 | | JKS | | Name: | 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile | | Formula: | C10 H11 N3 | | SMILES: | C1CCCN1c2ccc(C#N)nc2 | | InChi: | InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile |
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 | | JKV | | Name: | 3-(4-chlorophenyl)-1H-pyrazol-5-amine | | Formula: | C9 H8 Cl N3 | | SMILES: | c1(Cl)ccc(cc1)c2cc(N)nn2 | | InChi: | InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 3-(4-chlorophenyl)-1H-pyrazol-5-amine |
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 | | JKY | | Name: | N-[(4-chlorophenyl)methyl]methanesulfonamide | | Formula: | C8 H10 Cl N O2 S | | SMILES: | c1(ccc(cc1)CNS(C)(=O)=O)Cl | | InChi: | InChI=1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-[(4-chlorophenyl)methyl]methanesulfonamide |
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 | | JL1 | | Name: | 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid | | Formula: | C13 H11 N O2 S | | SMILES: | c2cnc(Sc1ccc(cc1)C)c(C(=O)O)c2 | | InChi: | InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid |
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 | | JL7 | | Name: | 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid | | Formula: | C11 H6 F3 N O2 S | | SMILES: | c1cc(ccc1c2scc(C(=O)O)n2)C(F)(F)F | | InChi: | InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid |
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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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 | | JLA | | Name: | 4-(piperidin-1-yl)benzoic acid | | Formula: | C12 H15 N O2 | | SMILES: | C1CCN(CC1)c2ccc(C(=O)O)cc2 | | InChi: | InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 4-(piperidin-1-yl)benzoic 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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 | | JLD | | Name: | [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol | | Formula: | C13 H18 F N O | | SMILES: | c2(C1CCN(C)CC1CO)ccc(cc2)F | | InChi: | InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol |
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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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 | | JLG | | Name: | 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid | | Formula: | C8 H5 N O2 S2 | | SMILES: | c2c(c1scc(C(=O)O)n1)scc2 | | InChi: | InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid |
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 | | JLM | | Name: | 3-methyl-1-benzofuran-2-carboxylic acid | | Formula: | C10 H8 O3 | | SMILES: | c12c(C)c(C(O)=O)oc1cccc2 | | InChi: | InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 3-methyl-1-benzofuran-2-carboxylic acid |
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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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 | | JLV | | Name: | N-cyclohexyl-N'-methylthiourea | | Formula: | C8 H16 N2 S | | SMILES: | C1CCCC(NC(NC)=S)C1 | | InChi: | InChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-cyclohexyl-N'-methylthiourea |
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 | | JMA | | Name: | 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol | | Formula: | C11 H12 Cl2 N2 O | | SMILES: | c1c(c(Cl)cc2n(CCCCO)cnc12)Cl | | InChi: | InChI=1S/C11H12Cl2N2O/c12-8-5-10-11(6-9(8)13)15(7-14-10)3-1-2-4-16/h5-7,16H,1-4H2 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol |
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 | | JMD | | Name: | 4-(2-hydroxyethyl)benzonitrile | | Formula: | C9 H9 N O | | SMILES: | C(c1ccc(CCO)cc1)#N | | InChi: | InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 4-(2-hydroxyethyl)benzonitrile |
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 | | JMG | | Name: | 5-phenylthiophene-2-carboxylic acid | | Formula: | C11 H8 O2 S | | SMILES: | c2c(c1ccc(C(O)=O)s1)cccc2 | | InChi: | InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 5-phenylthiophene-2-carboxylic acid |
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 | | JMJ | | Name: | N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide | | Formula: | C8 H7 N3 O2 S2 | | SMILES: | c2coc(C(Nc1nnc(SC)s1)=O)c2 | | InChi: | InChI=1S/C8H7N3O2S2/c1-14-8-11-10-7(15-8)9-6(12)5-3-2-4-13-5/h2-4H,1H3,(H,9,10,12) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide |
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 | | JMM | | Name: | [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | | Formula: | C13 H16 N2 O3 | | SMILES: | C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3 | | InChi: | InChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone |
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 | | JMV | | Name: | (3-chlorophenoxy)acetic acid | | Formula: | C8 H7 Cl O3 | | SMILES: | c1(cc(OCC(O)=O)ccc1)Cl | | InChi: | InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (3-chlorophenoxy)acetic acid |
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 | | JMY | | Name: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | | Formula: | C13 H14 F N O3 | | SMILES: | c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)CO)F | | InChi: | InChI=1S/C13H14FNO3/c1-7(17)15-5-8(6-16)12-11(15)9-3-2-4-10(14)13(9)18-12/h2-4,8,11-12,16H,5-6H2,1H3/t8-,11-,12-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
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 | | JN1 | | Name: | (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione | | Formula: | C10 H10 N2 O3 S | | SMILES: | c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3 | | InChi: | InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione |
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 | | JNA | | Name: | N-[(thiophen-2-yl)methyl]benzenesulfonamide | | Formula: | C11 H11 N O2 S2 | | SMILES: | c2cc(S(=O)(=O)NCc1sccc1)ccc2 | | InChi: | InChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | N-[(thiophen-2-yl)methyl]benzenesulfonamide |
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 | | JND | | Name: | 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one | | Formula: | C8 H8 N2 O S | | SMILES: | CCc2cc1C(NC=Nc1s2)=O | | InChi: | InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one |
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 | | JNG | | Name: | [(4-chlorophenyl)sulfanyl]acetic acid | | Formula: | C8 H7 Cl O2 S | | SMILES: | O=C(O)CSc1ccc(Cl)cc1 | | InChi: | InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | [(4-chlorophenyl)sulfanyl]acetic acid |
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