 | | KQT | | Name: | Berberine | | Formula: | C28 H27 N2 O4 | | SMILES: | COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC | | InChi: | InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1 | | Definition date: | 2019-06-18 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 |
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 | | H66 | | Name: | 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide | | Formula: | C21 H31 N5 O S2 | | SMILES: | Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC | | InChi: | InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1 | | Definition date: | 2020-02-17 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide |
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 | | N0Z | | Name: | 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol | | Formula: | C10 H9 N5 O | | SMILES: | Nc1nc(N)c2c([nH]c3ccc(O)cc23)n1 | | InChi: | InChI=1S/C10H9N5O/c11-8-7-5-3-4(16)1-2-6(5)13-9(7)15-10(12)14-8/h1-3,16H,(H5,11,12,13,14,15) | | Definition date: | 2019-11-05 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol |
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 | | N4K | | Name: | 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole | | Formula: | C27 H32 N4 O2 S | | SMILES: | Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6 | | InChi: | InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3 | | Definition date: | 2019-11-11 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole |
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 | | OUB | | Name: | (S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione | | Formula: | C9 H9 N3 O5 | | SMILES: | N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O | | InChi: | InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1 | | Definition date: | 2020-04-06 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid |
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 | | LQ8 | | Name: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid | | Formula: | C28 H30 N2 O7 | | SMILES: | OCCOc1cccc2[CH](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O | | InChi: | InChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1 | | Definition date: | 2019-08-30 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid |
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 | | LQK | | Name: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide | | Formula: | C26 H27 N3 O6 | | SMILES: | NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O | | InChi: | InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1 | | Definition date: | 2019-08-30 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide |
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 | | F0C | | Name: | 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline | | Formula: | C17 H21 N O | | SMILES: | COc1ccc(CC2=NCCC3=C2CCCC3)cc1 | | InChi: | InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3 | | Definition date: | 2020-03-02 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline |
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 | | QNJ | | Name: | (3beta,5beta,14beta,17alpha)-cholestan-3-ol | | Formula: | C27 H48 O | | SMILES: | C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C)C(CC4)C(CCCC(C)C)C)C | | InChi: | InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | | Definition date: | 2019-11-25 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (3beta,5beta,14beta,17alpha)-cholestan-3-ol |
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 | | QNP | | Name: | (2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate | | Formula: | C26 H51 O8 P | | SMILES: | CCCCCCCCC(=O)OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O | | InChi: | InChI=1S/C26H51O8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(28)34-24(23-33-35(29,30)31)22-32-25(27)20-18-16-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m0/s1 | | Definition date: | 2019-11-25 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate |
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 | | R8Y | | Name: | N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine | | Formula: | C10 H13 N O3 S | | SMILES: | C(CCN(C(c1sccc1)=O)CC)(O)=O | | InChi: | InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13) | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine |
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 | | R9G | | Name: | (3-methoxyphenyl)(pyrrolidin-1-yl)methanone | | Formula: | C12 H15 N O2 | | SMILES: | c2c(C(N1CCCC1)=O)cc(cc2)OC | | InChi: | InChI=1S/C12H15NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (3-methoxyphenyl)(pyrrolidin-1-yl)methanone |
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 | | R9J | | Name: | 2-methyl-N-(4-methylphenyl)-L-alanine | | Formula: | C11 H15 N O2 | | SMILES: | c1(ccc(cc1)C)NC(C)(C)C(O)=O | | InChi: | InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14) | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 2-methyl-N-(4-methylphenyl)-L-alanine |
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 | | R9V | | Name: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol | | Formula: | C14 H19 N O | | SMILES: | c1ccccc1CN3C2CC(CC3CC2)O | | InChi: | InChI=1S/C14H19NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t12-,13+,14+ | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol |
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 | | RAY | | Name: | N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide | | Formula: | C11 H14 F N O3 | | SMILES: | C(COCCOC)(Nc1cccc(c1)F)=O | | InChi: | InChI=1S/C11H14FNO3/c1-15-5-6-16-8-11(14)13-10-4-2-3-9(12)7-10/h2-4,7H,5-6,8H2,1H3,(H,13,14) | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide |
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 | | RB7 | | Name: | N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine | | Formula: | C11 H16 Br N O2 S | | SMILES: | c1cc(Br)c(cc1CNCCS(C)(=O)=O)C | | InChi: | InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine |
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 | | RCV | | Name: | methyl [3-(aminomethyl)phenoxy]acetate | | Formula: | C10 H13 N O3 | | SMILES: | c1ccc(CN)cc1OCC(=O)OC | | InChi: | InChI=1S/C10H13NO3/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | methyl [3-(aminomethyl)phenoxy]acetate |
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 | | RDJ | | Name: | N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | | Formula: | C9 H15 N3 O2 S | | SMILES: | c1(SCC(=O)NCC)nnc(o1)C(C)C | | InChi: | InChI=1S/C9H15N3O2S/c1-4-10-7(13)5-15-9-12-11-8(14-9)6(2)3/h6H,4-5H2,1-3H3,(H,10,13) | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide |
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 | | RDM | | Name: | (2R)-2-(acetylamino)-4-phenylbutanoic acid | | Formula: | C12 H15 N O3 | | SMILES: | C(c1ccccc1)CC(C(=O)O)NC(=O)C | | InChi: | InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m1/s1 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (2R)-2-(acetylamino)-4-phenylbutanoic acid |
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 | | RDV | | Name: | 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one | | Formula: | C12 H22 N2 O | | SMILES: | C2C(CCC(=O)N1CCNCC1)CCC2 | | InChi: | InChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one |
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 | | RDY | | Name: | N-[(benzyloxy)carbonyl]-N-methyl-L-alanine | | Formula: | C12 H15 N O4 | | SMILES: | O(Cc1ccccc1)C(=O)N(C(C(O)=O)C)C | | InChi: | InChI=1S/C12H15NO4/c1-9(11(14)15)13(2)12(16)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | N-[(benzyloxy)carbonyl]-N-methyl-L-alanine |
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 | | RE4 | | Name: | 6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine | | Formula: | C11 H13 N5 | | SMILES: | c2(nc(NCc1cccnc1)cc(n2)C)N | | InChi: | InChI=1S/C11H13N5/c1-8-5-10(16-11(12)15-8)14-7-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H3,12,14,15,16) | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine |
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 | | RE7 | | Name: | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine | | Formula: | C13 H16 F N3 | | SMILES: | c1cc(ccc1F)C(NCCn2cccn2)C | | InChi: | InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine |
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 | | REG | | Name: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea | | Formula: | C11 H20 N2 O2 | | SMILES: | O=C(NC[CH]1CCCO1)NC2CCCC2 | | InChi: | InChI=1S/C11H20N2O2/c14-11(13-9-4-1-2-5-9)12-8-10-6-3-7-15-10/h9-10H,1-8H2,(H2,12,13,14)/t10-/m0/s1 | | Definition date: | 2020-02-10 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea |
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 | | Q7H | | Name: | 11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one | | Formula: | C25 H30 N6 O4 | | SMILES: | CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C5 | | InChi: | InChI=1S/C25H30N6O4/c1-30-8-3-9-31(2)22(32)15-34-21-12-18(4-5-20(21)35-19-6-10-33-11-7-19)29-25-23-17(14-30)13-26-24(23)27-16-28-25/h4-6,10,12-13,16,19H,3,7-9,11,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m1/s1 | | Definition date: | 2020-05-26 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 |
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