| 9VK | Name: | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | Formula: | C24 H31 N O3 S | SMILES: | Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O | InChi: | InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1 | Definition date: | 2017-07-18 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
|
| 9VN | Name: | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | Formula: | C24 H31 N O3 S | SMILES: | Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O | InChi: | InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1 | Definition date: | 2017-07-18 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
|
| 9XN | Name: | Phosphoramidothioic O,O-acid | Formula: | H4 N O2 P S | SMILES: | N[P](O)(O)=S | InChi: | InChI=1S/H4NO2PS/c1-4(2,3)5/h(H4,1,2,3,5) | Definition date: | 2017-07-27 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 |
|
| 9ZZ | Name: | Erythrosin | Formula: | C20 H8 I4 O5 | SMILES: | OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I | InChi: | InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) | Definition date: | 2017-08-07 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid |
|
| 97H | Name: | 2-(3-aminophenyl)-3~{H}-quinazolin-4-one | Formula: | C14 H11 N3 O | SMILES: | Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2 | InChi: | InChI=1S/C14H11N3O/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18) | Definition date: | 2017-04-27 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-(3-aminophenyl)-3~{H}-quinazolin-4-one |
|
| 97K | Name: | 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one | Formula: | C15 H10 N4 O | SMILES: | O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3 | InChi: | InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20) | Definition date: | 2017-04-27 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one |
|
| 97Z | Name: | 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one | Formula: | C18 H17 N3 O2 | SMILES: | O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4 | InChi: | InChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22) | Definition date: | 2017-04-28 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one |
|
| 504 | Name: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide | Formula: | C26 H29 N5 O2 S | SMILES: | c1cc(cc(c1)CC(=O)Nc2scc(n2)c3cnc4c3cccn4)OCCCC5CCNCC5 | InChi: | InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32) | Definition date: | 2017-03-06 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide |
|
| 8UV | Name: | N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide | Formula: | C17 H16 N4 O2 S | SMILES: | COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3 | InChi: | InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22) | Definition date: | 2017-03-06 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide |
|
| 8WD | Name: | N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide | Formula: | C20 H30 N4 O4 S | SMILES: | NC1CCC(CC1)S(=O)(=O)N2C3CCC2CC(C3)NC(c5noc(C4CC4)c5)=O | InChi: | InChI=1S/C20H30N4O4S/c21-13-3-7-17(8-4-13)29(26,27)24-15-5-6-16(24)10-14(9-15)22-20(25)18-11-19(28-23-18)12-1-2-12/h11-17H,1-10,21H2,(H,22,25)/t13-,14-,15+,16-,17- | Definition date: | 2017-03-10 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | N-{(3-endo)-8-[(trans-4-aminocyclohexyl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide |
|
| 93D | Name: | (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol | Formula: | C9 H15 N4 O6 P | SMILES: | P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(O)(=O)O | InChi: | InChI=1S/C9H15N4O6P/c10-8-4(2-12-9(11)13-8)6-1-5(14)7(19-6)3-18-20(15,16)17/h2,5-7,14H,1,3H2,(H2,15,16,17)(H4,10,11,12,13)/t5-,6+,7+/m0/s1 | Definition date: | 2017-03-31 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol |
|
| C8Z | Name: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine | Formula: | C17 H17 N3 | SMILES: | C1C[CH](N(C1)c2ccnc3[nH]ccc23)c4ccccc4 | InChi: | InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)/t15-/m1/s1 | Definition date: | 2017-11-23 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
|
| C9B | Name: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine | Formula: | C16 H16 N4 O | SMILES: | C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34 | InChi: | InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1 | Definition date: | 2017-11-23 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine |
|
| C9E | Name: | Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate | Formula: | C10 H10 N2 O2 | SMILES: | CCOC(=O)c1ccnc2[nH]ccc12 | InChi: | InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12) | Definition date: | 2017-11-23 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | ethyl 1~{H}-pyrrolo[2,3-b]pyridine-4-carboxylate |
|
| C9Q | Name: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide | Formula: | C16 H14 Cl N3 O | SMILES: | CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1 | InChi: | InChI=1S/C16H14ClN3O/c1-2-18-16(21)14-9-13-12(6-7-19-15(13)20-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,21)(H,19,20) | Definition date: | 2017-11-23 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide |
|
| C9V | Name: | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron | Formula: | C82 H139 B F2 N2 O18 P2 | SMILES: | C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C | InChi: | InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1 | Definition date: | 2017-09-20 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron |
|
| D0W | Name: | Sampatrilat-Asp | Formula: | C25 H33 N3 O10 | SMILES: | CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O | InChi: | InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1 | Definition date: | 2017-12-15 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid |
|
| D0Z | Name: | Sampatrilat | Formula: | C26 H40 N4 O9 S | SMILES: | C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O | InChi: | InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1 | Definition date: | 2017-12-15 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid |
|
| 8NZ | Name: | 5-bromanyl-1~{H}-indole-3-carboxylic acid | Formula: | C9 H6 Br N O2 | SMILES: | OC(=O)c1c[nH]c2ccc(Br)cc12 | InChi: | InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13) | Definition date: | 2017-02-14 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 5-bromanyl-1~{H}-indole-3-carboxylic acid |
|
| 8O5 | Name: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide | Formula: | C30 H36 N4 O5 | SMILES: | O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4 | InChi: | InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1 | Definition date: | 2017-02-14 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide |
|
| 8O8 | Name: | ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide | Formula: | C22 H23 N3 O | SMILES: | CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[CH]4CCNC4 | InChi: | InChI=1S/C22H23N3O/c1-25(15-18-6-4-5-16-13-24-12-10-19(16)18)22(26)21-8-3-2-7-20(21)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14-15H2,1H3/t17-/m0/s1 | Definition date: | 2017-02-14 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | ~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide |
|
| 8RD | Name: | {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone | Formula: | C26 H30 F N7 O3 | SMILES: | c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F | InChi: | InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3 | Definition date: | 2017-03-03 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone |
|
| BU7 | Name: | (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | Formula: | C14 H15 N O2 S2 | SMILES: | CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S | InChi: | InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+ | Definition date: | 2017-08-25 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | (5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
|
| DX | Name: | [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C10 H13 N4 O8 P | SMILES: | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C(=O)NC(=O)N=C23 | InChi: | InChI=1S/C10H13N4O8P/c15-5-3-7(22-6(5)4-21-23(18,19)20)13-1-2-14-9(13)11-8(16)12-10(14)17/h1-2,5-7,15H,3-4H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 | Definition date: | 2016-07-19 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
|
| ECV | Name: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide | Formula: | C20 H18 F N3 O5 | SMILES: | CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3 | InChi: | InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1 | Definition date: | 2017-01-19 | Last modified: | 2018-03-02 | Release date: | 2018-03-07 | Identifier: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide |
|