| UWX | Name: | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide | Formula: | C24 H30 N4 O5 S | SMILES: | CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4 | InChi: | InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3 | Definition date: | 2017-01-18 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide |
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| KFK | Name: | 1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | Formula: | C25 H29 F2 N5 O | SMILES: | Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C | InChi: | InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3 | Definition date: | 2017-01-12 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine |
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| WGX | Name: | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide | Formula: | C25 H30 N4 O4 S | SMILES: | CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12 | InChi: | InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3 | Definition date: | 2017-01-18 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide |
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| HBF | Name: | ferrocene homobiotin derivative | Formula: | C21 H17 Fe N2 O S | SMILES: | [Fe].O=C1N[CH]2CS[CH](CCCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4 | InChi: | InChI=1S/C16H17N2OS.C5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12 | Definition date: | 2017-01-30 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 |
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| MQO | Name: | 8-methoxy-6-methylquinolin-4(1H)-one | Formula: | C11 H11 N O2 | SMILES: | COc1cc(C)cc2C(C=CNc12)=O | InChi: | InChI=1S/C11H11NO2/c1-7-5-8-9(13)3-4-12-11(8)10(6-7)14-2/h3-6H,1-2H3,(H,12,13) | Definition date: | 2018-02-07 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 8-methoxy-6-methylquinolin-4(1H)-one |
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| III | Name: | ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine | Formula: | C14 H18 N4 | SMILES: | CN(C)c1nc(nc2ccccc12)N3CCCC3 | InChi: | InChI=1S/C14H18N4/c1-17(2)13-11-7-3-4-8-12(11)15-14(16-13)18-9-5-6-10-18/h3-4,7-8H,5-6,9-10H2,1-2H3 | Definition date: | 2017-01-23 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine |
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| 9NT | Name: | ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide | Formula: | C14 H19 N2 O3 | SMILES: | O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2 | InChi: | InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1 | Definition date: | 2017-06-13 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide |
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| 9QQ | Name: | 6-hydroxybenzimidazolyl-norcobamide | Formula: | C59 H83 Co N13 O15 P | SMILES: | CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C | InChi: | InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72 | Definition date: | 2017-06-29 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 |
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| 9VQ | Name: | [4-(pyrazol-1-ylmethyl)phenyl]methanol | Formula: | C11 H12 N2 O | SMILES: | OCc1ccc(Cn2cccn2)cc1 | InChi: | InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2 | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | [4-(pyrazol-1-ylmethyl)phenyl]methanol |
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| 9VT | Name: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine | Formula: | C10 H15 N5 S | SMILES: | CCNc1sc(Cn2nc(C)cc2C)nn1 | InChi: | InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine |
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| 9VW | Name: | 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | Formula: | C13 H19 N3 O | SMILES: | O=C(NCc1cccnc1)NC2CCCCC2 | InChi: | InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea |
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| 9VZ | Name: | ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate | Formula: | C11 H15 N O2 S | SMILES: | CCOC(=O)[CH]1CCc2nc(C)sc2C1 | InChi: | InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1 | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate |
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| 9W2 | Name: | ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | Formula: | C11 H16 N4 O | SMILES: | CC(=O)NC1CCN(CC1)c2ncccn2 | InChi: | InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide |
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| 9W5 | Name: | 5-methyl-2-(phenylmethyl)pyrazol-3-amine | Formula: | C11 H13 N3 | SMILES: | Cc1cc(N)n(Cc2ccccc2)n1 | InChi: | InChI=1S/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3 | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 5-methyl-2-(phenylmethyl)pyrazol-3-amine |
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| 9W8 | Name: | 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one | Formula: | C16 H20 N4 O | SMILES: | CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3 | InChi: | InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one |
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| 9WB | Name: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one | Formula: | C13 H13 N O | SMILES: | CC1=CC(=O)C(=C(C)N1)c2ccccc2 | InChi: | InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one |
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| 9WE | Name: | 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea | Formula: | C16 H20 N6 O | SMILES: | O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3 | InChi: | InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea |
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| 9WH | Name: | 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine | Formula: | C17 H16 Cl F N8 S | SMILES: | Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1 | InChi: | InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine |
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| 9WK | Name: | 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide | Formula: | C19 H18 Cl F N4 O | SMILES: | Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1 | InChi: | InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26) | Definition date: | 2017-07-19 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide |
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| 9HN | Name: | ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Formula: | C27 H29 Cl N4 O3 | SMILES: | COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C | InChi: | InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate |
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| 9HQ | Name: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide | Formula: | C23 H24 Cl N5 O2 | SMILES: | CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14 | InChi: | InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide |
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| 9HT | Name: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide | Formula: | C24 H26 Cl N5 O2 | SMILES: | CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide |
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| 9HW | Name: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide | Formula: | C23 H24 Cl N5 O2 | SMILES: | CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide |
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| 9HZ | Name: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Formula: | C24 H23 Cl N4 O3 | SMILES: | COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate |
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| 9J2 | Name: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate | Formula: | C22 H21 Cl N4 O3 | SMILES: | COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14 | InChi: | InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1 | Definition date: | 2017-05-24 | Last modified: | 2018-02-09 | Release date: | 2018-02-14 | Identifier: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate |
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