 | | 6HL | | Name: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one | | Formula: | C23 H22 N6 O | | SMILES: | c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N | | InChi: | InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1 | | Definition date: | 2016-04-12 | | Last modified: | 2016-08-12 | | Release date: | 2016-08-17 | | Identifier: | 1-{(3R)-3-[4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one |
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 | | 5OK | | Name: | Oxamflatin | | Formula: | C17 H14 N2 O4 S | | SMILES: | ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1 | | InChi: | InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+ | | Definition date: | 2015-10-29 | | Last modified: | 2016-07-22 | | Release date: | 2016-07-27 | | Identifier: | (~{E})-~{N}-oxidanyl-5-[3-(phenylsulfonylamino)phenyl]pent-2-en-4-ynamide |
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 | | 4SL | | Name: | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide | | Formula: | C27 H43 N3 O4 | | SMILES: | c1c(cccc1)C(C)(C)C(C(=O)NC(C(N(C(C(C)C)/C=C(C(=O)O)C)C)=O)C(C)(C)C)NC | | InChi: | InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16-/t20-,21-,22-/m1/s1 | | Definition date: | 2015-05-21 | | Last modified: | 2016-07-22 | | Release date: | 2016-07-27 | | Identifier: | N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4Z)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide |
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 | | ZFR | | Name: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one | | Formula: | C17 H24 O4 | | SMILES: | c1c(O)cc(cc1C=CCCCC(=O)CCCC(O)C)O | | InChi: | InChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1 | | Definition date: | 2015-06-29 | | Last modified: | 2016-06-24 | | Release date: | 2016-06-29 | | Identifier: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one |
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 | | ZGR | | Name: | 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid | | Formula: | C18 H24 O6 | | SMILES: | c1(C(=O)O)c(O)cc(cc1C=CCCCC(=O)CCCC(C)O)O | | InChi: | InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1 | | Definition date: | 2015-07-01 | | Last modified: | 2016-06-24 | | Release date: | 2016-06-29 | | Identifier: | 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid |
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 | | T0R | | Name: | Toremifene | | Formula: | C26 H28 Cl N O | | SMILES: | c3cc(C(=C(/CCCl)c1ccccc1)/c2ccccc2)ccc3OCCN(C)C | | InChi: | InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- | | Definition date: | 2016-05-04 | | Last modified: | 2016-06-24 | | Release date: | 2016-06-29 | | Identifier: | 2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine |
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 | | 4XN | | Name: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one | | Formula: | C28 H29 N5 O2 | | SMILES: | c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7 | | InChi: | InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1 | | Definition date: | 2015-06-17 | | Last modified: | 2016-06-17 | | Release date: | 2016-06-22 | | Identifier: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one |
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 | | 67C | | Name: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide | | Formula: | C20 H21 N3 O2 | | SMILES: | CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C | | InChi: | InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3 | | Definition date: | 2016-02-10 | | Last modified: | 2016-06-03 | | Release date: | 2016-06-08 | | Identifier: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide |
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 | | 6NL | | Name: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one | | Formula: | C19 H18 O6 | | SMILES: | COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC | | InChi: | InChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+ | | Definition date: | 2016-05-11 | | Last modified: | 2016-06-03 | | Release date: | 2016-06-08 | | Identifier: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one |
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 | | 4C4 | | Name: | Myxopyronin B | | Formula: | C24 H33 N O6 | | SMILES: | C=1(C(OC(=CC=1O)C(C)CC[C@H]=[C@H]NC(=O)OC)=O)C(=O)C(C)=[C@H]C=C(/C)CCCC | | InChi: | InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1 | | Definition date: | 2015-02-26 | | Last modified: | 2016-03-18 | | Release date: | 2015-03-11 | | Identifier: | methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate |
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 | | ONX | | Name: | N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide | | Formula: | C40 H79 N O2 | | SMILES: | CCCCCCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C=CCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H79NO2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-40(43)41-38(3)39(42)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h34,36,38-39,42H,4-33,35,37H2,1-3H3,(H,41,43)/b36-34+/t38-,39+/m1/s1 | | Definition date: | 2015-09-30 | | Last modified: | 2016-03-18 | | Release date: | 2016-03-23 | | Identifier: | N-[(2R,3S)-3-oxidanylicos-4-en-2-yl]icosanamide |
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 | | 48H | | Name: | 2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid | | Formula: | C17 H24 N6 O14 P2 | | SMILES: | O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C | | InChi: | InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1 | | Definition date: | 2015-02-12 | | Last modified: | 2016-03-04 | | Release date: | 2016-03-09 | | Identifier: | (3R,5R,8R,10E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-10-en-13-oic acid 3,5-dioxide (non-preferred name) |
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 | | 48N | | Name: | (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid | | Formula: | C17 H24 N6 O14 P2 | | SMILES: | O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C | | InChi: | InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1 | | Definition date: | 2015-02-12 | | Last modified: | 2016-03-04 | | Release date: | 2016-03-09 | | Identifier: | (3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name) |
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 | | 7F1 | | Name: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide | | Formula: | C36 H46 N6 O6 S | | SMILES: | CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O | | InChi: | InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1 | | Definition date: | 2015-11-04 | | Last modified: | 2016-02-26 | | Release date: | 2016-03-02 | | Identifier: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide |
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 | | 5TW | | Name: | 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA | | Formula: | C43 H66 N7 O18 P3 S | | SMILES: | C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67 | | InChi: | InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30?,33?,34?,35?,39?,42-,43+/m0/s1 | | Definition date: | 2015-12-01 | | Last modified: | 2016-02-12 | | Release date: | 2016-02-17 | | Identifier: | ~{S}-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{S})-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] (2~{S})-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate |
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 | | 1UC | | Name: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid | | Formula: | C7 H7 N O5 | | SMILES: | O=C(O)C(=C(/C=CC=O)C(=O)O)/N | | InChi: | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+ | | Definition date: | 2013-06-05 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid |
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 | | H79 | | Name: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron | | Formula: | C20 H15 Fe N4 O2 | | SMILES: | C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4 | | InChi: | InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11 | | Definition date: | 2016-01-13 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron |
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 | | IPJ | | Name: | 4-hydroxy-chalcone | | Formula: | C15 H12 O2 | | SMILES: | Oc1ccc(cc1)C=CC(=O)c2ccccc2 | | InChi: | InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ | | Definition date: | 2015-11-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | (~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one |
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 | | 5UT | | Name: | 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one | | Formula: | C22 H29 Cl N4 O3 | | SMILES: | CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl | | InChi: | InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3 | | Definition date: | 2015-12-03 | | Last modified: | 2016-01-08 | | Release date: | 2016-01-13 | | Identifier: | 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one |
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 | | 45H | | Name: | beta,beta-carotene-4,4'-dione | | Formula: | C40 H52 O2 | | SMILES: | O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]C=CC=C(C=CC=C(C=CC=2C(C)(CCC(=O)C=2C)C)C)C)C)C | | InChi: | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | | Synonyms: | Isomer of Canthaxanthin | | Definition date: | 2015-02-09 | | Last modified: | 2015-12-21 | | Release date: | 2015-07-15 | | Identifier: | beta,beta-carotene-4,4'-dione |
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 | | 3IH | | Name: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Formula: | C35 H48 N6 O8 | | SMILES: | n1c(cc(o1)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=CC(=O)OCc2ccccc2)CC3CCNC3=O | | InChi: | InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1 | | Synonyms: | (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER | | Definition date: | 2005-08-22 | | Last modified: | 2015-12-07 | | Identifier: | N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide |
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 | | 48Q | | Name: | ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide | | Formula: | C39 H52 N4 O4 | | SMILES: | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4 | | InChi: | InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1 | | Definition date: | 2015-02-13 | | Last modified: | 2015-12-04 | | Release date: | 2015-12-09 | | Identifier: | ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide |
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 | | 57H | | Name: | prop-2-en-1-ylphosphonic acid | | Formula: | C3 H7 O3 P | | SMILES: | P(O)(O)(=O)CC=C | | InChi: | InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2H,1,3H2,(H2,4,5,6) | | Definition date: | 2015-08-07 | | Last modified: | 2015-12-04 | | Release date: | 2015-12-09 | | Identifier: | prop-2-en-1-ylphosphonic acid |
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 | | 4WM | | Name: | (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol | | Formula: | C16 H31 N O4 Se | | SMILES: | N(C(O)OC(C)(C)C)C(CCC(O)O)C[Se]C1C=CCCC1 | | InChi: | InChI=1S/C16H31NO4Se/c1-16(2,3)21-15(20)17-12(9-10-14(18)19)11-22-13-7-5-4-6-8-13/h5,7,12-15,17-20H,4,6,8-11H2,1-3H3/t12-,13-,15+/m1/s1 | | Definition date: | 2015-06-12 | | Last modified: | 2015-11-13 | | Release date: | 2015-11-18 | | Identifier: | (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol |
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 | | SVP | | Name: | chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium | | Formula: | C29 H46 Cl N3 O2 P Pd S | | SMILES: | C4(CCCCC(NCCP(C(C)(C)C)([Pd]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)NC3CS4 | | InChi: | InChI=1S/C20H38N3O2PS.C9H8.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17 | | Definition date: | 2015-07-23 | | Last modified: | 2015-10-30 | | Release date: | 2015-11-04 | | Identifier: | chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium |
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