | | InChi: | InChI=1S/C30H34N8O2/c1-16(2)38-17(3)22(15-32-38)25-34-24-21(12-13-31-26(24)35-25)19-10-11-20-18(14-19)8-7-9-23(20)33-27(39)28-36-29(37-40-28)30(4,5)6/h10-16,23H,7-9H2,1-6H3,(H,33,39)(H,31,34,35)/t23-/m0/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
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 | | X9S | | Name: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | | Formula: | C32 H36 N8 O3 | | SMILES: | c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C)=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7 | | InChi: | InChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
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 | | X9V | | Name: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | | Formula: | C32 H36 N8 O3 | | SMILES: | C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C | | InChi: | InChI=1S/C32H36N8O3/c1-18-24(17-40(38-18)21-11-14-42-15-12-21)27-35-26-23(10-13-33-28(26)36-27)20-8-9-22-19(16-20)6-5-7-25(22)34-29(41)30-37-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m0/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
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 | | X9Y | | Name: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide | | Formula: | C32 H38 N8 O2 | | SMILES: | c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C | | InChi: | InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1 | | Definition date: | 2020-12-07 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide |
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 | | Q4Z | | Name: | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate | | Formula: | C8 H13 N O8 S | | SMILES: | CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1 | | InChi: | InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1 | | Definition date: | 2020-05-12 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
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 | | YQM | | Name: | Eravacycline | | Formula: | C27 H31 F N4 O8 | | SMILES: | O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1 | | InChi: | InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1 | | Definition date: | 2021-03-23 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide |
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 | | TTX | | Name: | TENTOXIN | | Formula: | C22 H30 N4 O4 | | SMILES: | O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=Cc2ccccc2)C)CC(C)C | | InChi: | InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 | | Definition date: | 2002-01-14 | | Last modified: | 2021-05-11 | | Identifier: | (3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone |
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 | | CPH | | Name: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose | | Formula: | C21 H24 O9 | | SMILES: | CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O | | InChi: | InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1 | | Synonyms: | None | | Definition date: | 1999-07-08 | | Last modified: | 2021-05-11 | | Identifier: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose |
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 | | SQH | | Name: | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one | | Formula: | C15 H10 O6 | | SMILES: | Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2 | | InChi: | InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H | | Synonyms: | 3',4',7,8-Tetrahydroxyflavone | | Definition date: | 2020-05-15 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one |
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 | | Y21 | | Name: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid | | Formula: | C20 H22 F N3 O4 | | SMILES: | c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F | | InChi: | InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1 | | Definition date: | 2021-01-27 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid |
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 | | Q1Q | | Name: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine | | Formula: | C14 H15 N3 | | SMILES: | N[CH]1CCc2nc(ncc2C1)c3ccccc3 | | InChi: | InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1 | | Definition date: | 2020-05-05 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine |
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 | | PN8 | | Name: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol | | Formula: | C7 H14 N3 O4 | | SMILES: | O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1 | | Definition date: | 2020-04-26 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol |
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 | | PO8 | | Name: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | | Formula: | C7 H16 N O5 | | SMILES: | [NH3+][CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO | | InChi: | InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/p+1/t2-,3+,4+,5-,6-,7-/m0/s1 | | Definition date: | 2020-04-26 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | [(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]azanium |
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 | | UBM | | Name: | COENZYME F420-4 | | Formula: | C39 H50 N7 O24 P | | SMILES: | C1(NC(=O)N=C3C1=Cc2ccc(cc2N3CC(C(C(COP(=O)(O)OC(C)C(NC(C(=O)O)CCC(NC(C(O)=O)CCC(NC(C(=O)O)CCC(NC(C(O)=O)CCC(O)=O)=O)=O)=O)=O)O)O)O)O)=O | | InChi: | InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,47-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H,45,57,66)/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 | | Synonyms: | (2~{S})-2-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanyl
idene-4-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)-1~{H}-pyrim
ido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanedi
oic acid | | Definition date: | 2020-05-07 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S,8S,13S,18S,21S,23R,26R,27S,28S)-23,26,27,28-tetrahydroxy-29-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-21-methyl-5,10,15,20-tetraoxo-22,24-dioxa-4,9,14,19-tetraaza-23-phosphanonacosane-1,3,8,13,18-pentacarboxylic acid 23-oxide (non-preferred name) |
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 | | YED | | Name: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | | Formula: | C34 H51 N5 O7 | | SMILES: | O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4 | | InChi: | InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone |
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 | | TQN | | Name: | [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate | | Formula: | C110 H208 N2 O26 P2 | | SMILES: | CCCCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC)O[P](O)(O)=O | | InChi: | InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 | | Definition date: | 2021-01-11 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate |
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 | | XOY | | Name: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Formula: | C42 H40 Cl N3 O4 S | | SMILES: | c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl | | InChi: | InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine |
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 | | WUA | | Name: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium | | Formula: | C47 H96 N2 O6 P | | SMILES: | [N+](C)(CCOP(OCC(C(C=CCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C | | InChi: | InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1 | | Synonyms: | N-lignoceroylsphingosine-1-phosphocholine | | Definition date: | 2020-11-13 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium |
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 | | QHJ | | Name: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Formula: | C42 H46 Cl N3 O6 S | | SMILES: | N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O | | InChi: | InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1 | | Definition date: | 2019-11-04 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine |
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 | | TKN | | Name: | methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate | | Formula: | C30 H36 N2 O3 | | SMILES: | COC(=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)cccc1OC | | InChi: | InChI=1S/C30H36N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h6,8,10,12-13,15-16,18,20H,3-5,7,9,11,14,17,19,21H2,1-2H3,(H,31,32)/b12-6+ | | Definition date: | 2021-01-07 | | Last modified: | 2021-04-23 | | Release date: | 2021-04-28 | | Identifier: | methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate |
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 | | UKT | | Name: | (1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol | | Formula: | C7 H14 O5 | | SMILES: | OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1 | | Synonyms: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol | | Definition date: | 2021-02-28 | | Last modified: | 2021-04-23 | | Release date: | 2021-04-28 | | Identifier: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol |
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 | | WE4 | | Name: | 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid | | Formula: | C8 H2 Br4 O4 | | SMILES: | C(O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O | | InChi: | InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16) | | Definition date: | 2020-10-20 | | Last modified: | 2021-04-23 | | Release date: | 2021-04-28 | | Identifier: | 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid |
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