 | | FX6 | | Name: | (2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid | | Formula: | C9 H11 N5 O2 S | | SMILES: | CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O | | InChi: | InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m0/s1 | | Definition date: | 2020-06-30 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | (2~{S})-2-[(6-azanyl-9~{H}-purin-8-yl)sulfanyl]butanoic acid |
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 | | FZU | | Name: | (2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol | | Formula: | C6 H12 O6 | | SMILES: | OC[C]1(O)OC[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1 | | Definition date: | 2020-07-10 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol |
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 | | J41 | | Name: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C19 H15 N3 O | | SMILES: | c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4 | | InChi: | InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3 | | Definition date: | 2018-08-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | J4A | | Name: | 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C24 H24 N4 O2 | | SMILES: | c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O | | InChi: | InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3 | | Definition date: | 2018-08-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | GXU | | Name: | 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione | | Formula: | C20 H19 N4 O3 | | SMILES: | COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13 | | InChi: | InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1 | | Definition date: | 2020-10-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione |
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 | | QU5 | | Name: | 4-methoxycyclohexa-2,5-diene-1-thione | | Formula: | C7 H10 O S | | SMILES: | CO[CH]1C=C[CH](S)C=C1 | | InChi: | InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+ | | Definition date: | 2020-08-11 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 4-methoxycyclohexa-2,5-diene-1-thiol |
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 | | N8S | | Name: | 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide | | Formula: | C26 H20 Cl F2 N7 O3 S | | SMILES: | c5c(c2cc1c(ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc4)F)(=O)=O)=O)N)c(C)nn5C | | InChi: | InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32) | | Definition date: | 2019-05-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide |
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 | | N94 | | Name: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide | | Formula: | C19 H18 Cl F N6 O3 S | | SMILES: | c3(ccc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)(=O)N4CCCC4 | | InChi: | InChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24) | | Definition date: | 2019-05-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide |
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 | | N97 | | Name: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide | | Formula: | C25 H22 Cl F3 N6 O3 S2 | | SMILES: | c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O | | InChi: | InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14- | | Definition date: | 2019-05-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide |
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 | | PJ8 | | Name: | heptadecane | | Formula: | C17 H36 | | SMILES: | CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 | | Definition date: | 2020-04-20 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | heptadecane |
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 | | LQ4 | | Name: | piperlongumine | | Formula: | C17 H19 N O5 | | SMILES: | C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O | | InChi: | InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ | | Synonyms: | 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one | | Definition date: | 2019-03-08 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one |
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 | | S8N | | Name: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | | Formula: | C38 H51 N3 O8 | | SMILES: | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC | | InChi: | InChI=1S/C38H51N3O8/c1-38(2)37(45)39-34(26-12-7-6-8-13-26)35(43)41-21-10-9-16-29(41)36(44)49-30(19-17-25-18-20-31(46-4)32(22-25)47-5)27-14-11-15-28(23-27)48-24-33(42)40(38)3/h11,14-15,18,20,22-23,26,29-30,34H,6-10,12-13,16-17,19,21,24H2,1-5H3,(H,39,45)/t29-,30+,34+/m0/s1 | | Definition date: | 2020-11-11 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
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 | | SDQ | | Name: | phenylmethanethiol | | Formula: | C7 H8 S | | SMILES: | SCc1ccccc1 | | InChi: | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | | Definition date: | 2020-11-13 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | phenylmethanethiol |
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 | | RTQ | | Name: | (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone | | Formula: | C35 H45 N3 O8 | | SMILES: | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC | | InChi: | InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1 | | Synonyms: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone | | Definition date: | 2020-10-20 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
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 | | RTT | | Name: | (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone | | Formula: | C37 H47 N3 O8 | | SMILES: | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC | | InChi: | InChI=1S/C37H47N3O8/c1-45-30-17-15-24(21-31(30)46-2)14-16-29-26-11-8-12-27(22-26)47-23-32(41)39-37(18-19-37)36(44)38-33(25-9-4-3-5-10-25)34(42)40-20-7-6-13-28(40)35(43)48-29/h8,11-12,15,17,21-22,25,28-29,33H,3-7,9-10,13-14,16,18-20,23H2,1-2H3,(H,38,44)(H,39,41)/t28-,29+,33+/m0/s1 | | Synonyms: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone | | Definition date: | 2020-10-20 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone |
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 | | U4P | | Name: | 5'-deoxyuridine | | Formula: | C9 H12 N2 O5 | | SMILES: | O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O | | InChi: | InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 5'-deoxyuridine |
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 | | TNW | | Name: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one | | Formula: | C17 H16 Cl N3 O | | SMILES: | CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13 | | InChi: | InChI=1S/C17H16ClN3O/c1-11-5-4-6-13(9-11)21-15-10-12(18)7-8-14(15)16(20(2)3)19-17(21)22/h4-10H,1-3H3 | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one |
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 | | TNZ | | Name: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline | | Formula: | C15 H11 Cl N2 O | | SMILES: | COc1nc2ccc(Cl)cc2c(n1)c3ccccc3 | | InChi: | InChI=1S/C15H11ClN2O/c1-19-15-17-13-8-7-11(16)9-12(13)14(18-15)10-5-3-2-4-6-10/h2-9H,1H3 | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline |
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 | | TO5 | | Name: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one | | Formula: | C15 H13 Cl N4 O | | SMILES: | CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13 | | InChi: | InChI=1S/C15H13ClN4O/c1-19(2)14-12-6-5-10(16)8-13(12)20(15(21)18-14)11-4-3-7-17-9-11/h3-9H,1-2H3 | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one |
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 | | TO8 | | Name: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one | | Formula: | C10 H10 Cl N3 O | | SMILES: | CN(C)C1=NC(=O)Nc2cc(Cl)ccc12 | | InChi: | InChI=1S/C10H10ClN3O/c1-14(2)9-7-4-3-6(11)5-8(7)12-10(15)13-9/h3-5H,1-2H3,(H,12,13,15) | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one |
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 | | TOW | | Name: | 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one | | Formula: | C12 H14 Cl N3 O2 | | SMILES: | CN(C)C1=NC(=O)N(CCO)c2cc(Cl)ccc12 | | InChi: | InChI=1S/C12H14ClN3O2/c1-15(2)11-9-4-3-8(13)7-10(9)16(5-6-17)12(18)14-11/h3-4,7,17H,5-6H2,1-2H3 | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one |
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 | | TQB | | Name: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one | | Formula: | C16 H14 Cl N3 O | | SMILES: | CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13 | | InChi: | InChI=1S/C16H14ClN3O/c1-19(2)15-13-9-8-11(17)10-14(13)20(16(21)18-15)12-6-4-3-5-7-12/h3-10H,1-2H3 | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one |
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 | | TQE | | Name: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one | | Formula: | C7 H12 N4 O2 | | SMILES: | CCOC1=NC(=NC(=O)N1)N(C)C | | InChi: | InChI=1S/C7H12N4O2/c1-4-13-7-9-5(11(2)3)8-6(12)10-7/h4H2,1-3H3,(H,8,9,10,12) | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one |
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 | | U7S | | Name: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one | | Formula: | C20 H21 Br F N3 O S | | SMILES: | c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=O)cccc2)s3)C)C(=C)F | | InChi: | InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26) | | Definition date: | 2020-04-30 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one |
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 | | U81 | | Name: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one | | Formula: | C19 H19 Br2 N3 O2 S | | SMILES: | c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O | | InChi: | InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1 | | Definition date: | 2020-04-30 | | Last modified: | 2021-04-16 | | Release date: | 2021-04-21 | | Identifier: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-one |
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