 | | K7L | | Name: | (4S)-imidazo[1,2-a]pyrimidine-5,7-diol | | Formula: | C6 H5 N3 O2 | | SMILES: | Oc1nc2nccn2c(O)c1 | | InChi: | InChI=1S/C6H5N3O2/c10-4-3-5(11)9-2-1-7-6(9)8-4/h1-3,11H,(H,7,8,10) | | Definition date: | 2023-08-10 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (4S)-imidazo[1,2-a]pyrimidine-5,7-diol |
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 | | KAX | | Name: | 9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine | | Formula: | C21 H25 F N10 O9 P2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3C[CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67 | | InChi: | InChI=1S/C21H25FN10O9P2/c22-14-10(31-7-29-15-18(23)25-5-27-20(15)31)1-9-3-37-42(33,34)40-11-2-13(32-8-30-16-19(24)26-6-28-21(16)32)39-12(11)4-38-43(35,36)41-17(9)14/h5-14,17H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11+,12-,13-,14+,17-/m1/s1 | | Definition date: | 2022-05-23 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
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 | | 9MF | | Name: | methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | | Formula: | C20 H21 F N2 O2 | | SMILES: | COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2 | | InChi: | InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24) | | Synonyms: | HN37 | | Definition date: | 2023-04-12 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | methyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate |
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 | | 43I | | Name: | 3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide | | Formula: | C23 H31 Cl2 N7 O | | SMILES: | CC[CH]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O | | InChi: | InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1 | | Definition date: | 2023-01-04 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 3-azanyl-6-chloranyl-5-[(3~{S})-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide |
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 | | NWR | | Name: | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione | | Formula: | C30 H36 Cl N3 O3 S2 | | SMILES: | Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1 | | InChi: | InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1 | | Definition date: | 2022-08-24 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione |
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 | | O0H | | Name: | ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | Formula: | C23 H25 F3 N6 O3 | | SMILES: | CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F | | InChi: | InChI=1S/C23H25F3N6O3/c1-3-35-19-12-17-15(13-32(29-17)14-21(33)31-9-7-30(2)8-10-31)11-18(19)28-22(34)16-5-4-6-20(27-16)23(24,25)26/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,28,34) | | Definition date: | 2022-08-25 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
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 | | OU3 | | Name: | 3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one | | Formula: | C19 H19 F N2 O4 | | SMILES: | CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3 | | InChi: | InChI=1S/C19H19FN2O4/c1-9(2)6-15-21-13-8-14(23)17(24)18(25)16(13)19(26)22(15)11-4-5-12(20)10(3)7-11/h4-5,7-9,23-25H,6H2,1-3H3 | | Definition date: | 2023-02-10 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one |
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 | | QUF | | Name: | ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C27 H19 F6 N7 O | | SMILES: | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5 | | InChi: | InChI=1S/C27H19F6N7O/c1-14-5-6-15(25(41)36-19-10-17(26(28,29)30)9-18(11-19)27(31,32)33)8-21(14)37-23-20-13-35-40(2)24(20)39-22(38-23)16-4-3-7-34-12-16/h3-13H,1-2H3,(H,36,41)(H,37,38,39) | | Definition date: | 2022-11-15 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | QWF | | Name: | (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid | | Formula: | C47 H71 N9 O16 | | SMILES: | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O | | InChi: | InChI=1S/C47H71N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,33-37H,4-5,10-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t33-,34-,35-,36-,37-/m0/s1 | | Definition date: | 2022-11-15 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid |
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 | | QYF | | Name: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid | | Formula: | C49 H69 N9 O16 | | SMILES: | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN(CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O | | InChi: | InChI=1S/C49H69N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,17,19,25,32,35,37-39H,3-4,7-9,12-16,18,20-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/b19-17-/t32-,35-,37-,38-,39-/m0/s1 | | Definition date: | 2022-11-16 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
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 | | R4U | | Name: | ~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine | | Formula: | C11 H16 N6 | | SMILES: | Nc1nc(NC2CCCCC2)c3c[nH]nc3n1 | | InChi: | InChI=1S/C11H16N6/c12-11-15-9(8-6-13-17-10(8)16-11)14-7-4-2-1-3-5-7/h6-7H,1-5H2,(H4,12,13,14,15,16,17) | | Definition date: | 2022-11-23 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | ~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
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 | | R8F | | Name: | (1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde | | Formula: | C14 H11 N5 O3 | | SMILES: | O=CC1=CO[CH]2C[CH]1C(=CN2c3ncnc4nc[nH]c34)C=O | | InChi: | InChI=1S/C14H11N5O3/c20-3-8-2-19(11-1-10(8)9(4-21)5-22-11)14-12-13(16-6-15-12)17-7-18-14/h2-7,10-11H,1H2,(H,15,16,17,18)/t10-,11+/m0/s1 | | Synonyms: | (1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde | | Definition date: | 2022-11-25 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde |
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 | | SQT | | Name: | 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide | | Formula: | C16 H19 N5 | | SMILES: | N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1 | | InChi: | InChI=1S/C16H19N5/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H3,17,18) | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide |
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 | | ST0 | | Name: | N-cyclopentyloxane-4-sulfonamide | | Formula: | C10 H19 N O3 S | | SMILES: | O=S(=O)(NC1CCCC1)C1CCOCC1 | | InChi: | InChI=1S/C10H19NO3S/c12-15(13,10-5-7-14-8-6-10)11-9-3-1-2-4-9/h9-11H,1-8H2 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | N-cyclopentyloxane-4-sulfonamide |
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 | | SVI | | Name: | (4S)-[1,2,4]triazolo[4,3-a]pyrazine | | Formula: | C5 H4 N4 | | SMILES: | c1cncc2nncn12 | | InChi: | InChI=1S/C5H4N4/c1-2-9-4-7-8-5(9)3-6-1/h1-4H | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (4S)-[1,2,4]triazolo[4,3-a]pyrazine |
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 | | SVU | | Name: | 1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine | | Formula: | C7 H13 N3 | | SMILES: | CCn1ccc(CNC)n1 | | InChi: | InChI=1S/C7H13N3/c1-3-10-5-4-7(9-10)6-8-2/h4-5,8H,3,6H2,1-2H3 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine |
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 | | SW9 | | Name: | 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione | | Formula: | C10 H17 N O2 S | | SMILES: | O=S1(=O)CCC(CC1)N(C)C=C=CC | | InChi: | InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 4-{[(1M)-buta-1,2-dien-1-yl](methyl)amino}-1lambda~6~-thiane-1,1-dione |
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 | | SX9 | | Name: | 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one | | Formula: | C15 H20 N2 O | | SMILES: | O=C(C)N1CCN(/C=C/Cc2ccccc2)CC1 | | InChi: | InChI=1S/C15H20N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-7,9H,8,10-13H2,1H3/b9-5+ | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one |
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 | | SY3 | | Name: | N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide | | Formula: | C13 H11 F N2 O | | SMILES: | O=C(Nc1cc(F)ccc1C)c1ccncc1 | | InChi: | InChI=1S/C13H11FN2O/c1-9-2-3-11(14)8-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17) | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide |
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 | | SYX | | Name: | (4-methylpiperazin-1-yl)[(2R)-oxolan-2-yl]methanone | | Formula: | C10 H18 N2 O2 | | SMILES: | O=C(N1CCN(C)CC1)C1CCCO1 | | InChi: | InChI=1S/C10H18N2O2/c1-11-4-6-12(7-5-11)10(13)9-3-2-8-14-9/h9H,2-8H2,1H3/t9-/m1/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (4-methylpiperazin-1-yl)[(2R)-oxolan-2-yl]methanone |
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 | | SZX | | Name: | (2R)-N-(pyridin-2-yl)-1,4-dioxane-2-carboxamide | | Formula: | C10 H12 N2 O3 | | SMILES: | O=C(Nc1ccccn1)C1COCCO1 | | InChi: | InChI=1S/C10H12N2O3/c13-10(8-7-14-5-6-15-8)12-9-3-1-2-4-11-9/h1-4,8H,5-7H2,(H,11,12,13)/t8-/m1/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (2R)-N-(pyridin-2-yl)-1,4-dioxane-2-carboxamide |
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 | | T0O | | Name: | 5-chloro-1H-imidazole | | Formula: | C3 H3 Cl N2 | | SMILES: | Clc1cnc[NH]1 | | InChi: | InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6) | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 5-chloro-1H-imidazole |
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 | | T1U | | Name: | (1-methyl-1H-benzimidazol-2-yl)methanol | | Formula: | C9 H10 N2 O | | SMILES: | OCc1nc2ccccc2n1C | | InChi: | InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3 | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | (1-methyl-1H-benzimidazol-2-yl)methanol |
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 | | T2U | | Name: | 2-chloro-1,3-benzoxazole | | Formula: | C7 H4 Cl N O | | SMILES: | Clc1nc2ccccc2o1 | | InChi: | InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 2-chloro-1,3-benzoxazole |
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 | | T4R | | Name: | 5-iodo-1H-pyrazole | | Formula: | C3 H3 I N2 | | SMILES: | Ic1ccn[NH]1 | | InChi: | InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6) | | Definition date: | 2023-08-28 | | Last modified: | 2023-11-24 | | Release date: | 2023-11-29 | | Identifier: | 5-iodo-1H-pyrazole |
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