 | | SJT | | Name: | spliceostatin A (form II) | | Formula: | C28 H45 N O8 | | SMILES: | CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O | | InChi: | InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1 | | Synonyms: | [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate | | Definition date: | 2020-11-20 | | Last modified: | 2021-07-30 | | Release date: | 2021-08-04 | | Identifier: | [(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate |
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 | | ZKM | | Name: | N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide | | Formula: | C40 H77 N O11 S | | SMILES: | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1 | | Definition date: | 2021-04-30 | | Last modified: | 2021-07-23 | | Release date: | 2021-07-28 | | Identifier: | N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide |
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 | | ZD1 | | Name: | (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside | | Formula: | C13 H23 N O9 | | SMILES: | OCC1=CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O | | InChi: | InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+/m0/s1 | | Definition date: | 2021-04-14 | | Last modified: | 2021-07-09 | | Release date: | 2021-07-14 | | Identifier: | (1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside |
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 | | G0X | | Name: | 3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one | | Formula: | C19 H14 Cl4 N2 O3 | | SMILES: | OC1=C(C(=O)CCC1)C(=O)c2nc(Cl)c(Cl)c(NCc3ccc(Cl)cc3)c2Cl | | InChi: | InChI=1S/C19H14Cl4N2O3/c20-10-6-4-9(5-7-10)8-24-16-14(21)17(25-19(23)15(16)22)18(28)13-11(26)2-1-3-12(13)27/h4-7,26H,1-3,8H2,(H,24,25) | | Definition date: | 2020-07-15 | | Last modified: | 2021-07-09 | | Release date: | 2021-07-14 | | Identifier: | 3-oxidanyl-2-[3,5,6-tris(chloranyl)-4-[(4-chlorophenyl)methylamino]pyridin-2-yl]carbonyl-cyclohex-2-en-1-one |
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 | | YUV | | Name: | (25R)-14beta,17beta-spirost-5-en-3beta-ol | | Formula: | C27 H42 O3 | | SMILES: | CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2 | | InChi: | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-07-02 | | Release date: | 2021-07-07 | | Identifier: | (25R)-14beta,17beta-spirost-5-en-3beta-ol |
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 | | YUY | | Name: | (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | | Formula: | C44 H72 O15 | | SMILES: | OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1 | | InChi: | InChI=1S/C44H72O15/c1-22-7-13-44(55-20-22)23(2)33-30(59-44)16-29-27-6-5-25-15-26(8-11-42(25,3)28(27)9-12-43(29,33)4)53-14-10-24(17-45)21-54-40-38(52)36(50)39(32(19-47)57-40)58-41-37(51)35(49)34(48)31(18-46)56-41/h5,22-24,26-41,45-52H,6-21H2,1-4H3/t22-,23+,24-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-/m1/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-07-02 | | Release date: | 2021-07-07 | | Identifier: | (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | WZ7 | | Name: | 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide | | Formula: | C11 H13 N3 O | | SMILES: | c2cnc(NC1CC=CC1)cc2C(=O)N | | InChi: | InChI=1S/C11H13N3O/c12-11(15)8-5-6-13-10(7-8)14-9-3-1-2-4-9/h1-2,5-7,9H,3-4H2,(H2,12,15)(H,13,14) | | Definition date: | 2020-11-18 | | Last modified: | 2021-06-25 | | Release date: | 2021-06-30 | | Identifier: | 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide |
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 | | CLA | | Name: | CHLOROPHYLL A | | Formula: | C55 H72 Mg N4 O5 | | SMILES: | O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9 | | InChi: | InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42 | | Definition date: | 1999-07-08 | | Last modified: | 2021-06-25 | | Identifier: | [methyl 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}phorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium |
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 | | WU4 | | Name: | (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one | | Formula: | C28 H37 N3 O | | SMILES: | N2C(=O)C51N(C(CCC1)C)CC24Cc6c3c(c(ccc3)CC=C(/C)C)nc6C(C)(C)C4C5 | | InChi: | InChI=1S/C28H37N3O/c1-17(2)11-12-19-9-6-10-20-21-14-27-16-31-18(3)8-7-13-28(31,25(32)30-27)15-22(27)26(4,5)24(21)29-23(19)20/h6,9-11,18,22,29H,7-8,12-16H2,1-5H3,(H,30,32)/t18-,22+,27+,28-/m0/s1 | | Definition date: | 2020-11-13 | | Last modified: | 2021-06-11 | | Release date: | 2021-06-16 | | Identifier: | (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one |
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 | | ZO4 | | Name: | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine | | Formula: | C24 H30 Cl N3 O5 | | SMILES: | C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1 | | InChi: | InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21-,22-/m1/s1 | | Definition date: | 2021-05-14 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine |
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 | | ZO7 | | Name: | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine | | Formula: | C24 H30 Cl N3 O5 | | SMILES: | C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1 | | InChi: | InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21+,22-/m1/s1 | | Definition date: | 2021-05-14 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine |
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 | | 06M | | Name: | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one | | Formula: | C26 H25 N7 O2 S | | SMILES: | CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12 | | InChi: | InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1 | | Definition date: | 2021-06-03 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
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 | | V0A | | Name: | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione | | Formula: | C22 H27 N O5 | | SMILES: | C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C | | InChi: | InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1 | | Synonyms: | Tirandamycin C | | Definition date: | 2020-06-09 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione |
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 | | EWC | | Name: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C10 H14 N5 O9 P | | SMILES: | NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=O | | InChi: | InChI=1S/C10H14N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16H,1-2H2,(H,13,18,19)(H2,20,21,22)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1 | | Definition date: | 2020-02-12 | | Last modified: | 2021-06-04 | | Release date: | 2021-06-09 | | Identifier: | [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | | X8P | | Name: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium | | Formula: | C58 H62 N8 O3 Ru S | | SMILES: | C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2ccccc2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%10%11)C)=O | | InChi: | InChI=1S/C31H39N3O3S.C15H11N3.C12H12N2.Ru/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26 | | Definition date: | 2020-12-03 | | Last modified: | 2021-05-28 | | Release date: | 2021-06-02 | | Identifier: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)propyl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium |
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 | | UDJ | | Name: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one | | Formula: | C24 H31 N O | | SMILES: | c1ccncc1C=4C3(CCC5C2(CCC(=O)CC2CCC5C3CC=4)C)C | | InChi: | InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19-,21-,22-,23-,24+/m0/s1 | | Definition date: | 2020-05-08 | | Last modified: | 2021-05-21 | | Release date: | 2021-05-26 | | Identifier: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one |
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 | | Q5E | | Name: | 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione | | Formula: | C15 H13 Cl6 N O4 | | SMILES: | OC(=O)CCCCCN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl | | InChi: | InChI=1S/C15H13Cl6NO4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)22(12(8)26)5-3-1-2-4-6(23)24/h7-8H,1-5H2,(H,23,24)/t7-,8+,13+,14- | | Synonyms: | 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-
en-4-yl]hexanoic acid | | Definition date: | 2020-05-18 | | Last modified: | 2021-05-21 | | Release date: | 2021-05-26 | | Identifier: | 6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]hexanoic acid |
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 | | SJA | | Name: | Amorphadiene | | Formula: | C15 H24 | | SMILES: | C[CH]1CC[CH]([CH]2C=C(C)CC[CH]12)C(C)=C | | InChi: | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 | | Synonyms: | (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene | | Definition date: | 2020-03-09 | | Last modified: | 2021-05-21 | | Release date: | 2021-05-26 | | Identifier: | (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene |
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 | | YGM | | Name: | (but-3-en-1-yl)benzene | | Formula: | C10 H12 | | SMILES: | C=CCCc1ccccc1 | | InChi: | InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2 | | Definition date: | 2021-03-03 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | (but-3-en-1-yl)benzene |
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 | | ZNV | | Name: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Formula: | C9 H9 F O | | SMILES: | Fc1ccccc1OCC=C | | InChi: | InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2 | | Definition date: | 2021-05-12 | | Last modified: | 2021-05-14 | | Release date: | 2021-05-19 | | Identifier: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene |
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 | | WU7 | | Name: | (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium | | Formula: | C41 H82 N2 O6 P | | SMILES: | C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O | | InChi: | InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1 | | Synonyms: | N-oleoylsphingosine-1-phosphocholine | | Definition date: | 2020-11-13 | | Last modified: | 2021-04-30 | | Release date: | 2021-05-05 | | Identifier: | (4S,7S,17Z)-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~-phosphahexacos-17-en-1-aminium |
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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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 | | YNV | | Name: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one | | Formula: | C42 H60 O4 | | SMILES: | O=C1CCC2(C)C3CCC4(C)C(O)CCC4C3C(CC2=C1)CC=C/CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3O)C21 | | InChi: | InChI=1S/C42H60O4/c1-39-17-13-29(43)23-27(39)21-25(37-31-9-11-35(45)41(31,3)19-15-33(37)39)7-5-6-8-26-22-28-24-30(44)14-18-40(28,2)34-16-20-42(4)32(38(26)34)10-12-36(42)46/h5-6,23-26,31-38,45-46H,7-22H2,1-4H3/b6-5-/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1 | | Definition date: | 2021-03-15 | | Last modified: | 2021-04-23 | | Release date: | 2021-04-28 | | Identifier: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one |
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 | | WBG | | Name: | 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C30 H27 N5 O2 | | SMILES: | c1cnc(cc1)NC5=C(C(n3c(c(c(c2ccccc2)n3)C4=CCCCC4)N5)=O)c6ccc(cc6)OC | | InChi: | InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,33H,2,4-5,11H2,1H3,(H,31,32) | | Definition date: | 2020-10-07 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | GX6 | | Name: | N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide | | Formula: | C23 H18 F3 N5 O2 | | SMILES: | CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F | | InChi: | InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1 | | Definition date: | 2020-10-01 | | Last modified: | 2021-03-26 | | Release date: | 2021-03-31 | | Identifier: | ~{N}-[3-[(9~{S})-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide |
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