 | | A1A3Y | | Name: | 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine | | Formula: | C8 H18 N2 | | SMILES: | CC1(C)CCCN1CCN | | InChi: | InChI=1S/C8H18N2/c1-8(2)4-3-6-10(8)7-5-9/h3-7,9H2,1-2H3 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | 2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine |
|
 | | A1A3Z | | Name: | N,N-diethyl-2-methylbenzamide | | Formula: | C12 H17 N O | | SMILES: | Cc1ccccc1C(=O)N(CC)CC | | InChi: | InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N,N-diethyl-2-methylbenzamide |
|
 | | A1A4A | | Name: | (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide | | Formula: | C9 H13 N3 O2 S | | SMILES: | O=C(Nc1nnc(CC)s1)C1CCCO1 | | InChi: | InChI=1S/C9H13N3O2S/c1-2-7-11-12-9(15-7)10-8(13)6-4-3-5-14-6/h6H,2-5H2,1H3,(H,10,12,13) | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide |
|
 | | A1A4B | | Name: | [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone | | Formula: | C11 H16 N2 O S | | SMILES: | O=C(N1CCCCC1C)c1scnc1C | | InChi: | InChI=1S/C11H16N2OS/c1-8-5-3-4-6-13(8)11(14)10-9(2)12-7-15-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1 | | Definition date: | 2024-08-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | [(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone |
|
 | | A1BAF | | Name: | N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide | | Formula: | C70 H83 Cl2 F6 N9 O15 | | SMILES: | Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)N(C)C(C)C2)c(NC(=O)C2=CNC(=O)C=C2C(F)(F)F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1 | | InChi: | InChI=1S/C70H83Cl2F6N9O15/c1-44-42-87(43-45(2)86(44)3)62-12-6-46(36-61(62)85-68(92)52-40-83-65(90)38-54(52)70(76,77)78)51-34-48(5-9-56(51)73)67(91)81-15-17-95-19-21-97-23-25-99-27-29-101-31-33-102-32-30-100-28-26-98-24-22-96-20-18-94-16-14-80-64(89)13-11-59-66(50-8-7-49(71)37-58(50)75)53(41-82-59)69(93)84-60(39-63(79)88)47-4-10-57(74)55(72)35-47/h4-13,34-38,40-41,44-45,60,82H,14-33,39,42-43H2,1-3H3,(H2,79,88)(H,80,89)(H,81,91)(H,83,90)(H,84,93)(H,85,92)/b13-11+/t44-,45+,60-/m0/s1 | | Synonyms: | OICR-41114 | | Definition date: | 2024-09-25 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide |
|
 | | A1BBA | | Name: | (1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol | | Formula: | C14 H18 N3 O7 P | | SMILES: | OP(=O)(O)OCC1OC(CC1O)c1cc(C)c2N=C(N)NC(=O)c2c1 | | InChi: | InChI=1S/C14H18N3O7P/c1-6-2-7(3-8-12(6)16-14(15)17-13(8)19)10-4-9(18)11(24-10)5-23-25(20,21)22/h2-3,9-11,18H,4-5H2,1H3,(H2,20,21,22)(H3,15,16,17,19)/t9-,10+,11+/m0/s1 | | Definition date: | 2024-09-29 | | Last modified: | 2024-11-01 | | Release date: | 2024-11-06 | | Identifier: | (1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
|
 | | COD | | Name: | DEPHOSPHO COENZYME A | | Formula: | C21 H35 N7 O13 P2 S | | SMILES: | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1 | | Definition date: | 1999-07-29 | | Last modified: | 2024-10-29 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name) |
|
 | | XQ8 | | Name: | Geniposidic acid | | Formula: | C16 H22 O10 | | SMILES: | OC[CH]1O[CH](O[CH]2OC=C([CH]3CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 | | Definition date: | 2023-11-08 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1~{S},4~{a}~{S},7~{a}~{S})-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
|
 | | Y78 | | Name: | 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine | | Formula: | C17 H18 N4 O | | SMILES: | Cc1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1 | | InChi: | InChI=1S/C17H18N4O/c1-11-4-7-14(8-5-11)17-19-16(13(3)20-21-17)18-10-15-9-6-12(2)22-15/h4-9H,10H2,1-3H3,(H,18,19,21) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine |
|
 | | Y7B | | Name: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide | | Formula: | C24 H26 N4 O3 | | SMILES: | CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5 | | InChi: | InChI=1S/C24H26N4O3/c1-16(29)28-9-8-23-21(15-28)20-14-17(2-7-22(20)26-23)24(30)25-18-3-5-19(6-4-18)27-10-12-31-13-11-27/h2-7,14,26H,8-13,15H2,1H3,(H,25,30) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide |
|
 | | Y7F | | Name: | 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide | | Formula: | C16 H13 N5 O2 S2 | | SMILES: | Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4 | | InChi: | InChI=1S/C16H13N5O2S2/c1-21-11(6-7-18-21)15(22)17-9-10-4-5-13(25-10)16-19-14(20-23-16)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,22) | | Definition date: | 2023-11-23 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide |
|
 | | XUQ | | Name: | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol | | Formula: | C10 H20 O | | SMILES: | CC(C)C1CCC(C)CC1O | | InChi: | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 | | Synonyms: | L-menthol | | Definition date: | 2023-11-13 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol |
|
 | | XVT | | Name: | (2R)-2-methyl-1,3-thiazolidine | | Formula: | C4 H9 N S | | SMILES: | CC1NCCS1 | | InChi: | InChI=1S/C4H9NS/c1-4-5-2-3-6-4/h4-5H,2-3H2,1H3/t4-/m1/s1 | | Definition date: | 2023-11-14 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2R)-2-methyl-1,3-thiazolidine |
|
 | | X79 | | Name: | (Prop-2-ynylthio)acetic acid | | Formula: | C5 H6 O2 S | | SMILES: | O=C(O)CSCC#C | | InChi: | InChI=1S/C5H6O2S/c1-2-3-8-4-5(6)7/h1H,3-4H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(prop-2-yn-1-yl)sulfanyl]acetic acid |
|
 | | X7K | | Name: | 2-(Cyanomethylthio)acetic acid | | Formula: | C4 H5 N O2 S | | SMILES: | O=C(O)CSCC#N | | InChi: | InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(cyanomethyl)sulfanyl]acetic acid |
|
 | | X7Q | | Name: | (Allylthio)acetic acid | | Formula: | C5 H8 O2 S | | SMILES: | O=C(O)CSCC=C | | InChi: | InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7) | | Definition date: | 2023-10-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | [(prop-2-en-1-yl)sulfanyl]acetic acid |
|
 | | A1H9B | | Name: | (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate | | Formula: | C32 H26 N2 O7 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)=O | | InChi: | InChI=1S/C32H26N2O7S/c1-41-22-11-13-23(14-12-22)42(39,40)34-16-15-19-9-10-20(17-21(19)18-34)29(32(37)38)33-31(36)27-8-4-7-26-28(27)24-5-2-3-6-25(24)30(26)35/h2-14,17,29H,15-16,18H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1 | | Synonyms: | (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid | | Definition date: | 2024-04-24 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
|
 | | XLQ | | Name: | 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one | | Formula: | C15 H16 F6 N4 O | | SMILES: | Nc1nc2CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F | | InChi: | InChI=1S/C15H16F6N4O/c16-14(17,18)8-3-1-2-7(4-8)5-25-6-9-10(12(25)26)11(15(19,20)21)24-13(22)23-9/h7-8H,1-6H2,(H2,22,23,24) | | Definition date: | 2023-11-03 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
|
 | | W9R | | Name: | (1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid | | Formula: | C14 H15 Cl2 N O3 | | SMILES: | OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl)c2 | | InChi: | InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1 | | Definition date: | 2023-09-22 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1~{R},2~{S})-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid |
|
 | | A1LXU | | Name: | 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione | | Formula: | C14 H20 N4 O8 | | SMILES: | CC(=O)CN1C(=O)CN(C[CH](O)[CH](O)[CH](O)CO)C2=C1C(=O)NC(=O)N2 | | InChi: | InChI=1S/C14H20N4O8/c1-6(20)2-18-9(23)4-17(3-7(21)11(24)8(22)5-19)12-10(18)13(25)16-14(26)15-12/h7-8,11,19,21-22,24H,2-5H2,1H3,(H2,15,16,25,26)/t7-,8+,11-/m0/s1 | | Definition date: | 2024-02-05 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione |
|
 | | A1AHR | | Name: | (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide | | Formula: | C38 H46 N6 O5 | | SMILES: | NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)cc2 | | InChi: | InChI=1S/C38H46N6O5/c1-24-4-11-30-21-32(24)43-36(47)23-41-34(45)3-2-18-40-35(46)20-26-9-16-31(17-10-26)42-38(49)33(19-25-5-12-28(30)13-6-25)44-37(48)29-14-7-27(22-39)8-15-29/h4-6,9-13,16-17,21,27,29,33H,2-3,7-8,14-15,18-20,22-23,39H2,1H3,(H,40,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t27-,29-,33-/m0/s1 | | Definition date: | 2024-03-11 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide |
|
 | | A1BDF | | Name: | (5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine | | Formula: | C9 H11 N3 | | SMILES: | c1nc2CC3CCC(N3)c2cn1 | | InChi: | InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2 | | Definition date: | 2024-10-15 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | (5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine |
|
 | | A1BDO | | Name: | N-[2-(6-methylpyridin-3-yl)ethyl]aniline | | Formula: | C14 H16 N2 | | SMILES: | Cc1ccc(CCNc2ccccc2)cn1 | | InChi: | InChI=1S/C14H16N2/c1-12-7-8-13(11-16-12)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3 | | Definition date: | 2024-10-15 | | Last modified: | 2024-10-25 | | Release date: | 2024-10-30 | | Identifier: | N-[2-(6-methylpyridin-3-yl)ethyl]aniline |
|
 | | 7YO | | Name: | (2R)-5-oxidanylidenepyrrolidine-2-carboxylic acid | | Formula: | C5 H7 N O3 | | SMILES: | OC(=O)[CH]1CCC(=O)N1 | | InChi: | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 | | Definition date: | 2017-02-15 | | Last modified: | 2024-10-23 | | Release date: | 2018-07-11 | | Identifier: | (2~{R})-5-oxidanylidenepyrrolidine-2-carboxylic acid |
|
 | | A1A7R | | Name: | 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine | | Formula: | C34 H43 N5 O5 | | SMILES: | O=C(O)C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34CCC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21 | | InChi: | InChI=1S/C34H43N5O5/c1-31-19-32-11-12-34(31,43-3)29(33(32)13-14-38(2)26(32)15-21-9-10-23(40)17-24(21)33)39(27(31)20-7-5-4-6-8-20)44-30-36-18-22(37-30)16-25(35)28(41)42/h4-10,17-18,25-27,29-30,36-37,40H,11-16,19,35H2,1-3H3,(H,41,42)/t25-,26+,27+,29-,30-,31-,32+,33-,34-/m0/s1 | | Definition date: | 2024-09-17 | | Last modified: | 2024-10-23 | | Release date: | 2024-09-25 | | Identifier: | 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine |
|
