 | | VUK | | Name: | [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(E)-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate | | Formula: | C46 H58 N2 O12 | | SMILES: | CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(cc4)N=Nc5ccccc5)C | | InChi: | InChI=1S/C46H58N2O12/c1-8-10-11-12-16-21-36(51)57-40-38-37(29(4)39(40)58-42(52)28(3)9-2)41-46(55,45(7,54)43(53)59-41)34(27-44(38,6)60-30(5)49)56-35(50)22-17-18-31-23-25-33(26-24-31)48-47-32-19-14-13-15-20-32/h9,13-15,19-20,23-26,34,38-41,54-55H,8,10-12,16-18,21-22,27H2,1-7H3/b28-9-,48-47+/t34-,38+,39-,40-,41-,44-,45+,46+/m0/s1 | | Synonyms: | photoswitch-thapsigargin derivative AzTG-4 | | Definition date: | 2023-04-05 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-3,3~{a}-bis(oxidanyl)-2-oxidanylidene-4-[4-[4-[(~{E})-phenyldiazenyl]phenyl]butanoyloxy]-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
|
 | | WAU | | Name: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C17 H14 N10 | | SMILES: | N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)n5cnnc5)nc12 | | InChi: | InChI=1S/C17H14N10/c18-7-11-8-22-27-16(24-12-1-2-12)6-14(25-17(11)27)23-13-3-4-19-15(5-13)26-9-20-21-10-26/h3-6,8-10,12,24H,1-2H2,(H,19,23,25) | | Definition date: | 2023-05-10 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
|
 | | ZTC | | Name: | (2S)-amino(3,5-dimethoxyphenyl)acetic acid | | Formula: | C10 H13 N O4 | | SMILES: | COc1cc(cc(OC)c1)C(N)C(=O)O | | InChi: | InChI=1S/C10H13NO4/c1-14-7-3-6(9(11)10(12)13)4-8(5-7)15-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1 | | Definition date: | 2023-03-30 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | (2S)-amino(3,5-dimethoxyphenyl)acetic acid |
|
 | | VI6 | | Name: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole | | Formula: | C16 H14 B F N3 O4 | | SMILES: | O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)nn3 | | InChi: | InChI=1S/C16H14BFN3O4/c18-12-2-5-15(6-3-12)24-10-13-8-21(20-19-13)14-4-1-11-9-25-17(22,23)16(11)7-14/h1-8,22-23H,9-10H2 | | Definition date: | 2023-03-08 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole |
|
 | | WXL | | Name: | [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid | | Formula: | C18 H19 Cl N6 O4 P | | SMILES: | O=P(O)(O)CC=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21 | | InChi: | InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1- | | Definition date: | 2023-05-22 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 2-amino-7-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-9-[(2Z)-4-phosphonobut-2-en-1-yl]-6,7-dihydro-1H-purin-9-ium |
|
 | | KQ0 | | Name: | 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine | | Formula: | C18 H19 N3 O S | | SMILES: | COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4 | | InChi: | InChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21) | | Definition date: | 2022-06-01 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine |
|
 | | BK0 | | Name: | N-(3-chlorophenyl)pyridine-2-carboxamide | | Formula: | C12 H9 Cl N2 O | | SMILES: | Clc1cccc(NC(=O)c2ccccn2)c1 | | InChi: | InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16) | | Definition date: | 2023-05-17 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | ~{N}-(3-chlorophenyl)pyridine-2-carboxamide |
|
 | | M2O | | Name: | [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium | | Formula: | C19 H27 N2 O3 | | SMILES: | COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C | | InChi: | InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1 | | Definition date: | 2022-07-21 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium |
|
 | | BQI | | Name: | 5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine | | Formula: | C12 H12 N6 S | | SMILES: | Cc1sc(Nc2nccc(C)n2)nc1c3c[nH]nc3 | | InChi: | InChI=1S/C12H12N6S/c1-7-3-4-13-11(16-7)18-12-17-10(8(2)19-12)9-5-14-15-6-9/h3-6H,1-2H3,(H,14,15)(H,13,16,17,18) | | Synonyms: | ADX88178 | | Definition date: | 2023-05-18 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 5-methyl-~{N}-(4-methylpyrimidin-2-yl)-4-(1~{H}-pyrazol-4-yl)-1,3-thiazol-2-amine |
|
 | | I6C | | Name: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide | | Formula: | C32 H34 F3 N7 O2 | | SMILES: | FC(F)(F)c1cc(cc(CN2CCN(CC)CC2)c1)NC(=O)c1cc(c2ccc3nc(cn3n2)NC(=O)C2CC2)c(C)cc1 | | InChi: | InChI=1S/C32H34F3N7O2/c1-3-40-10-12-41(13-11-40)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22/h4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43) | | Definition date: | 2022-01-14 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide |
|
 | | WGL | | Name: | 1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione | | Formula: | C12 H18 N2 O2 S | | SMILES: | CCSC1=NC(=O)CC(=O)N1C1CCCCC1 | | InChi: | InChI=1S/C12H18N2O2S/c1-2-17-12-13-10(15)8-11(16)14(12)9-6-4-3-5-7-9/h9H,2-8H2,1H3 | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 1-cyclohexyl-2-(ethylsulfanyl)pyrimidine-4,6(1H,5H)-dione |
|
 | | WGQ | | Name: | (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | | Formula: | C11 H10 Cl N3 S | | SMILES: | Clc1cccc(c1)C1=NNC(=S)N1CC=C | | InChi: | InChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione |
|
 | | UB8 | | Name: | (3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid | | Formula: | C15 H8 Cl3 N O2 | | SMILES: | Clc1ccccc1c1c2cc(Cl)c(Cl)cc2[NH]c1C(=O)O | | InChi: | InChI=1S/C15H8Cl3NO2/c16-9-4-2-1-3-7(9)13-8-5-10(17)11(18)6-12(8)19-14(13)15(20)21/h1-6,19H,(H,20,21) | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid |
|
 | | UOF | | Name: | 1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline | | Formula: | C18 H16 Cl2 N2 O3 | | SMILES: | OC(=O)C1CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1c1ccccc1 | | InChi: | InChI=1S/C18H16Cl2N2O3/c19-12-9-13(20)16(11-5-2-1-3-6-11)14(10-12)21-18(25)22-8-4-7-15(22)17(23)24/h1-3,5-6,9-10,15H,4,7-8H2,(H,21,25)(H,23,24)/t15-/m1/s1 | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline |
|
 | | WGW | | Name: | N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide | | Formula: | C12 H9 Cl2 N3 O3 | | SMILES: | O=C1N=C(CC(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N1 | | InChi: | InChI=1S/C12H9Cl2N3O3/c13-6-1-2-9(8(14)3-6)16-10(18)4-7-5-11(19)17-12(20)15-7/h1-3H,4-5H2,(H,16,18)(H,17,19,20) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide |
|
 | | WYO | | Name: | (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid | | Formula: | C14 H16 Cl2 O3 | | SMILES: | O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1 | | InChi: | InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m0/s1 | | Definition date: | 2023-05-23 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid |
|
 | | UOR | | Name: | 2-chloro-5-(1H-pyrrol-1-yl)benzoic acid | | Formula: | C11 H8 Cl N O2 | | SMILES: | O=C(O)c1cc(ccc1Cl)n1cccc1 | | InChi: | InChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15) | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-chloro-5-(1H-pyrrol-1-yl)benzoic acid |
|
 | | WH3 | | Name: | (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid | | Formula: | C17 H17 N O4 | | SMILES: | O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1 | | InChi: | InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/t12-,13-,14+,17-/m0/s1 | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid |
|
 | | V4R | | Name: | 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid | | Formula: | C15 H20 O2 | | SMILES: | O=C(O)c1cc2c(CCCCC2(C)C)cc1C | | InChi: | InChI=1S/C15H20O2/c1-10-8-11-6-4-5-7-15(2,3)13(11)9-12(10)14(16)17/h8-9H,4-7H2,1-3H3,(H,16,17) | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid |
|
 | | XV5 | | Name: | (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one | | Formula: | C15 H10 O5 | | SMILES: | Oc1cc(/C=C2Oc3ccccc3C2=O)c(O)cc1O | | InChi: | InChI=1S/C15H10O5/c16-10-7-12(18)11(17)5-8(10)6-14-15(19)9-3-1-2-4-13(9)20-14/h1-7,16-18H | | Definition date: | 2022-12-13 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one |
|
 | | O6Q | | Name: | 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione | | Formula: | C9 H8 Cl2 N2 O3 S | | SMILES: | O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1 | | InChi: | InChI=1S/C9H8Cl2N2O3S/c10-7-2-1-6(3-8(7)11)4-13-5-9(14)12-17(13,15)16/h1-3H,4-5H2,(H,12,14) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione |
|
 | | WHI | | Name: | 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one | | Formula: | C12 H11 Cl N2 O S2 | | SMILES: | S=C1NC(CSCc2ccc(Cl)cc2)=CC(=O)N1 | | InChi: | InChI=1S/C12H11ClN2OS2/c13-9-3-1-8(2-4-9)6-18-7-10-5-11(16)15-12(17)14-10/h1-5H,6-7H2,(H2,14,15,16,17) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 6-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
|
 | | WZ8 | | Name: | 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine | | Formula: | C23 H28 N8 O | | SMILES: | CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12 | | InChi: | InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m1/s1 | | Definition date: | 2023-05-24 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-[(3~{R})-piperidin-3-yl]oxy-8-propan-2-yl-~{N}-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine |
|
 | | WHN | | Name: | 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one | | Formula: | C17 H14 O3 | | SMILES: | OC=1C=C(CCc2cccc3ccccc32)OC(=O)C=1 | | InChi: | InChI=1S/C17H14O3/c18-14-10-15(20-17(19)11-14)9-8-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,10-11,18H,8-9H2 | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 4-hydroxy-6-[2-(naphthalen-1-yl)ethyl]-2H-pyran-2-one |
|
 | | WHR | | Name: | 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid | | Formula: | C18 H13 Cl2 N O2 | | SMILES: | Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O | | InChi: | InChI=1S/C18H13Cl2NO2/c1-10-17(18(22)23)14(8-11-4-2-3-5-15(11)20)13-9-12(19)6-7-16(13)21-10/h2-7,9H,8H2,1H3,(H,22,23) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid |
|
