 | | 5VI | | Name: | (2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid | | Formula: | C20 H36 N O10 P | | SMILES: | CCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=C | | InChi: | InChI=1S/C20H36NO10P/c1-3-5-6-7-8-9-10-12-19(23)31-16(13-28-18(22)11-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h3,16-17H,1,4-15,21H2,2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1 | | Definition date: | 2021-08-24 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (2~{S})-2-azanyl-3-[[(2~{S})-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid |
|
 | | 87N | | Name: | [(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | | Formula: | C18 H29 N3 O15 P2 | | SMILES: | CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP(=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1O | | InChi: | InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14-,15-,17-/m1/s1 | | Definition date: | 2021-09-09 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (2R,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | 87Z | | Name: | [(2~{R},3~{R},4~{S},5~{R},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | | Formula: | C18 H29 N3 O15 P2 | | SMILES: | CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP(=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1O | | InChi: | InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 | | Definition date: | 2021-09-09 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (2R,3R,4S,5R,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | 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 |
|
 | | 8A5 | | Name: | 4-[(3,4-dimethoxyphenyl)methyl]morpholine | | Formula: | C13 H19 N O3 | | SMILES: | COc1ccc(cc1OC)CN1CCOCC1 | | InChi: | InChI=1S/C13H19NO3/c1-15-12-4-3-11(9-13(12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3 | | Definition date: | 2021-09-14 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | 4-[(3,4-dimethoxyphenyl)methyl]morpholine |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 7AI | | Name: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | | Formula: | C33 H35 F3 N2 O6 S | | SMILES: | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)cc1 | | InChi: | InChI=1S/C33H35F3N2O6S/c34-33(35,36)21-38(24-8-14-27(15-9-24)43-19-18-37-16-2-1-3-17-37)45(41,42)29-20-28-30(22-4-10-25(39)11-5-22)31(32(29)44-28)23-6-12-26(40)13-7-23/h4-15,28-29,32,39-40H,1-3,16-21H2/t28-,29+,32+/m0/s1 | | Definition date: | 2021-08-11 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
|
 | | 7EI | | Name: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide | | Formula: | C34 H37 F3 N2 O6 S | | SMILES: | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1 | | InChi: | InChI=1S/C34H37F3N2O6S/c1-43-27-15-9-25(10-16-27)39(22-34(35,36)37)46(41,42)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-28(14-8-24)44-20-19-38-17-3-2-4-18-38/h5-16,29-30,33,40H,2-4,17-22H2,1H3/t29-,30+,33+/m1/s1 | | Definition date: | 2021-08-11 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
|
 | | 61D | | Name: | hypoiodous acid | | Formula: | H I O | | SMILES: | OI | | InChi: | InChI=1S/HIO/c1-2/h2H | | Definition date: | 2021-09-08 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | hypoiodous acid |
|
 | | 65I | | Name: | (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate | | Formula: | C22 H44 N O8 P | | SMILES: | NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O | | InChi: | InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1 | | Definition date: | 2020-12-18 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate |
|
 | | 73I | | Name: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide | | Formula: | C26 H22 F3 N O6 S | | SMILES: | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1 | | InChi: | InChI=1S/C26H22F3NO6S/c27-26(28,29)14-30(17-5-11-20(33)12-6-17)37(34,35)22-13-21-23(15-1-7-18(31)8-2-15)24(25(22)36-21)16-3-9-19(32)10-4-16/h1-12,21-22,25,31-33H,13-14H2/t21-,22+,25+/m0/s1 | | Definition date: | 2021-08-11 | | Last modified: | 2021-09-17 | | Release date: | 2021-09-22 | | Identifier: | (1S,2R,4S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
