| YD4 | Name: | 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione | Formula: | C26 H33 N5 O4 S | SMILES: | O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cnc3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5 | InChi: | InChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1 | Definition date: | 2017-12-05 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione |
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| R6H | Name: | ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide | Formula: | C30 H26 F2 N4 O5 | SMILES: | CCOc1cn(nc1C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c5ccc(F)cc5C | InChi: | InChI=1S/C30H26F2N4O5/c1-5-40-28-16-36(23-8-6-18(31)12-17(23)2)35-29(28)30(37)34-19-7-9-25(21(32)13-19)41-24-10-11-33-22-15-27(39-4)26(38-3)14-20(22)24/h6-16H,5H2,1-4H3,(H,34,37) | Definition date: | 2020-09-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide |
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| R6N | Name: | 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol | Formula: | C28 H40 N6 O | SMILES: | CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4)cc3)[CH]5CC[CH](O)CC5 | InChi: | InChI=1S/C28H40N6O/c1-3-4-13-29-28-30-18-25-26(20-34(27(25)31-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)19-33-16-14-32(2)15-17-33/h5-8,18,20,23-24,35H,3-4,9-17,19H2,1-2H3,(H,29,30,31)/t23-,24- | Definition date: | 2020-09-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol |
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| R72 | Name: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide | Formula: | C32 H42 N6 O3 | SMILES: | CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4 | InChi: | InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m1/s1 | Definition date: | 2020-09-10 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide |
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| R75 | Name: | [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone | Formula: | C17 H12 Br2 O3 | SMILES: | CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 | InChi: | InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 | Synonyms: | Benzbromarone | Definition date: | 2020-09-14 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone |
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| QGD | Name: | O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine | Formula: | C40 H80 N O9 P | SMILES: | C(O)(C(COP(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)(=O)O)N)=O | InChi: | InChI=1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/t37-,38+/m1/s1 | Definition date: | 2019-10-28 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine |
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| Q2Z | Name: | Carborane ethyl-sulfonamide | Formula: | C4 H6 B10 N O2 S | SMILES: | N[S](=O)(=O)CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C4H6B10NO2S/c15-18(16,17)2-1-4-3-5(4)7(3)8(3)6(3,4)10(4)9(4,5)11(5,7)13(7,8)12(6,8,10)14(9,10,11)13/h1-2H2,(H2,15,16,17) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| O0Z | Name: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide | Formula: | C30 H42 N4 O | SMILES: | CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CCCN(CC3)Cc4ccccc4 | InChi: | InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24-,29+/m1/s1 | Definition date: | 2020-01-16 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide |
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| Q38 | Name: | Carborane nido-pentyl-sulfonamide | Formula: | C7 H12 B9 N O2 S | SMILES: | N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15 | InChi: | InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3E | Name: | Carborane propyl-sulfonamide | Formula: | C5 H8 B10 N O2 S | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-4-6(5)8(4)9(4)7(4,5)11(5)10(5,6)12(6,8)14(8,9)13(7,9,11)15(10,11,12)14/h1-3H2,(H2,16,17,18) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3H | Name: | Carborane nido-hexyl-sulfonamide | Formula: | C8 H14 B9 N O2 S | SMILES: | N[S](=O)(=O)CCCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15 | InChi: | InChI=1S/C8H14B9NO2S/c18-21(19,20)6-4-2-1-3-5-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h1-6H2,(H2,18,19,20) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| C9L | Name: | 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Formula: | C12 H21 N5 | SMILES: | CCc1c(NC)nc(N)nc1N2CCCCC2 | InChi: | InChI=1S/C12H21N5/c1-3-9-10(14-2)15-12(13)16-11(9)17-7-5-4-6-8-17/h3-8H2,1-2H3,(H3,13,14,15,16) | Definition date: | 2019-04-18 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 5-ethyl-~{N}4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
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| Q3K | Name: | Carborane closo-hexyl-sulfonamide | Formula: | C8 H14 B10 N O2 S | SMILES: | N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C8H14B10NO2S/c19-22(20,21)6-4-2-1-3-5-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,20,21) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3N | Name: | Carborane closo-pentyl-sulfonamide | Formula: | C7 H12 B10 N O2 S | SMILES: | N[S](=O)(=O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C7H12B10NO2S/c18-21(19,20)5-3-1-2-4-7-6-8(7)10(6)11(6)9(6,7)13(7)12(7,8)14(8,10)16(10,11)15(9,11,13)17(12,13,14)16/h1-5H2,(H2,18,19,20) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3Q | Name: | Carborane closo-butyl-sulfonamide | Formula: | C6 H10 B10 N O2 S | SMILES: | N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C6H10B10NO2S/c17-20(18,19)4-2-1-3-6-5-7(6)9(5)10(5)8(5,6)12(6)11(6,7)13(7,9)15(9,10)14(8,10,12)16(11,12,13)15/h1-4H2,(H2,17,18,19) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| Q3T | Name: | Carborane methyl-sulfonamide | Formula: | C3 H4 B10 N O2 S | SMILES: | N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16 | InChi: | InChI=1S/C3H4B10NO2S/c14-17(15,16)1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h1H2,(H2,14,15,16) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| QJB | Name: | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide | Formula: | C17 H23 N O6 S | SMILES: | C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O | InChi: | InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1 | Definition date: | 2020-06-17 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide |
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| Q4B | Name: | Carborane nido-pentyl-sulfonamide | Formula: | C7 H12 B9 N O2 S | SMILES: | N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15 | InChi: | InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19) | Definition date: | 2020-05-07 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 |
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| CEU | Name: | N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Formula: | C10 H18 N6 | SMILES: | CNc1cc(nc(N)n1)N2CCN(C)CC2 | InChi: | InChI=1S/C10H18N6/c1-12-8-7-9(14-10(11)13-8)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H3,11,12,13,14) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine |
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| CG0 | Name: | N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Formula: | C14 H24 N6 | SMILES: | CCc1c(NC2CC2)nc(N)nc1N3CCN(C)CC3 | InChi: | InChI=1S/C14H24N6/c1-3-11-12(16-10-4-5-10)17-14(15)18-13(11)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H3,15,16,17,18) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine |
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| CGX | Name: | N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Formula: | C14 H23 N5 | SMILES: | CCc1c(NC2CC2)nc(N)nc1N3CCCCC3 | InChi: | InChI=1S/C14H23N5/c1-2-11-12(16-10-6-7-10)17-14(15)18-13(11)19-8-4-3-5-9-19/h10H,2-9H2,1H3,(H3,15,16,17,18) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
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| CJ0 | Name: | N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Formula: | C9 H15 N5 O | SMILES: | CNc1cc(nc(N)n1)N2CCOCC2 | InChi: | InChI=1S/C9H15N5O/c1-11-7-6-8(13-9(10)12-7)14-2-4-15-5-3-14/h6H,2-5H2,1H3,(H3,10,11,12,13) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine |
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| CJ6 | Name: | N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Formula: | C12 H20 N6 | SMILES: | CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2 | InChi: | InChI=1S/C12H20N6/c1-17-4-6-18(7-5-17)11-8-10(14-9-2-3-9)15-12(13)16-11/h8-9H,2-7H2,1H3,(H3,13,14,15,16) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine |
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| CJ9 | Name: | N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Formula: | C12 H19 N5 | SMILES: | Nc1nc(NC2CC2)cc(n1)N3CCCCC3 | InChi: | InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine |
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| CJF | Name: | N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Formula: | C11 H17 N5 O | SMILES: | Nc1nc(NC2CC2)cc(n1)N3CCOCC3 | InChi: | InChI=1S/C11H17N5O/c12-11-14-9(13-8-1-2-8)7-10(15-11)16-3-5-17-6-4-16/h7-8H,1-6H2,(H3,12,13,14,15) | Definition date: | 2019-04-24 | Last modified: | 2020-10-23 | Release date: | 2020-10-28 | Identifier: | ~{N}4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine |
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