| 89W | Name: | N-[(3R)-piperidin-3-yl]benzamide | Formula: | C12 H16 N2 O | SMILES: | O=C(NC1CCCNC1)c1ccccc1 | InChi: | InChI=1S/C12H16N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)/t11-/m1/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-[(3R)-piperidin-3-yl]benzamide |
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| 8AB | Name: | (3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine | Formula: | C11 H17 N3 | SMILES: | Cc1nc(ccc1)N1CC(C)NCC1 | InChi: | InChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m0/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (3S)-3-methyl-1-(6-methylpyridin-2-yl)piperazine |
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| 8AK | Name: | N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide | Formula: | C11 H16 N2 O2 | SMILES: | Cc1cc(no1)C(=O)N(C1CC1)C(C)C | InChi: | InChI=1S/C11H16N2O2/c1-7(2)13(9-4-5-9)11(14)10-6-8(3)15-12-10/h6-7,9H,4-5H2,1-3H3 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-cyclopropyl-5-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide |
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| 8B2 | Name: | (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine | Formula: | C12 H18 N2 O | SMILES: | CC(N)c1ccc(cc1)N1CCOCC1 | InChi: | InChI=1S/C12H18N2O/c1-10(13)11-2-4-12(5-3-11)14-6-8-15-9-7-14/h2-5,10H,6-9,13H2,1H3/t10-/m1/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (1R)-1-[4-(morpholin-4-yl)phenyl]ethan-1-amine |
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| 8BC | Name: | 2-acetamido-6-fluorobenzoic acid | Formula: | C9 H8 F N O3 | SMILES: | O=C(C)Nc1cccc(F)c1C(=O)O | InChi: | InChI=1S/C9H8FNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 2-acetamido-6-fluorobenzoic acid |
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| 8BI | Name: | (1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine | Formula: | C12 H21 N3 | SMILES: | CC1(C)CC(NCc2cc[NH]n2)C(C)C1 | InChi: | InChI=1S/C12H21N3/c1-9-6-12(2,3)7-11(9)13-8-10-4-5-14-15-10/h4-5,9,11,13H,6-8H2,1-3H3,(H,14,15)/t9-,11-/m1/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (1R,2R)-2,4,4-trimethyl-N-[(1H-pyrazol-3-yl)methyl]cyclopentan-1-amine |
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| 8BT | Name: | N-cyclopentylmethanesulfonamide | Formula: | C6 H13 N O2 S | SMILES: | O=S(=O)(C)NC1CCCC1 | InChi: | InChI=1S/C6H13NO2S/c1-10(8,9)7-6-4-2-3-5-6/h6-7H,2-5H2,1H3 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-cyclopentylmethanesulfonamide |
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| 8C2 | Name: | N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine | Formula: | C12 H21 N3 | SMILES: | Cc1n[NH]c(C)c1CNC1CCCCC1 | InChi: | InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15) | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine |
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| 8CH | Name: | methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate | Formula: | C9 H17 N O4 S | SMILES: | CC1CCCN(C1C(=O)OC)S(=O)(C)=O | InChi: | InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate |
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| 8CN | Name: | (2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one | Formula: | C9 H18 N2 O | SMILES: | CC1CCCCN1C(=O)C(C)N | InChi: | InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one |
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| 8CZ | Name: | N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide | Formula: | C11 H16 N2 O S | SMILES: | O=C(N(C)C(C)C1CC1)c1scnc1C | InChi: | InChI=1S/C11H16N2OS/c1-7-10(15-6-12-7)11(14)13(3)8(2)9-4-5-9/h6,8-9H,4-5H2,1-3H3/t8-/m0/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide |
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| 8D8 | Name: | (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide | Formula: | C11 H14 N2 O2 | SMILES: | O=C(NC(C)C1CC1)C1C=CC=NC1=O | InChi: | InChI=1S/C11H14N2O2/c1-7(8-4-5-8)13-11(15)9-3-2-6-12-10(9)14/h2-3,6-9H,4-5H2,1H3,(H,13,15)/t7-,9?/m1/s1 | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide |
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| 8DH | Name: | N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide | Formula: | C8 H17 N3 O3 S | SMILES: | O=C1CN(CCN1)S(=O)(=O)N(C)C(C)C | InChi: | InChI=1S/C8H17N3O3S/c1-7(2)10(3)15(13,14)11-5-4-9-8(12)6-11/h7H,4-6H2,1-3H3,(H,9,12) | Definition date: | 2021-09-14 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide |
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| 3VI | Name: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} | Formula: | C13 H14 N4 O2 | SMILES: | ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1 | InChi: | InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2 | Definition date: | 2021-07-06 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} |
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| 7Q9 | Name: | [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate | Formula: | C29 H57 N O8 P | SMILES: | C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CC | InChi: | InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1 | Definition date: | 2021-08-17 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-7-(propanoyloxy)-3,5,9-trioxa-4lambda~5~-phosphaheptacos-18-en-1-aminium |
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| 7T8 | Name: | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate | Formula: | C31 H37 N O10 | SMILES: | CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O | InChi: | InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1 | Definition date: | 2021-08-19 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate |
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| 4Y4 | Name: | 1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one | Formula: | C21 H27 N O3 | SMILES: | CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2 | InChi: | InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1 | Definition date: | 2021-08-10 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 1-[2-[(2~{R})-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one |
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| 6IY | Name: | (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate | Formula: | C28 H56 N O8 P | SMILES: | NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O | InChi: | InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1 | Definition date: | 2020-12-17 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate |
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| SBV | Name: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside | Formula: | C27 H49 N6 O12 P | SMILES: | c4(CNCC3CCC(C(OC1C(CC(N)C(C1O)OC2C(O)C(NC)C(CO2)(C)O)N)O3)N)c(COP(O)(O)=O)cnc(c4O)C | InChi: | InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16-,17+,18-,20+,21-,22-,23+,24-,25-,26-,27+/m1/s1 | Synonyms: | PLP-sisomicin | Definition date: | 2020-03-06 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside |
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| PEE | Name: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine | Formula: | C41 H78 N O8 P | SMILES: | NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC | InChi: | InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 | Synonyms: | DOPE | Definition date: | 1999-07-08 | Last modified: | 2021-09-17 | Identifier: | (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate |
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| TG2 | Name: | 4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid | Formula: | C18 H17 N O4 | SMILES: | OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3 | InChi: | InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1 | Definition date: | 2020-12-22 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid |
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| TJ5 | Name: | (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid | Formula: | C18 H17 N O4 | SMILES: | OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3 | InChi: | InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1 | Definition date: | 2020-12-22 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | (2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid |
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| U8N | Name: | 4-oxidanyl-2~{H}-isoquinolin-1-one | Formula: | C9 H7 N O2 | SMILES: | OC1=CNC(=O)c2ccccc12 | InChi: | InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12) | Definition date: | 2021-02-02 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 4-oxidanyl-2~{H}-isoquinolin-1-one |
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| UJ2 | Name: | 2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid | Formula: | C22 H18 N2 O3 | SMILES: | CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4 | InChi: | InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1 | Definition date: | 2021-02-23 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid |
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| UJ5 | Name: | 2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid | Formula: | C19 H20 N2 O3 | SMILES: | CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C | InChi: | InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1 | Definition date: | 2021-02-23 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | 2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid |
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