 | | RLG | | Name: | (4R)-1-methyl-4-phenylpyrrolidin-2-one | | Formula: | C11 H13 N O | | SMILES: | CN1CC(CC1=O)c2ccccc2 | | InChi: | InChI=1S/C11H13NO/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1 | | Definition date: | 2020-02-17 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (4R)-1-methyl-4-phenylpyrrolidin-2-one |
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 | | RLS | | Name: | (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one | | Formula: | C16 H22 N2 O3 S | | SMILES: | CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O | | InChi: | InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1 | | Definition date: | 2020-02-17 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one |
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 | | RLV | | Name: | 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide | | Formula: | C14 H20 N2 O3 S | | SMILES: | CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1)C2)=O | | InChi: | InChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-4-11(5-7-13)12-9-14(17)16(2)10-12/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m0/s1 | | Definition date: | 2020-02-17 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide |
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 | | RLY | | Name: | N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide | | Formula: | C23 H30 N2 O5 S | | SMILES: | c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O | | InChi: | InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1 | | Definition date: | 2020-02-17 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide |
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 | | SHN | | Name: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid | | Formula: | C42 H46 N4 O16 | | SMILES: | C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O | | InChi: | InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1 | | Definition date: | 2019-06-20 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
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 | | Y8A | | Name: | 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline | | Formula: | C20 H19 Cl N2 O | | SMILES: | c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)Cl | | InChi: | InChI=1S/C20H19ClN2O/c1-13-20-17(9-10-22-13)18-11-16(24-2)7-8-19(18)23(20)12-14-3-5-15(21)6-4-14/h3-8,11H,9-10,12H2,1-2H3 | | Definition date: | 2019-11-29 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline |
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 | | J8N | | Name: | 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide | | Formula: | C16 H17 Cl N2 O4 S2 | | SMILES: | N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | | InChi: | InChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23) | | Definition date: | 2019-02-11 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide |
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 | | J9W | | Name: | 1,3-benzoxazine-2,4-dione | | Formula: | C8 H5 N O3 | | SMILES: | O=C1NC(=O)c2ccccc2O1 | | InChi: | InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11) | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 1,3-benzoxazine-2,4-dione |
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 | | JA5 | | Name: | methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate | | Formula: | C9 H9 N O3 S | | SMILES: | COC(=O)c1[nH]c2sc(CO)cc2c1 | | InChi: | InChI=1S/C9H9NO3S/c1-13-9(12)7-3-5-2-6(4-11)14-8(5)10-7/h2-3,10-11H,4H2,1H3 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate |
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 | | JA8 | | Name: | 5-bromanyl-1,3-benzothiazol-2-amine | | Formula: | C7 H5 Br N2 S | | SMILES: | Nc1sc2ccc(Br)cc2n1 | | InChi: | InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 5-bromanyl-1,3-benzothiazol-2-amine |
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 | | JAB | | Name: | 1,2-oxazole-5-carbothioamide | | Formula: | C4 H4 N2 O S | | SMILES: | NC(=S)c1oncc1 | | InChi: | InChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8) | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 1,2-oxazole-5-carbothioamide |
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 | | JAE | | Name: | 1,3-benzothiazol-6-amine | | Formula: | C7 H6 N2 S | | SMILES: | Nc1ccc2ncsc2c1 | | InChi: | InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 1,3-benzothiazol-6-amine |
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 | | JAH | | Name: | (6-phenylpyridin-3-yl)methanamine | | Formula: | C12 H12 N2 | | SMILES: | NCc1ccc(nc1)c2ccccc2 | | InChi: | InChI=1S/C12H12N2/c13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11/h1-7,9H,8,13H2 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (6-phenylpyridin-3-yl)methanamine |
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 | | JB5 | | Name: | quinoxalin-6-amine | | Formula: | C8 H7 N3 | | SMILES: | Nc1ccc2nccnc2c1 | | InChi: | InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | quinoxalin-6-amine |
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 | | JB8 | | Name: | 1~{H}-indol-6-ylboronic acid | | Formula: | C8 H8 B N O2 | | SMILES: | OB(O)c1ccc2cc[nH]c2c1 | | InChi: | InChI=1S/C8H8BNO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10-12H | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 1~{H}-indol-6-ylboronic acid |
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 | | JBE | | Name: | 3-nitropyridin-2-amine | | Formula: | C5 H5 N3 O2 | | SMILES: | Nc1ncccc1[N+]([O-])=O | | InChi: | InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7) | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 3-nitropyridin-2-amine |
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 | | JBH | | Name: | 3,4-dihydroquinazolin-4-ol | | Formula: | C8 H8 N2 O | | SMILES: | O[CH]1NC=Nc2ccccc12 | | InChi: | InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)/t8-/m1/s1 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 3,4-dihydroquinazolin-4-ol |
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 | | JBK | | Name: | 2-azanyl-3-nitro-phenol | | Formula: | C6 H6 N2 O3 | | SMILES: | Nc1c(O)cccc1[N+]([O-])=O | | InChi: | InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 2-azanyl-3-nitro-phenol |
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 | | JBQ | | Name: | 5-fluoranyl-3,4-dihydroquinazolin-4-ol | | Formula: | C8 H7 F N2 O | | SMILES: | O[CH]1NC=Nc2cccc(F)c12 | | InChi: | InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)/t8-/m0/s1 | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 5-fluoranyl-3,4-dihydroquinazolin-4-ol |
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 | | JBZ | | Name: | 6-methoxy-1,3-benzothiazole-2-carboxylic acid | | Formula: | C9 H7 N O3 S | | SMILES: | COc1ccc2nc(sc2c1)C(O)=O | | InChi: | InChI=1S/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12) | | Definition date: | 2019-02-13 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | 6-methoxy-1,3-benzothiazole-2-carboxylic acid |
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 | | C6X | | Name: | 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide | | Formula: | C23 H18 N4 O2 | | SMILES: | CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23 | | InChi: | InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28) | | Definition date: | 2019-04-12 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 |
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 | | C89 | | Name: | 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one | | Formula: | C28 H27 N5 O2 | | SMILES: | CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2 | | InChi: | InChI=1S/C28H27N5O2/c1-30-12-14-32(15-13-30)27(34)21-7-3-6-19(16-21)18-33-23-10-4-9-22-25(23)24(31(2)28(22)35)17-20-8-5-11-29-26(20)33/h3-11,16-17H,12-15,18H2,1-2H3 | | Definition date: | 2019-04-12 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 |
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 | | BKR | | Name: | Deacetyltaxol | | Formula: | C45 H49 N O13 | | SMILES: | O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7 | | InChi: | InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 | | Definition date: | 2019-02-14 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate |
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 | | BOF | | Name: | (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one | | Formula: | C23 H25 N5 O | | SMILES: | CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O | | InChi: | InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1 | | Definition date: | 2019-02-26 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one |
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 | | BQ0 | | Name: | (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one | | Formula: | C31 H39 N7 O2 | | SMILES: | CC6N(C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c4c(C)cc(cc4)C)ccc5N(C6=O)C | | InChi: | InChI=1S/C31H39N7O2/c1-20-10-12-25(21(2)18-20)38-29(32-28(33-38)31(40)36-16-14-34(4)15-17-36)23-11-13-26-27(19-23)37(24-8-6-7-9-24)22(3)30(39)35(26)5/h10-13,18-19,22,24H,6-9,14-17H2,1-5H3/t22-/m1/s1 | | Definition date: | 2019-02-26 | | Last modified: | 2020-02-21 | | Release date: | 2020-02-26 | | Identifier: | (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one |
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