| GJ0 | Name: | (2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid | Formula: | C16 H13 Br F2 N2 O4 | SMILES: | N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O | InChi: | InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1 | Synonyms: | WAY-213613 | Definition date: | 2022-05-13 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | (2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid |
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| 5VP | Name: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol | Formula: | C19 H14 Cl N3 O S | SMILES: | Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1 | InChi: | InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23) | Definition date: | 2021-07-23 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol |
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| GOR | Name: | 6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid | Formula: | C16 H9 N O6 | SMILES: | OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+]([O-])=O | InChi: | InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) | Definition date: | 2021-06-14 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | 6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid |
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| 1K1 | Name: | [(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate | Formula: | C46 H89 N2 O11 P | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC | InChi: | InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1 | Definition date: | 2021-06-29 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | [(2~{R})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate |
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| HT9 | Name: | coproporphyrin III | Formula: | C36 H38 N4 O8 | SMILES: | Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C | InChi: | InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- | Definition date: | 2021-02-01 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | 3-[(1~{Z},14~{Z})-8,13,18-tris(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid |
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| HWP | Name: | [(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate | Formula: | C39 H79 N2 O6 P | SMILES: | CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC | InChi: | InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1 | Synonyms: | N-Palmitoylsphingomyelin | Definition date: | 2022-05-27 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | [(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate |
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| IRZ | Name: | N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Formula: | C24 H32 Cl N3 O5 | SMILES: | Clc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O | InChi: | InChI=1S/C24H32ClN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1 | Definition date: | 2022-01-27 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
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| IS5 | Name: | N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Formula: | C24 H32 F N3 O5 | SMILES: | Fc1cccc(c1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=O | InChi: | InChI=1S/C24H32FN3O5/c1-14(2)8-21(23(31)27-19(12-29)10-16-6-7-26-22(16)30)28-24(32)33-13-17-11-20(17)15-4-3-5-18(25)9-15/h3-5,9,12,14,16-17,19-21H,6-8,10-11,13H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-/m0/s1 | Definition date: | 2022-01-27 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
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| ISG | Name: | N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide | Formula: | C24 H33 N3 O5 | SMILES: | CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O | InChi: | InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1 | Definition date: | 2022-01-27 | Last modified: | 2022-06-17 | Release date: | 2022-06-22 | Identifier: | N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide |
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| ZTH | Name: | (S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE | Formula: | C8 H13 N2 O7 P | SMILES: | O=P(O)(O)OCC(O)CN1C=C(C(=O)NC1=O)C | InChi: | InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m0/s1 | Definition date: | 2008-03-28 | Last modified: | 2022-06-13 | Identifier: | (2S)-2-hydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl dihydrogen phosphate |
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| QBT | Name: | [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE | Formula: | C10 H17 N2 O8 P | SMILES: | C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O | InChi: | InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6-,7+,8+/m0/s1 | Definition date: | 2010-12-08 | Last modified: | 2022-06-13 | Identifier: | [(2R,3S,5R)-3-hydroxy-5-[(5S)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate |
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| 8RJ | Name: | (R)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE | Formula: | C8 H13 N2 O7 P | SMILES: | P(OCC(CN1C(NC(=O)C(C)=C1)=O)O)(O)(O)=O | InChi: | InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m1/s1 | Definition date: | 2017-03-03 | Last modified: | 2022-06-13 | Release date: | 2017-06-21 | Identifier: | (2R)-2-hydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl dihydrogen phosphate |
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| 92F | Name: | 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile | Formula: | C13 H14 N5 O7 P | SMILES: | P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N | InChi: | InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1 | Definition date: | 2017-12-01 | Last modified: | 2022-06-13 | Release date: | 2018-11-21 | Identifier: | 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile |
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| T23 | Name: | 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE | Formula: | C12 H19 N2 O8 P | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O | InChi: | InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1 | Definition date: | 1999-12-29 | Last modified: | 2022-06-13 | Identifier: | 3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate) |
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| T2S | Name: | THYMIDINE-5'-DITHIOPHOSPHORATE | Formula: | C10 H15 N2 O6 P S2 | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S | InChi: | InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1 | Definition date: | 2001-11-02 | Last modified: | 2022-06-13 | Identifier: | 5'-O-[(dithiophosphono)]thymidine |
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| XQS | Name: | sibrafiban (active form) | Formula: | C18 H24 N4 O5 | SMILES: | C1(OCC(O)=O)CCN(CC1)C(=O)C(NC(c2ccc(/C(N)=N)cc2)=O)C | InChi: | InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)/t11-/m0/s1 | Synonyms: | ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid | Definition date: | 2021-01-04 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid |
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| WW6 | Name: | N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide | Formula: | C15 H19 Cl N2 O2 S | SMILES: | NCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl | InChi: | InChI=1S/C15H19ClN2O2S/c16-14-8-4-7-13-12(14)6-5-9-15(13)21(19,20)18-11-3-1-2-10-17/h4-9,18H,1-3,10-11,17H2 | Definition date: | 2022-03-28 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide |
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| WW9 | Name: | N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide | Formula: | C17 H23 Cl N2 O2 S | SMILES: | NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl | InChi: | InChI=1S/C17H23ClN2O2S/c18-16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)20-13-5-3-1-2-4-12-19/h6-11,20H,1-5,12-13,19H2 | Definition date: | 2022-03-28 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide |
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| ZM2 | Name: | (1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate | Formula: | C6 H18 O24 P6 | SMILES: | O=P(O)(O)OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O | InChi: | InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1 | Definition date: | 2022-01-21 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | (1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
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| 7IC | Name: | 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole | Formula: | C21 H18 N2 O2 S | SMILES: | Cc1ccc2c([nH]c(c3ccccc3)c2[CH](C[N+]([O-])=O)c4sccc4)c1 | InChi: | InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3/t17-/m0/s1 | Definition date: | 2021-10-05 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | 6-methyl-3-[(1~{S})-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1~{H}-indole |
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| 7IR | Name: | (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione | Formula: | C36 H39 N7 O6 | SMILES: | CN1CCOCCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2 | InChi: | InChI=1S/C36H39N7O6/c1-22-12-24(13-26-21-39-42-31(22)26)15-29-34(45)43(2)5-7-48-9-11-49-10-8-47-6-3-4-23-14-28-32(38-19-23)41-35(46)36(28)17-25-16-27(33(44)40-29)20-37-30(25)18-36/h3-4,12-14,16,19-21,29H,5-11,15,17-18H2,1-2H3,(H,39,42)(H,40,44)(H,38,41,46)/b4-3+/t29-,36+/m1/s1 | Definition date: | 2021-08-09 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 |
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| 7IU | Name: | (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione | Formula: | C34 H33 N5 O6 | SMILES: | CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6coc7ccccc67)C1=O)c3c2 | InChi: | InChI=1S/C34H33N5O6/c1-39-8-10-44-12-11-43-9-4-5-21-13-26-30(36-18-21)38-33(42)34(26)16-22-14-23(19-35-28(22)17-34)31(40)37-27(32(39)41)15-24-20-45-29-7-3-2-6-25(24)29/h2-7,13-14,18-20,27H,8-12,15-17H2,1H3,(H,37,40)(H,36,38,42)/b5-4+/t27-,34+/m1/s1 | Definition date: | 2021-08-09 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 |
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| N0Y | Name: | 1-benzyl-4-methoxybenzene | Formula: | C14 H14 O | SMILES: | c1c(cccc1)Cc2ccc(cc2)OC | InChi: | InChI=1S/C14H14O/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3 | Definition date: | 2019-04-29 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | 1-benzyl-4-methoxybenzene |
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| RKX | Name: | 4-methoxybenzenecarboximidamide | Formula: | C8 H10 N2 O | SMILES: | COc1ccc(cc1)C(N)=N | InChi: | InChI=1S/C8H10N2O/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10) | Definition date: | 2021-12-21 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | 4-methoxybenzenecarboximidamide |
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| E3W | Name: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid | Formula: | C29 H25 N7 O6 S | SMILES: | O=C(Nc1ccc(cc1)c1ccc(OCc2ccccc2)c(c1)C(=O)O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N | InChi: | InChI=1S/C29H25N7O6S/c30-27-34-28(32-21-11-13-23(14-12-21)43(31,40)41)35-36(27)29(39)33-22-9-6-19(7-10-22)20-8-15-25(24(16-20)26(37)38)42-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,33,39)(H,37,38)(H2,31,40,41)(H3,30,32,34,35) | Definition date: | 2021-12-01 | Last modified: | 2022-06-10 | Release date: | 2022-06-15 | Identifier: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid |
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