 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | EXW | | Name: | 2-fluoro-3,7,18-dolabellatriene | | Formula: | C20 H31 F | | SMILES: | CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[CH]12)F | | InChi: | InChI=1S/C20H31F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,17-18H,1,6,8-13H2,2-5H3/b15-7?,19-16-/t17-,18+,20+/m0/s1 | | Definition date: | 2018-05-03 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (1~{R},3~{a}~{R},12~{a}~{R})-5-fluoranyl-3~{a},6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12~{a}-octahydro-1~{H}-cyclopenta[11]annulene |
|
 | | EYW | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide | | Formula: | C14 H24 N4 O2 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3 | | InChi: | InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10+,11+,13+/m1/s1 | | Definition date: | 2018-05-07 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide |
|
 | | F5E | | Name: | ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide | | Formula: | C28 H40 N4 O2 S | | SMILES: | CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3 | | InChi: | InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3 | | Definition date: | 2018-06-01 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | ~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide |
|
 | | F8D | | Name: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | | Formula: | C13 H14 Cl N O3 | | SMILES: | c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO | | InChi: | InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1 | | Definition date: | 2018-03-13 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
|
 | | F9B | | Name: | 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol | | Formula: | C16 H21 N O4 | | SMILES: | OCC(CO)NC[CH](O)COc1cccc2ccccc12 | | InChi: | InChI=1S/C16H21NO4/c18-9-13(10-19)17-8-14(20)11-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-7,13-14,17-20H,8-11H2/t14-/m0/s1 | | Definition date: | 2018-06-12 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol |
|
 | | FGQ | | Name: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol | | Formula: | C16 H12 F N O3 S | | SMILES: | Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23 | | InChi: | InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3 | | Definition date: | 2018-06-28 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol |
|
 | | FV8 | | Name: | (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide | | Formula: | C16 H18 N4 O5 | | SMILES: | C[CH]1OC(=N[CH]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O | | InChi: | InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 | | Definition date: | 2018-07-31 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
|
 | | GDH | | Name: | 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine | | Formula: | C24 H26 N2 O2 | | SMILES: | COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3 | | InChi: | InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3 | | Definition date: | 2018-09-12 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine |
|
 | | GDK | | Name: | 2-(4-methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine | | Formula: | C18 H16 N2 O | | SMILES: | Cc1ccc(cc1)c2ncccc2OCc3ccccn3 | | InChi: | InChI=1S/C18H16N2O/c1-14-7-9-15(10-8-14)18-17(6-4-12-20-18)21-13-16-5-2-3-11-19-16/h2-12H,13H2,1H3 | | Definition date: | 2018-09-12 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 2-(4-methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine |
|
 | | GQP | | Name: | 1-[(4-fluorophenyl)methyl]benzimidazole | | Formula: | C14 H11 F N2 | | SMILES: | Fc1ccc(Cn2cnc3ccccc23)cc1 | | InChi: | InChI=1S/C14H11FN2/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2 | | Definition date: | 2018-05-31 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-[(4-fluorophenyl)methyl]benzimidazole |
|
 | | S73 | | Name: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol | | Formula: | C19 H20 F3 N3 O4 | | SMILES: | [N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O | | InChi: | InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
|
 | | H94 | | Name: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C19 H16 F6 N6 O2 | | SMILES: | c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O | | InChi: | InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1 | | Definition date: | 2018-06-18 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile |
|
 | | H9A | | Name: | propan-2-yl hydrogen (R)-ethylphosphonate | | Formula: | C5 H13 O3 P | | SMILES: | P(OC(C)C)(O)(=O)CC | | InChi: | InChI=1S/C5H13O3P/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3,(H,6,7) | | Definition date: | 2018-06-18 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | propan-2-yl hydrogen (R)-ethylphosphonate |
|
 | | HJ4 | | Name: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | | Formula: | C32 H41 N O2 | | SMILES: | C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O | | InChi: | InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1 | | Definition date: | 2018-07-03 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
|
 | | HJJ | | Name: | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one | | Formula: | C21 H22 O4 | | SMILES: | c1(c3c(cc2OC(C=Cc12)=O)occ3)OCC=C(/C)CC/C=C(C)C | | InChi: | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ | | Definition date: | 2018-07-05 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one |
|
 | | 9OF | | Name: | 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine | | Formula: | C15 H17 N3 O | | SMILES: | c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N | | InChi: | InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18) | | Definition date: | 2018-06-14 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine |
|
 | | 9OL | | Name: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine | | Formula: | C21 H26 N4 | | SMILES: | c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C | | InChi: | InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25) | | Definition date: | 2018-06-14 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine |
|
 | | C0W | | Name: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid | | Formula: | C11 H8 O2 S2 | | SMILES: | OC(=O)C(S)=Cc1csc2ccccc12 | | InChi: | InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5- | | Definition date: | 2017-11-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid |
|
