 | | 94C | | Name: | 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one | | Formula: | C21 H19 Cl F2 N4 O | | SMILES: | CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F | | InChi: | InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3 | | Definition date: | 2017-12-14 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one |
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 | | 94F | | Name: | 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one | | Formula: | C22 H19 Cl F4 N4 O | | SMILES: | CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F | | InChi: | InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3 | | Definition date: | 2017-12-14 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one |
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 | | C7V | | Name: | 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide | | Formula: | C20 H15 F3 N4 O2 | | SMILES: | c1cc(C(F)(F)F)ccc1Cn3nc(NC(=O)c2oncc2C)c4ccccc34 | | InChi: | InChI=1S/C20H15F3N4O2/c1-12-10-24-29-17(12)19(28)25-18-15-4-2-3-5-16(15)27(26-18)11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H,25,26,28) | | Definition date: | 2017-09-18 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide |
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 | | D57 | | Name: | dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate | | Formula: | C22 H22 N2 O6 | | SMILES: | COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O | | InChi: | InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3 | | Definition date: | 2017-10-18 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate |
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 | | 8EU | | Name: | ethyl-[(4-nitrophenyl)methoxy]phosphinic acid | | Formula: | C9 H12 N O5 P | | SMILES: | CC[P](O)(=O)OCc1ccc(cc1)[N+]([O-])=O | | InChi: | InChI=1S/C9H12NO5P/c1-2-16(13,14)15-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,13,14) | | Definition date: | 2017-06-21 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | ethyl-[(4-nitrophenyl)methoxy]phosphinic acid |
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 | | BQZ | | Name: | galactinol | | Formula: | C12 H22 O11 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 | | Definition date: | 2017-10-12 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
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 | | AEY | | Name: | 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine | | Formula: | C11 H10 N6 O | | SMILES: | c1ccccc1COc2nc(N)nc3c2nnn3 | | InChi: | InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17) | | Definition date: | 2017-07-13 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine |
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 | | AFY | | Name: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid | | Formula: | C16 H29 N2 O10 P S | | SMILES: | C(SC1(CC(O)=O)COC1)CNC(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O | | InChi: | InChI=1S/C16H29N2O10PS/c1-15(2,8-28-29(24,25)26)13(22)14(23)18-4-3-11(19)17-5-6-30-16(7-12(20)21)9-27-10-16/h13,22H,3-10H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)(H2,24,25,26)/t13-/m0/s1 | | Definition date: | 2017-07-17 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid |
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 | | E5Q | | Name: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol | | Formula: | C17 H16 N2 O3 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3 | | InChi: | InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol |
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 | | E5T | | Name: | 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | | Formula: | C15 H17 N O3 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3 | | InChi: | InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
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 | | E5W | | Name: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | | Formula: | C17 H20 F2 N2 O2 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2 | | InChi: | InChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
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 | | EKH | | Name: | 5-chlorotubercidin | | Formula: | C11 H13 Cl N4 O4 | | SMILES: | Nc1ncnc2n(cc(Cl)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13ClN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-chloranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | EKK | | Name: | 5-bromotubercidin | | Formula: | C11 H13 Br N4 O4 | | SMILES: | Nc1ncnc2n(cc(Br)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | EQD | | Name: | 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol | | Formula: | C18 H16 Cl2 N2 O2 | | SMILES: | c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O | | InChi: | InChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2 | | Definition date: | 2018-01-26 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol |
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 | | FTU | | Name: | 5-fluorotubercidin | | Formula: | C11 H13 F N4 O4 | | SMILES: | Nc1ncnc2n(cc(F)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13FN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | EMS | | Name: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid | | Formula: | C14 H20 N5 O7 P | | SMILES: | C=1(NC=C(C(C=1O)=CN=C(/C=C/CNC(=N)N)C(O)=O)COP(O)(O)=O)C | | InChi: | InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+ | | Definition date: | 2018-01-22 | | Last modified: | 2018-04-09 | | Release date: | 2018-03-07 | | Identifier: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
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 | | NS0 | | Name: | all-trans-1,2-dihydroneurosporene | | Formula: | C40 H60 | | SMILES: | CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | | Definition date: | 2017-11-13 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene |
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 | | Y50 | | Name: | E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one | | Formula: | C22 H23 N O4 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N | | InChi: | InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+ | | Definition date: | 2017-10-19 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (~{E})-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one |
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 | | 9XB | | Name: | Pamamycin 607 | | Formula: | C35 H61 N O7 | | SMILES: | CCC[CH]1C[CH]2CC[CH](O2)[CH](C)C(=O)O[CH]([CH](C)[CH]3CC[CH](C[CH](CCC)N(C)C)O3)[CH](C)[CH]4CC[CH](O4)[CH](C)C(=O)O1 | | InChi: | InChI=1S/C35H61NO7/c1-9-11-25(36(7)8)19-27-13-15-29(39-27)21(3)33-22(4)30-17-18-32(42-30)24(6)34(37)41-26(12-10-2)20-28-14-16-31(40-28)23(5)35(38)43-33/h21-33H,9-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+/m1/s1 | | Definition date: | 2017-07-24 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (1~{R},2~{S},5~{S},6~{R},7~{S},10~{R},11~{R},14~{S},16~{S})-5-[(1~{R})-1-[(2~{R},5~{S})-5-[(2~{R})-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione |
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 | | 3XQ | | Name: | (2S)-2,3-dihydroxypropyl octadecanoate | | Formula: | C21 H42 O4 | | SMILES: | O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 | | Definition date: | 2014-12-08 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (2S)-2,3-dihydroxypropyl octadecanoate |
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 | | 8WX | | Name: | 2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile | | Formula: | C17 H15 N3 O | | SMILES: | Cc1nc2n(cccc2OCc3ccccc3)c1CC#N | | InChi: | InChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3 | | Definition date: | 2017-10-20 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | 2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile |
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 | | 8X0 | | Name: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one | | Formula: | C22 H22 O4 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1 | | InChi: | InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+ | | Definition date: | 2017-10-25 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one |
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 | | C2K | | Name: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide | | Formula: | C25 H27 Cl F3 N3 O4 | | SMILES: | NCC1(CC1)NC(=O)[CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3 | | InChi: | InChI=1S/C25H27ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12,14,30H2,(H,31,33)(H,32,34)/t19-/m0/s1 | | Definition date: | 2017-11-08 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide |
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 | | C2W | | Name: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide | | Formula: | C25 H26 Cl N3 O5 | | SMILES: | COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl | | InChi: | InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1 | | Definition date: | 2017-11-09 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide |
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 | | C3E | | Name: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | Formula: | C24 H22 Cl N3 O4 | | SMILES: | Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N | | InChi: | InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1 | | Definition date: | 2017-11-09 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide |
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