| 8DK | Name: | N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide | Formula: | C22 H20 N6 O4 | SMILES: | Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23 | InChi: | InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29) | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | ~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide |
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| TKF | Name: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide | Formula: | C27 H23 F3 N6 O S | SMILES: | FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1 | InChi: | InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1 | Definition date: | 2022-07-26 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide |
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| 8FO | Name: | (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid | Formula: | C18 H16 F4 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F | InChi: | InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid |
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| 8IH | Name: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid | Formula: | C17 H13 Cl2 F3 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F | InChi: | InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid |
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| TO0 | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form | Formula: | C61 H79 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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| 8IT | Name: | (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid | Formula: | C14 H13 F N2 O2 | SMILES: | CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2 | InChi: | InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1 | Definition date: | 2022-03-08 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid |
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| TOO | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | Formula: | C61 H81 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | Definition date: | 2022-07-27 | Last modified: | 2023-03-03 | Release date: | 2023-03-08 | Identifier: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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| Y3E | Name: | 4-phenyl-1,3-thiazole-2(3H)-thione | Formula: | C9 H7 N S2 | SMILES: | S=C1NC(=CS1)c1ccccc1 | InChi: | InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11) | Definition date: | 2023-01-03 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 4-phenyl-1,3-thiazole-2(3H)-thione |
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| XNR | Name: | N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide | Formula: | C25 H31 F2 N3 O3 S | SMILES: | Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C | InChi: | InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1 | Definition date: | 2022-11-30 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide |
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| XNX | Name: | 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid | Formula: | C21 H11 Cl2 F N2 O3 | SMILES: | O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl | InChi: | InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29) | Definition date: | 2022-11-30 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid |
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| XO5 | Name: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione | Formula: | C22 H32 F N3 O3 S | SMILES: | Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3 | InChi: | InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1 | Definition date: | 2022-11-30 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione |
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| UZC | Name: | 3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane) | Formula: | C4 B18 Fe | SMILES: | B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31 | InChi: | InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10 | Definition date: | 2023-02-16 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 |
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| UZL | Name: | O2'-methylycytidine | Formula: | C10 H15 N3 O5 | SMILES: | CO[CH]1[CH](O)[CH](CO)O[CH]1N2C=CC(=NC2=O)N | InChi: | InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1 | Synonyms: | 4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one | Definition date: | 2023-02-17 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one |
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| Y7W | Name: | pirtobrutinib | Formula: | C22 H21 F4 N5 O3 | SMILES: | FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O | InChi: | InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 | Synonyms: | 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide | Definition date: | 2023-01-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide |
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| Y8C | Name: | N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide | Formula: | C19 H21 Cl N6 O | SMILES: | Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12 | InChi: | InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1 | Definition date: | 2023-01-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
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| Y8H | Name: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one | Formula: | C21 H24 Cl2 N6 O | SMILES: | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 | InChi: | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 | Definition date: | 2023-01-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
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| WGK | Name: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate | Formula: | C20 H26 N2 O4 | SMILES: | O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1 | InChi: | InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3 | Definition date: | 2022-09-08 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate |
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| YGW | Name: | N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide | Formula: | C20 H23 F2 N3 O4 S | SMILES: | O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1 | InChi: | InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3 | Definition date: | 2023-02-02 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide |
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| XJI | Name: | (3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide | Formula: | C19 H14 Cl2 F2 N4 O2 | SMILES: | Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F | InChi: | InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1 | Definition date: | 2022-11-22 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | (3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide |
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| L2L | Name: | aminomethanesulfonic acid | Formula: | C H5 N O3 S | SMILES: | NCS(=O)(=O)O | InChi: | InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) | Definition date: | 2022-02-25 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | aminomethanesulfonic acid |
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| L9I | Name: | ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate | Formula: | C6 H9 N O4 | SMILES: | CCOC(=O)C(=NO)C(C)=O | InChi: | InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5- | Definition date: | 2022-06-29 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate |
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| M4F | Name: | 4-(trifluoromethoxy)benzoic acid | Formula: | C8 H5 F3 O3 | SMILES: | FC(F)(F)Oc1ccc(cc1)C(=O)O | InChi: | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) | Definition date: | 2022-03-11 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 4-(trifluoromethoxy)benzoic acid |
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| NT3 | Name: | Nitroprusside ion | Formula: | C5 H Fe N6 O | SMILES: | [Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+] | InChi: | InChI=1S/5CN.Fe.HNO/c5*1-2 | Definition date: | 2022-09-05 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 |
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| O8I | Name: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate | Formula: | C7 H11 N O4 | SMILES: | CCOC(=O)C(=NO)C(=O)CC | InChi: | InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6- | Synonyms: | ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate | Definition date: | 2022-08-30 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate |
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| O8R | Name: | 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate | Formula: | C7 H11 N O5 | SMILES: | COCCOC(=O)C(=NO)C(C)=O | InChi: | InChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h11H,3-4H2,1-2H3/b8-6- | Synonyms: | 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate | Definition date: | 2022-08-30 | Last modified: | 2023-02-24 | Release date: | 2023-03-01 | Identifier: | 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate |
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