| 6H1 | Name: | 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol | Formula: | C15 H11 F3 O3 | SMILES: | c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O | InChi: | InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2 | Definition date: | 2016-04-08 | Last modified: | 2024-09-27 | Release date: | 2016-05-04 | Identifier: | 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol |
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| 6H3 | Name: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide | Formula: | C24 H28 Cl N7 O | SMILES: | c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl | InChi: | InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30) | Definition date: | 2016-04-08 | Last modified: | 2024-09-27 | Release date: | 2017-02-15 | Identifier: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide |
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| 6H4 | Name: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Formula: | C24 H25 Cl N6 O2 | SMILES: | c2c(ccc(N1CCN(C)CC1)c2)Nc4ncc(Cl)c(Oc3ccccc3NC(C=C)=O)n4 | InChi: | InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29) | Definition date: | 2016-04-08 | Last modified: | 2024-09-27 | Release date: | 2017-02-15 | Identifier: | N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
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| 6HF | Name: | N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | Formula: | C26 H27 N7 O2 | SMILES: | CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5 | InChi: | InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31) | Synonyms: | CPT-1691 | Definition date: | 2016-04-11 | Last modified: | 2024-09-27 | Release date: | 2017-02-15 | Identifier: | N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
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| 6HJ | Name: | (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one | Formula: | C22 H23 N7 O | SMILES: | c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N | InChi: | InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1 | Definition date: | 2016-04-12 | Last modified: | 2024-09-27 | Release date: | 2016-08-17 | Identifier: | 1-{(3R)-3-[4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one |
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| 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: | 2024-09-27 | 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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| 6J9 | Name: | 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine | Formula: | C10 H13 N5 | SMILES: | c2(c1c(ncc1)ncn2)N3CCNCC3 | InChi: | InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14) | Definition date: | 2016-04-14 | Last modified: | 2024-09-27 | Release date: | 2016-07-20 | Identifier: | 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine |
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| 6KF | Name: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) | Formula: | C39 H44 N6 O5 | SMILES: | N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-] | InChi: | InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1 | Definition date: | 2016-04-22 | Last modified: | 2024-09-27 | Release date: | 2016-08-03 | Identifier: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name) |
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| 6KG | Name: | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide | Formula: | C37 H54 N6 O5 | SMILES: | c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-] | InChi: | InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1 | Definition date: | 2016-04-22 | Last modified: | 2024-09-27 | Release date: | 2016-08-03 | Identifier: | Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide |
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| 6KM | Name: | S-propanoyl-L-cysteine | Formula: | C6 H11 N O3 S | SMILES: | NC(CSC(CC)=O)C(=O)O | InChi: | InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 | Definition date: | 2016-04-22 | Last modified: | 2024-09-27 | Release date: | 2017-03-01 | Identifier: | S-propanoyl-L-cysteine |
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| 6KZ | Name: | N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide | Formula: | C23 H33 N5 O5 | SMILES: | O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C | InChi: | InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1 | Definition date: | 2013-12-06 | Last modified: | 2024-09-27 | Release date: | 2014-02-26 | Identifier: | N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide |
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| 6L3 | Name: | methyl 2,4,6-trimethylbenzoate | Formula: | C11 H14 O2 | SMILES: | Cc1c(c(cc(c1)C)C)C(=O)OC | InChi: | InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3 | Definition date: | 2016-04-26 | Last modified: | 2024-09-27 | Release date: | 2016-05-04 | Identifier: | methyl 2,4,6-trimethylbenzoate |
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| 6L4 | Name: | ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide | Formula: | C17 H15 Cl N6 O2 | SMILES: | Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1 | InChi: | InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23) | Synonyms: | N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide | Definition date: | 2016-04-26 | Last modified: | 2024-09-27 | Release date: | 2017-02-15 | Identifier: | ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| 6L5 | Name: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) | Formula: | C20 H28 N8 O8 | SMILES: | n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O | InChi: | InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1 | Definition date: | 2016-04-27 | Last modified: | 2024-09-27 | Release date: | 2016-05-11 | Identifier: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) |
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| 6L8 | Name: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide | Formula: | C17 H12 F6 N6 O | SMILES: | c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1 | Definition date: | 2016-04-28 | Last modified: | 2024-09-27 | Release date: | 2016-06-29 | Identifier: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide |
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| 6L9 | Name: | [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid | Formula: | C6 H10 N2 O5 | SMILES: | OC(C(C(=O)O)CC(C(=O)N)N)=O | InChi: | InChI=1S/C6H10N2O5/c7-3(4(8)9)1-2(5(10)11)6(12)13/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 | Definition date: | 2016-04-28 | Last modified: | 2024-09-27 | Release date: | 2017-05-10 | Identifier: | [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid |
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| 6LN | Name: | ethane-1,2-dithiol | Formula: | C2 H6 S2 | SMILES: | C(S)CS | InChi: | InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 | Definition date: | 2016-05-02 | Last modified: | 2024-09-27 | Release date: | 2016-08-10 | Identifier: | ethane-1,2-dithiol |
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| 6M4 | Name: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium | Formula: | C7 H8 B O3 | SMILES: | c1c2c(ccc1)[B+](OC2)(O)O | InChi: | InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1 | Definition date: | 2016-05-04 | Last modified: | 2024-09-27 | Release date: | 2016-10-19 | Identifier: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium |
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| 6M6 | Name: | S-[(2-phenylethyl)carbamothioyl]-L-cysteine | Formula: | C12 H16 N2 O2 S2 | SMILES: | S(C(NCCc1ccccc1)=S)CC(C(O)=O)N | InChi: | InChI=1S/C12H16N2O2S2/c13-10(11(15)16)8-18-12(17)14-7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1 | Definition date: | 2016-05-05 | Last modified: | 2024-09-27 | Release date: | 2016-10-12 | Identifier: | S-[(2-phenylethyl)carbamothioyl]-L-cysteine |
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| 6M9 | Name: | 2,1-benzoxaborol-1(3H)-ol | Formula: | C7 H7 B O2 | SMILES: | c21B(OCc1cccc2)O | InChi: | InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2 | Definition date: | 2016-05-05 | Last modified: | 2024-09-27 | Release date: | 2016-10-19 | Identifier: | 2,1-benzoxaborol-1(3H)-ol |
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| 6ML | Name: | oxygen-damaged SF4 | Formula: | Fe4 O2 S4 | SMILES: | S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2 | InChi: | InChI=1S/4Fe.2O.H2S.3S/h | Definition date: | 2016-05-09 | Last modified: | 2024-09-27 | Release date: | 2017-03-22 |
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| 6N5 | Name: | ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide | Formula: | C36 H43 N3 O6 | SMILES: | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1 | InChi: | InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1 | Definition date: | 2016-05-30 | Last modified: | 2024-09-27 | Release date: | 2016-11-09 | Identifier: | ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide |
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| 6NA | Name: | HEXANOIC ACID | Formula: | C6 H12 O2 | SMILES: | O=C(O)CCCCC | InChi: | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) | Definition date: | 2006-07-05 | Last modified: | 2024-09-27 | Identifier: | hexanoic acid |
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| 6NV | Name: | ~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide | Formula: | C36 H43 N3 O6 | SMILES: | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1 | InChi: | InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24-,31+,32+,33+/m1/s1 | Definition date: | 2016-05-30 | Last modified: | 2024-09-27 | Release date: | 2016-11-09 | Identifier: | ~{N}-[(2~{R})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide |
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| 6O2 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate | Formula: | C18 H18 N6 O6 S | SMILES: | N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 | InChi: | InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 | Synonyms: | ABPA3 | Definition date: | 2016-05-30 | Last modified: | 2024-09-27 | Release date: | 2017-06-14 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate |
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