| AWA | Name: | (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid | Formula: | C12 H12 N2 O4 | SMILES: | COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O | InChi: | InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid |
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| AWD | Name: | ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide | Formula: | C12 H16 F N3 O | SMILES: | CN1CCN(CC1)C(=O)Nc2ccc(F)cc2 | InChi: | InChI=1S/C12H16FN3O/c1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,17) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide |
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| AWM | Name: | 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole | Formula: | C12 H15 N3 S | SMILES: | CN1CCN(CC1)c2sc3ccccc3n2 | InChi: | InChI=1S/C12H15N3S/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole |
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| AWP | Name: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea | Formula: | C14 H21 N3 O | SMILES: | O=C(NCCc1ccncc1)NC2CCCCC2 | InChi: | InChI=1S/C14H21N3O/c18-14(17-13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12/h6-7,9-10,13H,1-5,8,11H2,(H2,16,17,18) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea |
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| AWS | Name: | 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one | Formula: | C13 H15 N O3 | SMILES: | CN(C)Cc1c(O)ccc2C(=CC(=O)Oc12)C | InChi: | InChI=1S/C13H15NO3/c1-8-6-12(16)17-13-9(8)4-5-11(15)10(13)7-14(2)3/h4-6,15H,7H2,1-3H3 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one |
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| AWV | Name: | 3-(azepan-1-ylmethyl)-1~{H}-indole | Formula: | C15 H20 N2 | SMILES: | C1CCCN(CC1)Cc2c[nH]c3ccccc23 | InChi: | InChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 3-(azepan-1-ylmethyl)-1~{H}-indole |
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| AWY | Name: | ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide | Formula: | C15 H17 N O2 | SMILES: | COc1ccc2cccc(CCNC(C)=O)c2c1 | InChi: | InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | ~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide |
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| AXG | Name: | 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine | Formula: | C16 H20 N2 | SMILES: | C1CN(CCC1n2cccc2)Cc3ccccc3 | InChi: | InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine |
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| AXJ | Name: | [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol | Formula: | C15 H25 N O | SMILES: | CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C2 | InChi: | InChI=1S/C15H25NO/c1-15(2)12-6-5-11(14(15)8-12)9-16-7-3-4-13(16)10-17/h5,12-14,17H,3-4,6-10H2,1-2H3/t12-,13+,14-/m0/s1 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol |
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| AXS | Name: | 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine | Formula: | C12 H16 F N O | SMILES: | Fc1ccc(CNC[CH]2CCCO2)cc1 | InChi: | InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine |
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| AYJ | Name: | 2-[cyclohexyl(methylsulfonyl)amino]ethanamide | Formula: | C9 H18 N2 O3 S | SMILES: | C[S](=O)(=O)N(CC(N)=O)C1CCCCC1 | InChi: | InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 2-[cyclohexyl(methylsulfonyl)amino]ethanamide |
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| AYV | Name: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea | Formula: | C11 H16 N2 O3 | SMILES: | CC(CO)(CO)NC(=O)Nc1ccccc1 | InChi: | InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea |
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| B0A | Name: | ~{N}-cyclohexyl-2-phenoxy-ethanamide | Formula: | C14 H19 N O2 | SMILES: | O=C(COc1ccccc1)NC2CCCCC2 | InChi: | InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | ~{N}-cyclohexyl-2-phenoxy-ethanamide |
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| B0G | Name: | (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate | Formula: | C13 H17 N O3 | SMILES: | OC1CCN(CC1)C(=O)OCc2ccccc2 | InChi: | InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate |
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| B0J | Name: | 4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol | Formula: | C14 H21 N O2 | SMILES: | CC1(C)C[CH](CCO1)NCc2ccc(O)cc2 | InChi: | InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol |
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| B0M | Name: | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone | Formula: | C14 H17 N3 O | SMILES: | CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2 | InChi: | InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)12-3-2-11-4-5-15-13(11)10-12/h2-5,10,15H,6-9H2,1H3 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone |
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| B0V | Name: | 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide | Formula: | C12 H17 N O2 | SMILES: | COCC(=O)Nc1c(C)cc(C)cc1C | InChi: | InChI=1S/C12H17NO2/c1-8-5-9(2)12(10(3)6-8)13-11(14)7-15-4/h5-6H,7H2,1-4H3,(H,13,14) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide |
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| B0Y | Name: | 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide | Formula: | C12 H15 N3 O S | SMILES: | CCc1sc(cc1)C(=O)NCc2cnn(C)c2 | InChi: | InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide |
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| B1A | Name: | ~{N}-(4-phenylazanylphenyl)ethanamide | Formula: | C14 H14 N2 O | SMILES: | CC(=O)Nc1ccc(Nc2ccccc2)cc1 | InChi: | InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17) | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | ~{N}-(4-phenylazanylphenyl)ethanamide |
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| B1J | Name: | [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol | Formula: | C9 H8 Cl N3 O | SMILES: | OCc1cn(nn1)c2ccc(Cl)cc2 | InChi: | InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2 | Definition date: | 2017-07-28 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol |
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| TX7 | Name: | 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate | Formula: | C21 H13 Br3 N2 O5 | SMILES: | O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O | InChi: | InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27) | Definition date: | 2018-04-23 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate |
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| BZ4 | Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide | Formula: | C31 H25 Cl N6 O10 | SMILES: | c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7 | InChi: | InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39) | Definition date: | 2017-09-05 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide |
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| HDO | Name: | 1-hydroxydodecan-4-one | Formula: | C12 H24 O2 | SMILES: | C(CCC(CCCCCCCC)=O)O | InChi: | InChI=1S/C12H24O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h13H,2-11H2,1H3 | Definition date: | 2017-09-05 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 1-hydroxydodecan-4-one |
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| C3K | Name: | (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide | Formula: | C25 H35 N5 O4 | SMILES: | CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3 | InChi: | InChI=1S/C25H35N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h5-9,12-13,16,18-20,22,26H,4,10-11,14-15H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1 | Definition date: | 2017-11-10 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide |
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| HHY | Name: | 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid | Formula: | C11 H10 N2 O3 | SMILES: | OC(=O)CCc1nnc(o1)c2ccccc2 | InChi: | InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15) | Definition date: | 2018-07-02 | Last modified: | 2018-08-03 | Release date: | 2018-08-08 | Identifier: | 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid |
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