 | | 3S2 | | Name: | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid | | Formula: | C11 H22 N4 O5 S | | SMILES: | O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1 | | InChi: | InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1 | | Definition date: | 2011-05-17 | | Last modified: | 2024-09-27 | | Identifier: | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid |
|
 | | K4Q | | Name: | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate | | Formula: | C11 H21 N O3 | | SMILES: | CCCCCCCC(=O)OC[CH](N)C=O | | InChi: | InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(14)15-9-10(12)8-13/h8,10H,2-7,9,12H2,1H3/t10-/m1/s1 | | Definition date: | 2019-04-24 | | Last modified: | 2024-09-27 | | Release date: | 2021-03-10 | | Identifier: | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate |
|
 | | K5H | | Name: | (2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid | | Formula: | C6 H10 F3 N O4 S | | SMILES: | N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O | | InChi: | InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1 | | Definition date: | 2019-04-26 | | Last modified: | 2024-09-27 | | Release date: | 2019-07-31 | | Identifier: | (2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid |
|
 | | 3TY | | Name: | 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE | | Formula: | C16 H17 N3 O4 | | SMILES: | O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C(=O)O)N | | InChi: | InChI=1S/C16H17N3O4/c17-12(16(22)23)6-11-7-13(15(21)8-14(11)20)19-18-9-10-4-2-1-3-5-10/h1-5,7-8,12,18,21H,6,9,17H2,(H,22,23)/b19-13+/t12-/m0/s1 | | Definition date: | 2004-08-11 | | Last modified: | 2024-09-27 | | Identifier: | 3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine |
|
 | | 3U0 | | Name: | 2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid | | Formula: | C10 H13 N3 O2 | | SMILES: | NC(=N)NCc1ccc(CC(O)=O)cc1 | | InChi: | InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-7(2-4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13) | | Synonyms: | 2-[4-[(diaminomethylideneamino)methyl]phenyl]acetic acid | | Definition date: | 2014-10-24 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-19 | | Identifier: | 2-[4-(carbamimidamidomethyl)phenyl]ethanoic acid |
|
 | | 3U2 | | Name: | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide | | Formula: | C14 H19 N O4 | | SMILES: | O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2 | | InChi: | InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1 | | Definition date: | 2014-10-29 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-12 | | Identifier: | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide |
|
 | | 3U3 | | Name: | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide | | Formula: | C9 H17 N O4 | | SMILES: | O=C(NC1C(C(O)C(O)C(O)C1)C)C | | InChi: | InChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1 | | Definition date: | 2014-10-29 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-05 | | Identifier: | N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide |
|
 | | 3U7 | | Name: | 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid | | Formula: | C16 H16 Cl2 N2 O4 | | SMILES: | O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2 | | InChi: | InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23) | | Definition date: | 2014-10-30 | | Last modified: | 2024-09-27 | | Release date: | 2015-05-20 | | Identifier: | 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
|
 | | 3U8 | | Name: | 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid | | Formula: | C16 H17 Cl N2 O4 | | SMILES: | O=C(c1ccc(OCCCC(=O)O)c(Cl)c1)CCc2nccn2 | | InChi: | InChI=1S/C16H17ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3,5,7-8,10H,1-2,4,6,9H2,(H,18,19)(H,21,22) | | Definition date: | 2014-10-30 | | Last modified: | 2024-09-27 | | Release date: | 2015-05-20 | | Identifier: | 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid |
|
 | | 3UB | | Name: | propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate | | Formula: | C13 H20 N O5 P | | SMILES: | O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C | | InChi: | InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1 | | Definition date: | 2011-10-31 | | Last modified: | 2024-09-27 | | Identifier: | propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate |
|
 | | 3UM | | Name: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid | | Formula: | C20 H30 O4 | | SMILES: | O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3 | | InChi: | InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1 | | Definition date: | 2014-11-05 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid |
|
 | | K76 | | Name: | (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one | | Formula: | C16 H10 F8 N4 O | | SMILES: | O=C(C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3 | | InChi: | InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+ | | Definition date: | 2014-11-07 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-15 | | Identifier: | (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one |
|
 | | 3V2 | | Name: | [(1R)-1-aminopropyl]phosphonic acid | | Formula: | C3 H10 N O3 P | | SMILES: | O=P(O)(O)C(N)CC | | InChi: | InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1 | | Definition date: | 2014-11-09 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-11 | | Identifier: | [(1R)-1-aminopropyl]phosphonic acid |
|
 | | 3V3 | | Name: | 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid | | Formula: | C11 H23 N O6 | | SMILES: | O=C(O)CCOCCOCCOCCOCCN | | InChi: | InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14) | | Definition date: | 2014-11-09 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-11 | | Identifier: | 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid |
|
 | | 3V5 | | Name: | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline | | Formula: | C11 H19 N3 O4 S | | SMILES: | O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C | | InChi: | InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1 | | Synonyms: | olivanic acid analog, open from | | Definition date: | 2014-11-05 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-29 | | Identifier: | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline |
|
 | | 3V7 | | Name: | 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol | | Formula: | C6 H11 N3 O2 | | SMILES: | OCCCn1nnc(c1)CO | | InChi: | InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2 | | Definition date: | 2014-11-11 | | Last modified: | 2024-09-27 | | Release date: | 2015-03-04 | | Identifier: | 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol |
|
 | | 3V8 | | Name: | (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline | | Formula: | C10 H14 N4 O4 | | SMILES: | O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2 | | InChi: | InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1 | | Definition date: | 2014-11-12 | | Last modified: | 2024-09-27 | | Release date: | 2015-03-04 | | Identifier: | (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline |
|
 | | K7K | | Name: | 2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal | | Formula: | C19 H26 N3 O6 P | | SMILES: | CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c2ncccc2O | | InChi: | InChI=1S/C19H26N3O6P/c1-2-3-4-5-12-29(26,27-13-14(20)19(24)25)28-16-9-7-11-22-18(16)17-15(23)8-6-10-21-17/h6-11,14,23H,2-5,12-13,20H2,1H3,(H,24,25)/t14-,29-/m0/s1 | | Definition date: | 2019-05-01 | | Last modified: | 2024-09-27 | | Release date: | 2019-12-25 | | Identifier: | (2~{S})-2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanoic acid |
|
 | | 3VF | | Name: | N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide | | Formula: | C24 H20 Cl2 N4 O3 | | SMILES: | N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3 | | InChi: | InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32) | | Definition date: | 2014-11-13 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide |
|
 | | 3VJ | | Name: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide | | Formula: | C22 H23 Cl2 N3 O4 | | SMILES: | Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C | | InChi: | InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6- | | Definition date: | 2014-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide |
|
 | | 3VK | | Name: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide | | Formula: | C22 H34 Cl2 N4 O5 S | | SMILES: | Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC | | InChi: | InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1 | | Definition date: | 2014-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide |
|
 | | 3VT | | Name: | [(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid | | Formula: | C15 H15 B N2 O5 | | SMILES: | O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C | | InChi: | InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1 | | Definition date: | 2014-11-19 | | Last modified: | 2024-09-27 | | Release date: | 2015-08-05 | | Identifier: | [(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid |
|
 | | 3VU | | Name: | {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid | | Formula: | C13 H14 B N3 O5 S | | SMILES: | O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C | | InChi: | InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1 | | Definition date: | 2014-11-19 | | Last modified: | 2024-09-27 | | Release date: | 2015-08-05 | | Identifier: | {(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid |
|
 | | K85 | | Name: | propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate | | Formula: | C16 H18 F3 N3 O3 | | SMILES: | FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2 | | InChi: | InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3 | | Synonyms: | KPT-185 | | Definition date: | 2012-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-12 | | Identifier: | propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate |
|
 | | 3W9 | | Name: | 4-(diethylamino)benzaldehyde | | Formula: | C11 H15 N O | | SMILES: | O=Cc1ccc(N(CC)CC)cc1 | | InChi: | InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | | Definition date: | 2014-11-24 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | 4-(diethylamino)benzaldehyde |
|
