 | | 6B5 | | Name: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one | | Formula: | C16 H12 O6 | | SMILES: | c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(c3O)O | | InChi: | InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 | | Synonyms: | 7,8-DIMETHYLALLOXAZINE | | Definition date: | 2016-03-01 | | Last modified: | 2020-06-17 | | Release date: | 2016-04-20 | | Identifier: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
|
 | | 6CE | | Name: | 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine | | Formula: | C20 H24 N7 O6 P S | | SMILES: | C3(C(C(CSP(NCCc2c1ccccc1nc2)(=O)O)OC3n4cnc5c4NC(=NC5=O)N)O)O | | InChi: | InChI=1S/C20H24N7O6PS/c21-20-25-17-14(18(30)26-20)23-9-27(17)19-16(29)15(28)13(33-19)8-35-34(31,32)24-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,28-29H,5-6,8H2,(H2,24,31,32)(H3,21,25,26,30)/t13-,15-,16-,19-/m1/s1 | | Synonyms: | TrpGMPS | | Definition date: | 2016-03-10 | | Last modified: | 2020-06-17 | | Release date: | 2017-03-15 | | Identifier: | 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine |
|
 | | 6CU | | Name: | (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole | | Formula: | C21 H26 N2 | | SMILES: | CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C | | InChi: | InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1 | | Synonyms: | 12-epi-fischerindole U | | Definition date: | 2016-03-14 | | Last modified: | 2020-06-17 | | Release date: | 2016-06-29 | | Identifier: | (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole |
|
 | | 6D7 | | Name: | (R)-orteronel | | Formula: | C18 H17 N3 O2 | | SMILES: | C3(c1cc2c(cc1)cc(C(NC)=O)cc2)(CCn4cncc34)O | | InChi: | InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1 | | Synonyms: | 6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide | | Definition date: | 2016-03-16 | | Last modified: | 2020-06-17 | | Release date: | 2017-03-15 | | Identifier: | 6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide |
|
 | | 6ET | | Name: | capsazepine | | Formula: | C19 H21 Cl N2 O2 S | | SMILES: | c12cc(c(O)cc1CCCN(C2)C(=S)NCCc3ccc(cc3)Cl)O | | InChi: | InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25) | | Synonyms: | N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide | | Definition date: | 2016-03-23 | | Last modified: | 2020-06-17 | | Release date: | 2016-05-25 | | Identifier: | N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide |
|
 | | 9RC | | Name: | 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine | | Formula: | C16 H18 N3 O10 P | | SMILES: | O=C1NC(=O)C(C)=CN1C2CC(O)C(O2)COP(Oc3ccc([N+]([O-])=O)cc3)(=O)O | | InChi: | InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1 | | Synonyms: | PNP-TMP | | Definition date: | 2018-06-28 | | Last modified: | 2020-06-17 | | Release date: | 2019-03-13 | | Identifier: | 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine |
|
 | | 9TG | | Name: | 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid | | Formula: | C15 H16 B N O5 S | | SMILES: | c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2 | | InChi: | InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1 | | Synonyms: | boronic acid transition state inhibitor EC04 | | Definition date: | 2017-06-07 | | Last modified: | 2020-06-17 | | Release date: | 2017-11-29 | | Identifier: | 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid |
|
 | | 9TJ | | Name: | 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid | | Formula: | C17 H17 B N4 O5 S | | SMILES: | C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3 | | InChi: | InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1 | | Synonyms: | boronic acid transition state inhibitor S03043 | | Definition date: | 2017-06-07 | | Last modified: | 2020-06-17 | | Release date: | 2017-11-29 | | Identifier: | 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid |
|
 | | 9TP | | Name: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol
-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside | | Formula: | C32 H32 O13 S | | SMILES: | O=C1OCC8C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3cc4C8OC6OC5COC(OC5C(O)C6O)c7sccc7 | | InChi: | InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 | | Synonyms: | Teniposide | | Definition date: | 2013-07-01 | | Last modified: | 2020-06-17 | | Release date: | 2013-07-24 | | Identifier: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside |
|
 | | 9V1 | | Name: | 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]
methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]pro
panoic acid | | Formula: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19-20,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1 | | Synonyms: | Billeverdin IXa, bound form | | Definition date: | 2017-06-13 | | Last modified: | 2020-06-17 | | Release date: | 2017-06-21 | | Identifier: | 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
|
 | | 9V5 | | Name: | 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene | | Formula: | C12 H8 Cl N O4 S | | SMILES: | [O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2 | | InChi: | InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H | | Synonyms: | BIS-TRIS BUFFER | | Definition date: | 2017-07-15 | | Last modified: | 2020-06-17 | | Release date: | 2017-10-25 | | Identifier: | 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene |
|
 | | 9X1 | | Name: | 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium} | | Formula: | C46 H38 Cl2 N4 | | SMILES: | c1(ccc(Cl)cc1)N(C)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c8ccc(C[n+]5ccc(c6c5cccc6)N(C)c7ccc(cc7)Cl)cc8 | | InChi: | InChI=1S/C46H38Cl2N4/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40/h3-30H,31-32H2,1-2H3/q+2 | | Synonyms: | TCD-717 | | Definition date: | 2017-06-21 | | Last modified: | 2020-06-17 | | Release date: | 2018-02-14 | | Identifier: | 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium} |
|
 | | 9X6 | | Name: | thiodiglycolic acid | | Formula: | C4 H6 O4 S | | SMILES: | O=C(O)CSCC(=O)O | | InChi: | InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) | | Synonyms: | 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid | | Definition date: | 2013-07-29 | | Last modified: | 2020-06-17 | | Release date: | 2014-02-26 | | Identifier: | 2,2'-sulfanediyldiacetic acid |
|
 | | 9XX | | Name: | (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate | | Formula: | C38 H74 O4 | | SMILES: | C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C | | InChi: | InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1 | | Synonyms: | (S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate | | Definition date: | 2018-08-29 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-14 | | Identifier: | (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate |
|
 | | 9XY | | Name: | Endoxifen | | Formula: | C25 H27 N O2 | | SMILES: | CNCCOc1ccc(cc1)C(=C(CC)c2ccccc2)c3ccc(cc3)O | | InChi: | InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- | | Synonyms: | 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol | | Definition date: | 2017-06-26 | | Last modified: | 2020-06-17 | | Release date: | 2017-10-11 | | Identifier: | 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol |
|
 | | 9Y3 | | Name: | (2Z)-3-phenylprop-2-enal | | Formula: | C9 H8 O | | SMILES: | c1cccc(c1)[C@H]=CC=O | | InChi: | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4- | | Synonyms: | Cis-Cinnamaldehyde | | Definition date: | 2018-08-29 | | Last modified: | 2020-06-17 | | Release date: | 2019-08-14 | | Identifier: | (2Z)-3-phenylprop-2-enal |
|
 | | 9Z7 | | Name: | (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1
',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione | | Formula: | C24 H25 N5 O4 | | SMILES: | c15ccccc1C4(C3(NC(C(=C/c2cncn2)N3C(C(=C4)OC)=O)=O)N5OC)C(C)([C@H]=C)C | | InChi: | InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1 | | Synonyms: | oxaline | | Definition date: | 2017-06-27 | | Last modified: | 2020-06-17 | | Release date: | 2018-07-04 | | Identifier: | (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione |
|
 | | 57M | | Name: | Muraymycin D2 | | Formula: | C37 H61 N11 O16 | | SMILES: | C(CNC(C(CC(C)C)NC(=O)C(C1NC(N)=NCC1)NC(=O)NC(C(C)C)C(=O)O)=O)CNC(C(OC2C(O)C(C(O2)CN)O)C3C(O)C(C(O3)N4C=CC(NC4=O)=O)O)C(O)=O | | InChi: | InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 | | Synonyms: | N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo
-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]am
ino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine | | Definition date: | 2015-08-07 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-02 | | Identifier: | N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine |
|
 | | 586 | | Name: | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES
ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE | | Formula: | C43 H51 F2 N5 O9 S | | SMILES: | O=C(NCc1ccccc1)C(NC(=O)C(OC)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)COc4cc(F)cc(F)c4)C(C)C | | InChi: | InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1 | | Synonyms: | N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5-
oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Definition date: | 2008-10-07 | | Last modified: | 2020-06-17 | | Identifier: | N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5-oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (non-preferred name) |
|
 | | 58P | | Name: | 1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1
H-indole-2-carbonitrile | | Formula: | C26 H27 F3 N6 O2 S | | SMILES: | c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5 | | InChi: | InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m0/s1 | | Synonyms: | MI-352 | | Definition date: | 2015-08-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-30 | | Identifier: | 1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
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 | | 58R | | Name: | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta
mide | | Formula: | C25 H24 F3 N7 O S | | SMILES: | c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N | | InChi: | InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33) | | Synonyms: | MI-389 | | Definition date: | 2015-08-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-30 | | Identifier: | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide |
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 | | 59Q | | Name: | 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine | | Formula: | C15 H13 F5 N6 S2 | | SMILES: | c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F | | InChi: | InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2 | | Synonyms: | MI-319 | | Definition date: | 2015-08-27 | | Last modified: | 2020-06-17 | | Release date: | 2015-09-09 | | Identifier: | 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
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 | | 59V | | Name: | 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine | | Formula: | C15 H12 F6 N6 S2 | | SMILES: | c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F | | InChi: | InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2 | | Synonyms: | MI-352 | | Definition date: | 2015-08-27 | | Last modified: | 2020-06-17 | | Release date: | 2016-07-06 | | Identifier: | 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine |
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 | | 59X | | Name: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine | | Formula: | C17 H22 F N5 S2 | | SMILES: | c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4 | | InChi: | InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3 | | Synonyms: | MI-836 | | Definition date: | 2015-08-27 | | Last modified: | 2020-06-17 | | Release date: | 2015-09-09 | | Identifier: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine |
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 | | 5A3 | | Name: | Methylenebisphosphonate inositol pentakisphosphate | | Formula: | C7 H21 O26 P7 | | SMILES: | O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)(O)O | | InChi: | InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4+,5+,6-,7+ | | Synonyms: | {[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid | | Definition date: | 2015-08-28 | | Last modified: | 2020-06-17 | | Release date: | 2016-08-10 | | Identifier: | {[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid |
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