 | | 9R0 | | Name: | 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid | | Formula: | C28 H25 Cl2 N3 O4 S | | SMILES: | c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl | | InChi: | InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+ | | Definition date: | 2018-06-26 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid |
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 | | 9R3 | | Name: | 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid | | Formula: | C29 H27 Cl2 N3 O4 S | | SMILES: | OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O | | InChi: | InChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26- | | Definition date: | 2018-06-26 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid |
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 | | 9UQ | | Name: | (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | | Formula: | C13 H16 N2 O2 | | SMILES: | CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2 | | InChi: | InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1 | | Definition date: | 2017-07-14 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione |
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 | | 9Z9 | | Name: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en | | Formula: | C34 H56 O5 | | SMILES: | CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(C)C(=CC5)CC(CC6)OCCC(COC)COC | | InChi: | InChI=1S/C34H56O5/c1-22-9-15-34(38-19-22)23(2)31-30(39-34)18-29-27-8-7-25-17-26(37-16-12-24(20-35-5)21-36-6)10-13-32(25,3)28(27)11-14-33(29,31)4/h7,22-24,26-31H,8-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,31+,32+,33+,34-/m1/s1 | | Definition date: | 2018-09-07 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en |
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 | | P70 | | Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine | | Formula: | C17 H19 N2 O7 P | | SMILES: | C(=O)(O)C(N=Cc1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2 | | InChi: | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1 | | Definition date: | 2018-06-22 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine |
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 | | P71 | | Name: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid | | Formula: | C17 H19 N2 O7 P | | SMILES: | C(C(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O | | InChi: | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+ | | Definition date: | 2018-06-22 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid |
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 | | B8E | | Name: | methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate | | Formula: | C13 H13 N O2 S | | SMILES: | COC(=O)Cc1nc(sc1C)c2ccccc2 | | InChi: | InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3 | | Definition date: | 2017-09-22 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate |
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 | | BFK | | Name: | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol | | Formula: | C24 H30 N6 O3 S | | SMILES: | CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O | | InChi: | InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28) | | Definition date: | 2017-09-29 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol |
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 | | AY2 | | Name: | ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide | | Formula: | C25 H23 N3 O4 | | SMILES: | CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O | | InChi: | InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30) | | Definition date: | 2017-08-30 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide |
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 | | B0E | | Name: | 1,3-bis(oxidanyl)benzo[c]chromen-6-one | | Formula: | C13 H8 O4 | | SMILES: | Oc1cc(O)c2c(OC(=O)c3ccccc23)c1 | | InChi: | InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H | | Definition date: | 2017-08-31 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1,3-bis(oxidanyl)benzo[c]chromen-6-one |
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 | | B0N | | Name: | [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol | | Formula: | C15 H15 N3 O | | SMILES: | Cn1nnc2ccc(Cc3cccc(CO)c3)cc12 | | InChi: | InChI=1S/C15H15N3O/c1-18-15-9-12(5-6-14(15)16-17-18)7-11-3-2-4-13(8-11)10-19/h2-6,8-9,19H,7,10H2,1H3 | | Definition date: | 2017-09-04 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol |
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 | | B0Q | | Name: | ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide | | Formula: | C18 H16 N6 O | | SMILES: | Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12 | | InChi: | InChI=1S/C18H16N6O/c1-23-16-11-14(7-8-15(16)21-22-23)20-18(25)17-19-9-10-24(17)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,25) | | Definition date: | 2017-09-04 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide |
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 | | B4T | | Name: | mono-PEGylated sulfonatocalix[4]arene | | Formula: | C63 H94 O33 S4 | | SMILES: | O=S(O)(=O)c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)(=O)=O)c5)O)S(O)(=O)=O)O | | InChi: | InChI=1S/C63H94O33S4/c1-79-2-3-80-4-5-81-6-7-82-8-9-83-10-11-84-12-13-85-14-15-86-16-17-87-18-19-88-20-21-89-22-23-90-24-25-91-26-27-92-28-29-93-30-31-94-32-33-95-34-35-96-63-54-38-52-44-57(98(70,71)72)42-50(61(52)65)36-48-40-56(97(67,68)69)41-49(60(48)64)37-51-43-58(99(73,74)75)45-53(62(51)66)39-55(63)47-59(46-54)100(76,77)78/h40-47,64-66H,2-39H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78) | | Definition date: | 2017-09-14 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 25-[(2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaoxadopentacontan-52-yl)oxy]-26,27,28-trihydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid |
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 | | B4X | | Name: | di-PEGylated sulfonatocalix[4]arene | | Formula: | C82 H132 O42 S4 | | SMILES: | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O | | InChi: | InChI=1S/C82H132O42S4/c1-97-3-5-99-7-9-101-11-13-103-15-17-105-19-21-107-23-25-109-27-29-111-31-33-113-35-37-115-39-41-117-43-45-119-47-49-121-51-53-123-81-71-55-67-59-75(125(85,86)87)61-69(79(67)83)57-73-65-78(128(94,95)96)66-74(58-70-62-76(126(88,89)90)60-68(80(70)84)56-72(81)64-77(63-71)127(91,92)93)82(73)124-54-52-122-50-48-120-46-44-118-42-40-116-38-36-114-34-32-112-30-28-110-26-24-108-22-20-106-18-16-104-14-12-102-10-8-100-6-4-98-2/h59-66,83-84H,3-58H2,1-2H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96) | | Definition date: | 2017-09-14 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 |
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 | | B4Z | | Name: | ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide | | Formula: | C18 H19 N3 O2 S | | SMILES: | O=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23 | | InChi: | InChI=1S/C18H19N3O2S/c22-24(23,18-8-4-7-16-14-19-10-9-17(16)18)21-12-11-20-13-15-5-2-1-3-6-15/h1-10,14,20-21H,11-13H2 | | Definition date: | 2017-09-13 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide |
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 | | B5B | | Name: | 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole | | Formula: | C19 H24 N4 | | SMILES: | CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3 | | InChi: | InChI=1S/C19H24N4/c1-16(2)13-18-19(17-7-4-3-5-8-17)21-15-23(18)11-6-10-22-12-9-20-14-22/h3-5,7-9,12,14-16H,6,10-11,13H2,1-2H3 | | Definition date: | 2017-09-13 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole |
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 | | JFS | | Name: | [4-(1H-benzimidazol-1-yl)phenyl]methanol | | Formula: | C14 H12 N2 O | | SMILES: | c1(ccc(CO)cc1)n3c2ccccc2nc3 | | InChi: | InChI=1S/C14H12N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-8,10,17H,9H2 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [4-(1H-benzimidazol-1-yl)phenyl]methanol |
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 | | JFV | | Name: | methyl 2-(4-aminophenoxy)benzoate | | Formula: | C14 H13 N O3 | | SMILES: | c2(Oc1ccc(cc1)N)c(C(OC)=O)cccc2 | | InChi: | InChI=1S/C14H13NO3/c1-17-14(16)12-4-2-3-5-13(12)18-11-8-6-10(15)7-9-11/h2-9H,15H2,1H3 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | methyl 2-(4-aminophenoxy)benzoate |
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 | | JFY | | Name: | N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide | | Formula: | C11 H17 N O2 S | | SMILES: | c1c(C(CC)C)ccc(c1)NS(C)(=O)=O | | InChi: | InChI=1S/C11H17NO2S/c1-4-9(2)10-5-7-11(8-6-10)12-15(3,13)14/h5-9,12H,4H2,1-3H3/t9-/m0/s1 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide |
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 | | JGJ | | Name: | 2-methoxy-N-[(1R)-1-phenylethyl]acetamide | | Formula: | C11 H15 N O2 | | SMILES: | C(NC(C)c1ccccc1)(=O)COC | | InChi: | InChI=1S/C11H15NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-methoxy-N-[(1R)-1-phenylethyl]acetamide |
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 | | JGM | | Name: | {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide | | Formula: | C11 H15 N3 O3 | | SMILES: | c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O | | InChi: | InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name) |
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 | | JGP | | Name: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone | | Formula: | C14 H17 N O3 | | SMILES: | C1N(CCCCC1)C(c3ccc2OCOc2c3)=O | | InChi: | InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone |
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 | | JGS | | Name: | 3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid | | Formula: | C11 H8 N2 O4 | | SMILES: | c1(oncc1)C(Nc2cc(C(O)=O)ccc2)=O | | InChi: | InChI=1S/C11H8N2O4/c14-10(9-4-5-12-17-9)13-8-3-1-2-7(6-8)11(15)16/h1-6H,(H,13,14)(H,15,16) | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 3-[(1,2-oxazole-5-carbonyl)amino]benzoic acid |
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 | | JGV | | Name: | (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone | | Formula: | C11 H13 N3 O2 S | | SMILES: | C3N(C(c1ccc2c(c1)NNS2)=O)CCOC3 | | InChi: | InChI=1S/C11H13N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7,12-13H,3-6H2 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (2,3-dihydro-1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone |
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 | | JGY | | Name: | 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide | | Formula: | C10 H15 N3 O2 | | SMILES: | C(C1CCCO1)NC(c2ccn(C)n2)=O | | InChi: | InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1 | | Definition date: | 2018-09-10 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide |
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