 | | BU0 | | Name: | 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide | | Formula: | C27 H25 N5 O2 | | SMILES: | CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1 | | InChi: | InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1 | | Definition date: | 2019-03-07 | | Last modified: | 2024-05-08 | | Release date: | 2020-02-19 | | Identifier: | 2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium |
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 | | 8L5 | | Name: | N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide | | Formula: | C16 H27 N4 O5 P | | SMILES: | NCNC(=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1 | | InChi: | InChI=1S/C16H27N4O5P/c1-12(2)8-14(15(21)18-10-17)20-26(23,24)11-19-16(22)25-9-13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,22)(H2,20,23,24)/t14-/m0/s1 | | Definition date: | 2017-02-09 | | Last modified: | 2024-05-08 | | Release date: | 2017-06-21 | | Identifier: | N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide |
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 | | ZXT | | Name: | 5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide | | Formula: | C17 H22 N4 O3 S2 | | SMILES: | CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)Nc3sc(C)cn3 | | InChi: | InChI=1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22) | | Definition date: | 2023-07-10 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide |
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 | | VPN | | Name: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate | | Formula: | C45 H83 Br4 O13 P | | SMILES: | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC | | InChi: | InChI=1S/C45H83Br4O13P/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)59-31-33(32-60-63(57,58)62-45-43(55)41(53)40(52)42(54)44(45)56)61-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2/h33-37,40-45,52-56H,3-32H2,1-2H3,(H,57,58)/t33-,34-,35?,36+,37?,40-,41-,42+,43+,44+,45-/m0/s1 | | Definition date: | 2023-09-15 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
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 | | U5D | | Name: | 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one | | Formula: | C23 H20 N2 O4 | | SMILES: | CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3 | | Definition date: | 2023-05-17 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
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 | | Y6Z | | Name: | Antascomicine B | | Formula: | C37 H57 N O10 | | SMILES: | C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O | | InChi: | InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1 | | Synonyms: | (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone | | Definition date: | 2023-11-23 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (1~{R},9~{S},12~{S},15~{R},16~{E},20~{E},23~{R},24~{S},27~{R})-15,23,27-trimethyl-1-oxidanyl-12-[(2~{R})-1-[(1~{S},2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)cyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone |
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 | | KFF | | Name: | (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid | | Formula: | C15 H24 N6 O9 P2 | | SMILES: | O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10-/m0/s1 | | Definition date: | 2023-08-11 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
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 | | WNO | | Name: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine | | Formula: | C15 H18 N4 | | SMILES: | CCN1CCN[CH]1c2cccc(n2)c3ccccn3 | | InChi: | InChI=1S/C15H18N4/c1-2-19-11-10-17-15(19)14-8-5-7-13(18-14)12-6-3-4-9-16-12/h3-9,15,17H,2,10-11H2,1H3/t15-/m1/s1 | | Definition date: | 2023-10-09 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine |
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 | | VE6 | | Name: | 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C16 H10 Br N O4 | | SMILES: | Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)ccc23 | | InChi: | InChI=1S/C16H10BrNO4/c17-9-1-6-14-12(7-9)13(15(20)16(21)22)8-18(14)10-2-4-11(19)5-3-10/h1-8,19H,(H,21,22) | | Synonyms: | 2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid | | Definition date: | 2021-05-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | U7O | | Name: | 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one | | Formula: | C18 H22 N4 O3 | | SMILES: | CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O | | InChi: | InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3 | | Definition date: | 2023-05-24 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one |
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 | | VEO | | Name: | 5-methoxy-1H-indole-2-carboxylic acid | | Formula: | C10 H9 N O3 | | SMILES: | COc1ccc2[nH]c(cc2c1)C(O)=O | | InChi: | InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) | | Definition date: | 2023-03-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-methoxy-1~{H}-indole-2-carboxylic acid |
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 | | A1H9R | | Name: | ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide | | Formula: | C11 H17 N3 O | | SMILES: | Cn1cc(C(=O)NCC2CCC2)c(C)n1 | | InChi: | InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15) | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide |
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 | | A1H9U | | Name: | ~{N}-(3-azanyl-2-methyl-phenyl)propanamide | | Formula: | C10 H14 N2 O | | SMILES: | CCC(=O)Nc1cccc(N)c1C | | InChi: | InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) | | Synonyms: | N-(3-amino-2-methylphenyl)propanamide | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N}-(3-azanyl-2-methyl-phenyl)propanamide |
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 | | A1H9V | | Name: | ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide | | Formula: | C5 H9 N3 O2 S | | SMILES: | CN(C)[S](=O)(=O)c1c[nH]nc1 | | InChi: | InChI=1S/C5H9N3O2S/c1-8(2)11(9,10)5-3-6-7-4-5/h3-4H,1-2H3,(H,6,7) | | Synonyms: | N,N-dimethyl-1H-pyrazole-4-sulfonamide | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide |
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 | | W4X | | Name: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O5 | | SMILES: | OC(=O)C(=O)c1cn(c2ccc(O)c(O)c2)c3ccc(cc13)c4ccccc4 | | InChi: | InChI=1S/C22H15NO5/c24-19-9-7-15(11-20(19)25)23-12-17(21(26)22(27)28)16-10-14(6-8-18(16)23)13-4-2-1-3-5-13/h1-12,24-25H,(H,27,28) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | W52 | | Name: | 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O4 | | SMILES: | Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4 | | InChi: | InChI=1S/C22H15NO4/c24-17-9-7-16(8-10-17)23-13-19(21(25)22(26)27)18-12-15(6-11-20(18)23)14-4-2-1-3-5-14/h1-13,24H,(H,26,27) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | W5E | | Name: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O6 | | SMILES: | Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4 | | InChi: | InChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | TXJ | | Name: | [(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid | | Formula: | C8 H16 N3 O12 P3 | | SMILES: | NC1=NC(=O)N(C[CH](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1 | | InChi: | InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1 | | Definition date: | 2023-05-10 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | [(2~{S})-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid |
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 | | WCW | | Name: | 4-azanyl-1-phenyl-piperidine-4-carboxylic acid | | Formula: | C12 H16 N2 O2 | | SMILES: | NC1(CCN(CC1)c2ccccc2)C(O)=O | | InChi: | InChI=1S/C12H16N2O2/c13-12(11(15)16)6-8-14(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16) | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-azanyl-1-phenyl-piperidine-4-carboxylic acid |
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 | | WD2 | | Name: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine | | Formula: | C10 H12 F3 N3 | | SMILES: | FC(F)(F)c1ccnc(c1)N2CCNCC2 | | InChi: | InChI=1S/C10H12F3N3/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2 | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine |
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 | | WD5 | | Name: | 4-(4-chlorophenyl)piperidin-4-ol | | Formula: | C11 H14 Cl N O | | SMILES: | OC1(CCNCC1)c2ccc(Cl)cc2 | | InChi: | InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2 | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-(4-chlorophenyl)piperidin-4-ol |
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 | | F3L | | Name: | 4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile | | Formula: | C17 H16 Cl F N4 O4 S | | SMILES: | NC[C]1(O)CN(C[CH]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3 | | InChi: | InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1 | | Synonyms: | 4-[(3S,4S)-4-(aminomethyl)-1-(5-chloropyridin-2-yl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile | | Definition date: | 2023-06-27 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile |
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 | | F9M | | Name: | [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{S},5~{R})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | | Formula: | C25 H23 F3 N8 O S2 | | SMILES: | Cc1sc(c(C)n1)c2csc(Nc3ccc(cn3)C(=O)N4[CH]5CC[CH]4CN(C5)c6ncc(cn6)C(F)(F)F)n2 | | InChi: | InChI=1S/C25H23F3N8OS2/c1-13-21(39-14(2)32-13)19-12-38-24(33-19)34-20-6-3-15(7-29-20)22(37)36-17-4-5-18(36)11-35(10-17)23-30-8-16(9-31-23)25(26,27)28/h3,6-9,12,17-18H,4-5,10-11H2,1-2H3,(H,29,33,34)/t17-,18+ | | Definition date: | 2023-07-04 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | [6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{S},5~{R})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone |
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 | | FDO | | Name: | (2~{R})-4-methyl-2-(methylamino)pentanamide | | Formula: | C7 H16 N2 O | | SMILES: | CN[CH](CC(C)C)C(N)=O | | InChi: | InChI=1S/C7H16N2O/c1-5(2)4-6(9-3)7(8)10/h5-6,9H,4H2,1-3H3,(H2,8,10)/t6-/m1/s1 | | Definition date: | 2023-07-19 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2~{R})-4-methyl-2-(methylamino)pentanamide |
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 | | 4Q8 | | Name: | 5-methyl-1-(phenylmethyl)imidazole | | Formula: | C11 H12 N2 | | SMILES: | Cc1cncn1Cc2ccccc2 | | InChi: | InChI=1S/C11H12N2/c1-10-7-12-9-13(10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3 | | Definition date: | 2023-01-09 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-methyl-1-(phenylmethyl)imidazole |
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