| 7OO | Name: | [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid | Formula: | C37 H44 N3 O4 P | SMILES: | CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O | InChi: | InChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1 | Definition date: | 2021-08-12 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid |
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| 81X | Name: | 4-(aminomethyl)phthalazin-1(2H)-one | Formula: | C9 H9 N3 O | SMILES: | O=C1NN=C(CN)c2ccccc12 | InChi: | InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13) | Definition date: | 2021-09-02 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | 4-(aminomethyl)phthalazin-1(2H)-one |
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| 84W | Name: | [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium | Formula: | C13 H14 N5 O | SMILES: | Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1 | InChi: | InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1 | Definition date: | 2021-09-04 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium |
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| 85E | Name: | {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium | Formula: | C24 H18 F N6 O | SMILES: | N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 | InChi: | InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1 | Definition date: | 2021-09-04 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium |
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| 85K | Name: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium | Formula: | C23 H19 Cl F N6 O2 | SMILES: | N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 | InChi: | InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1 | Definition date: | 2021-09-04 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium |
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| 91Q | Name: | 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol | Formula: | C12 H16 N2 O | SMILES: | CN(C)CCc1c[nH]c2cccc(O)c12 | InChi: | InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3 | Definition date: | 2021-12-31 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol |
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| 93F | Name: | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene | Formula: | C24 H31 N3 O | SMILES: | COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C)CCN3c45 | InChi: | InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1 | Definition date: | 2022-01-01 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene |
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| 97L | Name: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile | Formula: | C22 H16 N6 O S | SMILES: | O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N | InChi: | InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29) | Definition date: | 2021-10-05 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile |
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| 97X | Name: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile | Formula: | C24 H18 N6 O | SMILES: | N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1 | InChi: | InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31) | Definition date: | 2021-10-05 | Last modified: | 2022-01-21 | Release date: | 2022-01-26 | Identifier: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile |
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| UJW | Name: | 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide | Formula: | C13 H15 N3 S | SMILES: | NCCc1sc(cc1c2ccccc2)C(N)=N | InChi: | InChI=1S/C13H15N3S/c14-7-6-11-10(8-12(17-11)13(15)16)9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H3,15,16) | Synonyms: | 5-(2-aminoethyl)-4-phenylthiophene-2-carboximidamide | Definition date: | 2021-02-25 | Last modified: | 2022-01-20 | Release date: | 2022-01-12 | Identifier: | 5-(2-azanylethyl)-4-phenyl-thiophene-2-carboximidamide |
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| VCW | Name: | [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | Formula: | C9 H18 O10 S | SMILES: | OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1 | Synonyms: | sulfoquinovosyl glycerol | Definition date: | 2021-05-05 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
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| WOV | Name: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid | Formula: | C13 H13 N O3 | SMILES: | c1(C)ccc(n1c2ccc(cc2C(O)=O)O)C | InChi: | InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17) | Definition date: | 2020-11-02 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid |
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| ZPJ | Name: | cyclopropanecarboxylic acid | Formula: | C4 H6 O2 | SMILES: | O=C(O)C1CC1 | InChi: | InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6) | Definition date: | 2021-05-18 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | cyclopropanecarboxylic acid |
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| ZPM | Name: | cyclobutanecarboxylic acid | Formula: | C5 H8 O2 | SMILES: | O=C(O)C1CCC1 | InChi: | InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7) | Definition date: | 2021-05-18 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | cyclobutanecarboxylic acid |
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| ZPS | Name: | cyclobutane-1,1-dicarboxylic acid | Formula: | C6 H8 O4 | SMILES: | O=C(O)C1(CCC1)C(O)=O | InChi: | InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10) | Definition date: | 2021-05-18 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | cyclobutane-1,1-dicarboxylic acid |
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| XA4 | Name: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one | Formula: | C30 H38 N8 O2 | SMILES: | c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C | InChi: | InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1 | Definition date: | 2020-12-07 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | (5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one |
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| WDP | Name: | Sequanamycin 9 | Formula: | C61 H102 N4 O20 S | SMILES: | CC3C(OC1C(C(/CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C(C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3)=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C | InChi: | InChI=1S/C61H102N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,46-54,57-58,62,67-68H,25-31H2,1-19H3,(H,63,71)/b64-44+/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1 | Definition date: | 2020-10-19 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-{[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propan-2-yl]-10-{[(2S,3R,4E,6R)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-[({2-methyl-1-[(phenylsulfonyl)amino]propan-2-yl}carbamoyl)oxy]-6,14-dioxo-12-{[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy}-1-oxacyclotetradecan-4-yl 3-methylbutanoate (non-preferred name) |
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| XRP | Name: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole | Formula: | C16 H15 N3 S | SMILES: | c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C | InChi: | InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3 | Definition date: | 2021-01-07 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole |
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| JBC | Name: | 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid | Formula: | C14 H10 N2 O6 | SMILES: | OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O | InChi: | InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+ | Definition date: | 2021-05-12 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid |
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| JBF | Name: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid | Formula: | C15 H9 F N2 O3 | SMILES: | OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F | InChi: | InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) | Definition date: | 2021-05-12 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
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| JBL | Name: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid | Formula: | C21 H15 N3 O4 | SMILES: | OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O | InChi: | InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) | Definition date: | 2021-05-12 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid |
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| JBO | Name: | 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid | Formula: | C14 H11 F3 N2 O2 | SMILES: | Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F | InChi: | InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) | Definition date: | 2021-05-12 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid |
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| JBR | Name: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid | Formula: | C23 H16 O6 | SMILES: | OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O | InChi: | InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) | Definition date: | 2021-05-12 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid |
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| V4J | Name: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | Formula: | C18 H32 N2 O5 S | SMILES: | C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)=O | InChi: | InChI=1S/C18H32N2O5S/c1-2-13(21)6-5-9-24-10-11-25-16(22)8-4-3-7-15-17-14(12-26-15)19-18(23)20-17/h13-15,17,21H,2-12H2,1H3,(H2,19,20,23)/t13-,14+,15+,17+/m1/s1 | Definition date: | 2020-06-25 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
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| V85 | Name: | (2R)-N,3-diphenyl-2-sulfanyl-propanamide | Formula: | C15 H15 N O S | SMILES: | S[CH](Cc1ccccc1)C(=O)Nc2ccccc2 | InChi: | InChI=1S/C15H15NOS/c17-15(16-13-9-5-2-6-10-13)14(18)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2,(H,16,17)/t14-/m1/s1 | Synonyms: | N,3-diphenyl-2-sulfanylpropanamide | Definition date: | 2021-04-26 | Last modified: | 2022-01-14 | Release date: | 2022-01-19 | Identifier: | (2~{R})-~{N},3-diphenyl-2-sulfanyl-propanamide |
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