 | | X3H | | Name: | PIRONETIN | | Formula: | C19 H34 O4 | | SMILES: | CC[CH]1CCC(=O)O[CH]1C[CH](O)[CH](C)[CH](OC)[CH](C)CC=CC | | InChi: | InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1 | | Definition date: | 2015-11-17 | | Last modified: | 2024-09-27 | | Release date: | 2016-05-18 | | Identifier: | (5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-4-methoxy-3,5-dimethyl-2-oxidanyl-non-7-enyl]oxan-2-one |
|
 | | YVM | | Name: | 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Formula: | C35 H43 F N4 O7 | | SMILES: | Fc1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC | | InChi: | InChI=1S/C35H43FN4O7/c1-3-19-46-20-17-31(41)39-29(22-25-10-12-27(36)13-11-25)35(45)40-30(21-24-8-6-5-7-9-24)34(44)38-28(14-15-32(42)47-4-2)23-26-16-18-37-33(26)43/h1,5-13,26,28-30H,4,14-23H2,2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,45)/t26-,28+,29+,30-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
|
 | | X3I | | Name: | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) | | Formula: | C28 H43 F O2 | | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C | | InChi: | InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1 | | Definition date: | 2022-10-26 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-15 | | Identifier: | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) |
|
 | | X3K | | Name: | N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide | | Formula: | C16 H13 N3 O | | SMILES: | C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23 | | InChi: | InChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20) | | Synonyms: | N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide | | Definition date: | 2023-05-31 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide |
|
 | | YVP | | Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide | | Formula: | C31 H40 N6 O5 | | SMILES: | CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1 | | InChi: | InChI=1S/C31H40N6O5/c1-3-18-42-19-16-28(39)35-26(20-23-11-6-4-7-12-23)29(40)37-27(21-24-13-8-5-9-14-24)30(41)36-25(22(2)38)15-10-17-34-31(32)33/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t25-,26+,27-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide |
|
 | | HFM | | Name: | 2-FORMYL-PROTOPORPHRYN IX | | Formula: | C33 H32 Fe N4 O5 | | SMILES: | O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=CO)C)C | | InChi: | InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26 | | Definition date: | 2003-09-23 | | Last modified: | 2024-09-27 | | Identifier: | {3,3'-[(7R,12Z)-7-ethenyl-12-(hydroxymethylidene)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron |
|
 | | YVV | | Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Formula: | C35 H44 N4 O7 | | SMILES: | C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC | | InChi: | InChI=1S/C35H44N4O7/c1-3-20-45-21-18-31(40)38-29(22-25-11-7-5-8-12-25)35(44)39-30(23-26-13-9-6-10-14-26)34(43)37-28(15-16-32(41)46-4-2)24-27-17-19-36-33(27)42/h1,5-14,27-30H,4,15-24H2,2H3,(H,36,42)(H,37,43)(H,38,40)(H,39,44)/t27-,28+,29+,30-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
|
 | | XZK | | Name: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide | | Formula: | C14 H10 Cl N3 O4 | | SMILES: | O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O | | InChi: | InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20) | | Definition date: | 2022-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-20 | | Identifier: | N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide |
|
 | | YVY | | Name: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide | | Formula: | C31 H39 N5 O6 | | SMILES: | CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1 | | InChi: | InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2022-10-12 | | Identifier: | N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide |
|
 | | YGX | | Name: | (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol | | Formula: | C7 H14 O6 | | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m0/s1 | | Definition date: | 2023-06-15 | | Last modified: | 2024-09-27 | | Release date: | 2023-10-04 | | Identifier: | (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol |
|
 | | YVZ | | Name: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C24 H37 F3 N4 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C | | InChi: | InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1 | | Definition date: | 2023-02-24 | | Last modified: | 2024-09-27 | | Release date: | 2024-07-24 | | Identifier: | (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
|
 | | YW0 | | Name: | methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate | | Formula: | C20 H27 N3 O4 | | SMILES: | C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O)OC)C=O | | InChi: | InChI=1S/C20H27N3O4/c1-3-4-5-6-7-8-9-10-11-19(25)21-17-12-14-18(15-13-17)23(16-24)22-20(26)27-2/h1,12-16H,4-11H2,2H3,(H,21,25)(H,22,26) | | Definition date: | 2023-06-22 | | Last modified: | 2024-09-27 | | Release date: | 2024-03-06 | | Identifier: | methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate |
|
 | | 29N | | Name: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one | | Formula: | C12 H21 N3 O3 | | SMILES: | O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC | | InChi: | InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3 | | Synonyms: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form | | Definition date: | 2013-09-12 | | Last modified: | 2024-09-27 | | Release date: | 2014-02-05 | | Identifier: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one |
|
 | | ZJU | | Name: | N-SUCCINYL-ASPARTIC ACID | | Formula: | C8 H11 N O7 | | SMILES: | OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O | | InChi: | InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1 | | Synonyms: | 2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid | | Definition date: | 2024-01-22 | | Last modified: | 2024-09-27 | | Release date: | 2024-04-24 | | Identifier: | 2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid |
|
 | | XZP | | Name: | (1R,2R)-2-aminocyclopentane-1-carboxylic acid | | Formula: | C6 H11 N O2 | | SMILES: | O=C(C1CCCC1N)O | | InChi: | InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1 | | Definition date: | 2017-05-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-02-21 | | Identifier: | (1R,2R)-2-aminocyclopentane-1-carboxylic acid |
|
 | | 29O | | Name: | N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) | | Formula: | C12 H12 Br3 N3 O3 | | SMILES: | O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr | | InChi: | InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21) | | Definition date: | 2013-09-12 | | Last modified: | 2024-09-27 | | Release date: | 2014-02-05 | | Identifier: | N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) |
|
 | | 29P | | Name: | 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid | | Formula: | C20 H24 N2 O9 | | SMILES: | O=C(O)CCc1c(nc(c1CC(=O)O)C)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O | | InChi: | InChI=1S/C20H24N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h15,21H,2-8H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1 | | Synonyms: | Dipyrromethanone | | Definition date: | 2013-09-12 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-02 | | Identifier: | 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid |
|
 | | ZK2 | | Name: | (2-methylphenyl)methanol | | Formula: | C8 H10 O | | SMILES: | Cc1ccccc1CO | | InChi: | InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 | | Definition date: | 2023-06-27 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-15 | | Identifier: | (2-methylphenyl)methanol |
|
 | | YHA | | Name: | Homocitrulline | | Formula: | C7 H15 N3 O3 | | SMILES: | NC(CCCCNC(N)=O)C(=O)O | | InChi: | InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 | | Synonyms: | N~6~-carbamoyl-L-lysine | | Definition date: | 2021-03-04 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-25 | | Identifier: | N~6~-carbamoyl-L-lysine |
|
 | | YWF | | Name: | gamma-aminobutenoic acid | | Formula: | C4 H7 N O2 | | SMILES: | NCC=CC(O)=O | | InChi: | InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+ | | Synonyms: | (E)-4-azanylbut-2-enoic acid | | Definition date: | 2023-06-22 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-05 | | Identifier: | (~{E})-4-azanylbut-2-enoic acid |
|
 | | ZK8 | | Name: | hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid | | Formula: | C16 H21 N2 O4 P | | SMILES: | CCCCCC[P](O)(=O)Oc1cccnc1c2ncccc2O | | InChi: | InChI=1S/C16H21N2O4P/c1-2-3-4-5-12-23(20,21)22-14-9-7-11-18-16(14)15-13(19)8-6-10-17-15/h6-11,19H,2-5,12H2,1H3,(H,20,21) | | Definition date: | 2023-06-27 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-05 | | Identifier: | hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphinic acid |
|
 | | YHD | | Name: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide | | Formula: | C20 H25 B N2 O3 | | SMILES: | O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C | | InChi: | InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1 | | Definition date: | 2021-03-08 | | Last modified: | 2024-09-27 | | Release date: | 2021-09-22 | | Identifier: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide |
|
 | | YWJ | | Name: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | | Formula: | C25 H34 N4 O5 | | SMILES: | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O | | InChi: | InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-21 | | Identifier: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
|
 | | HG7 | | Name: | (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide | | Formula: | C13 H21 N3 O2 | | SMILES: | CN(C)CCCNC(=O)[CH](N)c1cccc(O)c1 | | InChi: | InChI=1S/C13H21N3O2/c1-16(2)8-4-7-15-13(18)12(14)10-5-3-6-11(17)9-10/h3,5-6,9,12,17H,4,7-8,14H2,1-2H3,(H,15,18)/t12-/m0/s1 | | Definition date: | 2012-03-05 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide |
|
 | | 2A1 | | Name: | (2S)-2-aminopropan-1-ol | | Formula: | C3 H9 N O | | SMILES: | C[CH](N)CO | | InChi: | InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1 | | Definition date: | 2010-01-06 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-azanylpropan-1-ol |
|
