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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 22801 |  DWH CHEMBL1738792 ZINC000066166103 |
1 | C12 H13 Cl N6 O4 S | InChI=1S/C12H13ClN6O4S/c1 -23-9(20)6-15-11-17-10(13 )18-12(19-11)16-7-2-4-8(5 -3-7)24(14,21)22/h2-5H,6H 2,1H3,(H2,14,21,22)(H2,15 ,16,17,18,19); UKXSOQVHRHLCDQ-UHFFFAOYSA-N |
Clc1nc(nc(n1)NCC(=O)OC)Nc2ccc(cc2)S(=O)( =O)N; COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2) S(=O)(=O)N; COC(=O)CNc1nc(Cl)nc(Nc2ccc(c c2)[S](N)(=O)=O)n1 |
methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate |
| 22802 |  DWI |
1 | C34 H33 F3 N6 O3 | InChI=1S/C34H33F3N6O3/c1- 3-23-26(36)9-8-21-6-4-7-2 4(27(21)23)29-28(37)30-25 (17-38-29)31(41-12-14-42( 15-13-41)32(45)20(2)44)40 -33(39-30)46-19-34-10-5-1 1-43(34)18-22(35)16-34/h1 ,4,6-9,17,20,22,44H,5,10- 16,18-19H2,2H3/t20-,22+,3 4-/m0/s1; VPFUYDRNOJBTSE-FPLUXXOGSA-N |
C[C@@H](C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2 )OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cccc7c6c (c(cc7)F)C#C)O; CC(C(=O)N1CCN(CC1)c2c3cn c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cccc7c 6c(c(cc7)F)C#C)O; C[C@H](O)C(=O)N1CCN(CC 1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F) c(ncc25)c6cccc7ccc(F)c(C#C)c67; C[CH](O) C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F) C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67 |
(2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one |
| 22803 |  DWJ |
1 | C26 H23 N3 O2 | InChI=1S/C26H23N3O2/c1-17 -22-13-12-19-16-29(25(31) 18-8-4-2-5-9-18)28-24(19) 26(22,14-20(15-27)23(17)3 0)21-10-6-3-7-11-21/h2-11 ,16-17,20,22H,12-14H2,1H3 /t17-,20-,22-,26+/m0/s1; NFNOOTFITPQOPV-OVTRCYTESA-N |
CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C (=O)c5ccccc5; C[C@H]1[C@@H]2CCc3cn(nc3[C @]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5cccc c5; C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H ](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5; C[CH] 1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4cc ccc4)C(=O)c5ccccc5; C1(C(=O)C(C3C(C1)(c2 ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N |
(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile |
| 22804 |  DWK |
2 | C40 H48 N4 O15 P2 | InChI=1S/C40H48N4O15P2/c4 5-37(27-58-33-10-1-3-12-3 5(33)60(49,50)51)43-31-16 -14-29(15-17-31)39(47)41- 18-6-20-55-22-24-57-25-23 -56-21-7-19-42-40(48)30-8 -5-9-32(26-30)44-38(46)28 -59-34-11-2-4-13-36(34)61 (52,53)54/h1-5,8-17,26H,6 -7,18-25,27-28H2,(H,41,47 )(H,42,48)(H,43,45)(H,44, 46)(H2,49,50,51)(H2,52,53 ,54); UMUYNCNMFPOMAG-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCCOC COCCOCCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4 P(=O)(O)O)P(=O)(O)O; O[P](O)(=O)c1ccccc1 OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC( =O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3 |
[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
| 22805 |  DWM CHEMBL4515358 |
4 | C28 H28 F N5 O3 | InChI=1S/C28H28FN5O3/c1-1 7-14-33(28(37)24-7-4-12-3 0-24)16-23-25(27(36)31-22 -6-3-5-20(13-22)18(2)35)3 2-34(26(17)23)15-19-8-10- 21(29)11-9-19/h3-13,17-18 ,30,35H,14-16H2,1-2H3,(H, 31,36)/t17-,18-/m1/s1; IVFDDVKCCBDPQZ-QZTJIDSGSA-N |
C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3 )c4[C@H](C)CN(Cc24)C(=O)c5[nH]ccc5)c1; C C1CN(Cc2c1n(nc2C(=O)Nc3cccc(c3)C(C)O)Cc4 ccc(cc4)F)C(=O)c5ccc[nH]5; C[CH](O)c1ccc c(NC(=O)c2nn(Cc3ccc(F)cc3)c4[CH](C)CN(Cc 24)C(=O)c5[nH]ccc5)c1; C[C@@H]1CN(Cc2c1n (nc2C(=O)Nc3cccc(c3)[C@@H](C)O)Cc4ccc(cc 4)F)C(=O)c5ccc[nH]5; n4c(C(Nc1cccc(c1)C( C)O)=O)c3CN(C(c2cccn2)=O)CC(c3n4Cc5ccc(F )cc5)C |
(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide |
| 22806 |  DWN ZINC000098208812 |
1 | C16 H25 N3 O13 P2 | InChI=1S/C16H25N3O13P2/c1 -7-5-19(16(23)18-15(7)22) 12-4-10(20)11(30-12)6-28- 33(24,25)32-34(26,27)31-1 3-3-9(17)14(21)8(2)29-13/ h5,8-13,20H,3-4,6,17H2,1- 2H3,(H,24,25)(H,26,27)(H, 18,22,23)/t8-,9+,10+,11-, 12-,13-/m1/s1; IVWGOICUSBJICO-KISRQWFGSA-N |
C[C@@H]1C(=O)[C@H](C[C@H](O1)OP(=O)(O)OP (=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C (=O)NC3=O)C)O)N; O=C1C(=CN(C(=O)N1)C2OC( C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)C3) C)O)O)C; C[CH]1O[CH](C[CH](N)C1=O)O[P](O )(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C =C(C)C(=O)NC3=O; C[C@H]1O[C@@H](C[C@H](N )C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@ H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O; CC1C(=O )C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N 3C=C(C(=O)NC3=O)C)O)N |
(2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| 22807 |  DWP |
3 | C21 H22 N4 O | InChI=1S/C21H22N4O/c1-13- 17-9-8-14-12-23-20(24-16- 6-4-3-5-7-16)25-19(14)21( 17,2)10-15(11-22)18(13)26 /h3-7,12-13,15,17H,8-10H2 ,1-2H3,(H,23,24,25)/t13-, 15+,17-,21-/m0/s1; DXKZYIZYBKRROL-IRYHUZONSA-N |
CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4cccc c4; C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[ C@@]2(C)C[C@H](C#N)C1=O; C2Cc1cnc(nc1C3( CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4; C[CH]1[ CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C# N)C1=O; C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C [C@@H](C1=O)C#N)C)Nc4ccccc4 |
(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
| 22808 |  DWQ |
2 | C59 H84 N6 O22 P2 | InChI=1S/C59H84N6O22P2/c6 6-54(20-30-78-26-6-1-7-27 -79-32-24-62-58(70)46-12- 8-14-48(42-46)64-56(68)44 -86-50-16-2-4-18-52(50)88 (72,73)74)60-22-10-28-80- 34-38-84-39-35-81-29-11-2 3-61-55(67)21-31-82-36-40 -85-41-37-83-33-25-63-59( 71)47-13-9-15-49(43-47)65 -57(69)45-87-51-17-3-5-19 -53(51)89(75,76)77/h2-5,8 -9,12-19,42-43H,1,6-7,10- 11,20-41,44-45H2,(H,60,66 )(H,61,67)(H,62,70)(H,63, 71)(H,64,68)(H,65,69)(H2, 72,73,74)(H2,75,76,77); IKWDUQXAKREGBK-UHFFFAOYSA-N |
c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(=O)NCCOCC CCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCO CCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)( O)O)P(=O)(O)O; O[P](O)(=O)c1ccccc1OCC(=O )Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOC COCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC (=O)COc4ccccc4[P](O)(O)=O)c3 |
[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
| 22809 |  DWS |
3 | C27 H24 N4 O3 | InChI=1S/C27H24N4O3/c1-16 -22-11-10-18-15-29-26(30- 21-8-3-2-4-9-21)31-24(18) 27(22,13-19(14-28)23(16)3 2)20-7-5-6-17(12-20)25(33 )34/h2-9,12,15-16,19,22H, 10-11,13H2,1H3,(H,33,34)( H,29,30,31)/t16-,19-,22-, 27+/m0/s1; MJZJSVVSZUVNQP-RIMKCHMMSA-N |
C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2 (C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O; CC1C 2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(= O)O)Nc5ccccc5; c1c(cc(cc1)C45c2c(cnc(n2) Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O; C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1 =O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5; C[CH] 1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C# N)C1=O)c5cccc(c5)C(O)=O |
3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid |
| 22810 |  DWT CHEMBL5653589 |
3 | C26 H20 F3 N7 O | InChI=1S/C26H20F3N7O/c1-1 5-8-9-16(25(37)31-19-7-3- 6-18(12-19)26(27,28)29)11 -21(15)32-23-20-14-36(2)3 5-24(20)34-22(33-23)17-5- 4-10-30-13-17/h3-14H,1-2H 3,(H,31,37)(H,32,33,34,35 ); MWKSRKSEWLRPBL-UHFFFAOYSA-N |
Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F) (F)F)nc(nc2n1)c5cccnc5; Cc1ccc(cc1Nc2c3c n(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C( F)(F)F |
4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 22811 |  DWV CHEMBL4569898 ZINC000019842432 |
1 | C15 H15 Cl2 N3 O S | InChI=1S/C15H15Cl2N3OS/c1 -19-4-6-20(7-5-19)15-18-1 4(21)13(22-15)9-10-2-3-11 (16)12(17)8-10/h2-3,8-9H, 4-7H2,1H3/b13-9-; BSGZTQWZIBOTMJ-LCYFTJDESA-N |
Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC 3; CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl )c(Cl)c3; CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3c cc(Cl)c(Cl)c3; CN1CCN(CC1)C2=NC(=O)C(=Cc 3ccc(c(c3)Cl)Cl)S2; CN1CCN(CC1)C2=NC(=O) /C(=C/c3ccc(c(c3)Cl)Cl)/S2 |
(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one |
| 22812 |  DWW CHEMBL3648275 ZINC000169920293 |
1 | C21 H20 B Cl2 N3 O3 S | InChI=1S/C21H20BCl2N3O3S/ c23-17-6-5-14(11-18(17)24 )12-19-20(28)25-21(31-19) 27-9-7-26(8-10-27)13-15-3 -1-2-4-16(15)22(29)30/h1- 6,11-12,29-30H,7-10,13H2/ b19-12-; GILNVXHIMLZKLO-UNOMPAQXSA-N |
OB(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(/S3)= C/c4ccc(Cl)c(Cl)c4; Clc1ccc(cc1Cl)\C=C2/ SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4; B(c1 ccccc1CN2CCN(CC2)C3=NC(=O)/C(=C/c4ccc(c( c4)Cl)Cl)/S3)(O)O; B(c1ccccc1CN2CCN(CC2) C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3)(O)O; O B(O)c1ccccc1CN2CCN(CC2)C3=NC(=O)C(S3)=Cc 4ccc(Cl)c(Cl)c4 |
[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid |
| 22813 |  DWX CHEMBL4540122 ZINC000169920296 |
1 | C21 H20 B Cl2 N3 O3 S | InChI=1S/C21H20BCl2N3O3S/ c23-17-5-4-14(11-18(17)24 )12-19-20(28)25-21(31-19) 27-8-6-26(7-9-27)13-15-2- 1-3-16(10-15)22(29)30/h1- 5,10-12,29-30H,6-9,13H2/b 19-12-; ZCKGWOBAJNWRNC-UNOMPAQXSA-N |
B(c1cccc(c1)CN2CCN(CC2)C3=NC(=O)/C(=C/c4 ccc(c(c4)Cl)Cl)/S3)(O)O; B(c1cccc(c1)CN2 CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)Cl)Cl)S3 )(O)O; Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N4C CN(Cc3cccc(B(O)O)c3)CC4; OB(O)c1cccc(CN2 CCN(CC2)C3=NC(=O)C(/S3)=C/c4ccc(Cl)c(Cl) c4)c1; OB(O)c1cccc(CN2CCN(CC2)C3=NC(=O)C (S3)=Cc4ccc(Cl)c(Cl)c4)c1 |
[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid |
| 22814 |  DWY ZINC000169920298 |
1 | C21 H20 B Cl2 N3 O3 S | InChI=1S/C21H20BCl2N3O3S/ c23-17-6-3-15(11-18(17)24 )12-19-20(28)25-21(31-19) 27-9-7-26(8-10-27)13-14-1 -4-16(5-2-14)22(29)30/h1- 6,11-12,29-30H,7-10,13H2/ b19-12-; CKUAZJLGUCZSNN-UNOMPAQXSA-N |
OB(O)c1ccc(CN2CCN(CC2)C3=NC(=O)C(/S3)=C/ c4ccc(Cl)c(Cl)c4)cc1; OB(O)c1ccc(CN2CCN( CC2)C3=NC(=O)C(S3)=Cc4ccc(Cl)c(Cl)c4)cc1 ; B(c1ccc(cc1)CN2CCN(CC2)C3=NC(=O)C(=Cc4 ccc(c(c4)Cl)Cl)S3)(O)O; B(c1ccc(cc1)CN2C CN(CC2)C3=NC(=O)/C(=C/c4ccc(c(c4)Cl)Cl)/ S3)(O)O; Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N 4CCN(Cc3ccc(B(O)O)cc3)CC4 |
[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid |
| 22815 |  DWZ ZINC000058655603 |
24 | C17 H27 N3 O5 S | InChI=1S/C17H27N3O5S/c1-8 -13(11(7-21)9(2)22)19-14( 17(24)25)15(8)26-10-5-12( 18-6-10)16(23)20(3)4/h7-1 3,15,18,22H,5-6H2,1-4H3,( H,24,25)/t8-,9-,10+,11-,1 2+,13-,15+/m1/s1; UUIYVKJXUXGPKB-VGWSNGFZSA-N |
CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2) C(=O)N(C)C; C[C@@H](O)[C@@H](C=O)[C@@H]1 N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C) C)[C@@H]1C)C(O)=O; C[C@H]1[C@@H](C(=N[C@ H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[ C@H](NC2)C(=O)N(C)C; C[CH](O)[CH](C=O)[C H]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[ CH]1C)C(O)=O; CN(C)C(=O)C1CC(SC2C(C)C(N= C2C(=O)O)C(C=O)C(C)O)CN1 |
(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid; Meropenem, bound form |
| 22816 |  DX |
0 | C10 H13 N4 O8 P | InChI=1S/C10H13N4O8P/c15- 5-3-7(22-6(5)4-21-23(18,1 9)20)13-1-2-14-9(13)11-8( 16)12-10(14)17/h1-2,5-7,1 5H,3-4H2,(H,12,16,17)(H2, 18,19,20)/t5-,6+,7+/m0/s1; MIJXVMWIKXUKNK-RRKCRQDMSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CN3C (=O)NC(=O)N=C23; C1[C@@H]([C@H](O[C@H]1N 2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O; C1C( C(OC1N2C=CN3C2=NC(=O)NC3=O)COP(=O)(O)O)O ; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N 2C=CN3C(=O)NC(=O)N=C23 |
[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)imidazo[1,2-a][1,3,5]triazin-8-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 22817 |  DX0 |
1 | C26 H40 O8 | InChI=1S/C26H40O8/c1-14-1 1-25-9-5-16-23(2,7-4-8-24 (16,3)22(31)32)17(25)6-10 -26(14,13-25)34-21-20(30) 19(29)18(28)15(12-27)33-2 1/h15-21,27-30H,1,4-13H2, 2-3H3,(H,31,32)/t15-,16-, 17-,18-,19+,20-,21+,23+,2 4+,25+,26-/m0/s1; QSIDJGUAAUSPMG-BNVBOWSRSA-N |
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C (C(C(O5)CO)O)O)O)(C)C(=O)O; C[C]12CCC[C] (C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O [CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)= O; C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(= C)[C@](CC[C@@H]23)(C4)O[C@H]5O[C@@H](CO) [C@H](O)[C@@H](O)[C@@H]5O)C(O)=O; C[C@@] 12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3 )(C(=C)C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@ @H](O5)CO)O)O)O)(C)C(=O)O |
Steviolmonoside |
| 22818 |  DX1 CHEMBL568202 ZINC000000040831 |
4 | C12 H18 N6 | InChI=1S/C12H18N6/c1-5(2) 7-8(6(3)4)16-11-9(15-7)10 (13)17-12(14)18-11/h5-6H, 1-4H3,(H4,13,14,16,17,18); LIVXWXAMTVJGCO-UHFFFAOYSA-N |
CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C; CC(C )c1nc2nc(N)nc(N)c2nc1C(C)C; n1c2c(nc(c1C (C)C)C(C)C)nc(nc2N)N |
6,7-bis(1-methylethyl)pteridine-2,4-diamine |
| 22819 |  DX2 CHEMBL585 DB00384 ZINC000000120286 |
4 | C12 H11 N7 | InChI=1S/C12H11N7/c13-9-7 (6-4-2-1-3-5-6)16-8-10(14 )18-12(15)19-11(8)17-9/h1 -5H,(H6,13,14,15,17,18,19 ); FNYLWPVRPXGIIP-UHFFFAOYSA-N |
c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N; n1c 3c(nc(c1c2ccccc2)N)nc(nc3N)N; Nc1nc(N)c2 nc(c3ccccc3)c(N)nc2n1 |
6-phenylpteridine-2,4,7-triamine |
| 22820 |  DX3 CHEMBL566271 ZINC000045253073 |
4 | C9 H14 N6 | InChI=1S/C9H14N6/c1-4-9(2 ,3)15-7-5(12-4)6(10)13-8( 11)14-7/h1-3H3,(H5,10,11, 13,14,15); GDXJTHGAKWYHNK-UHFFFAOYSA-N |
n2c(nc1c(N=C(C(N1)(C)C)C)c2N)N; CC1=Nc2c (nc(nc2NC1(C)C)N)N; CC1=Nc2c(N)nc(N)nc2N C1(C)C |
6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine |
| 22821 |  DX4 CHEMBL727 DB00352 ZINC000006382803 |
8 | C5 H5 N5 S | InChI=1S/C5H5N5S/c6-5-9-3 -2(4(11)10-5)7-1-8-3/h1H, (H4,6,7,8,9,10,11); WYWHKKSPHMUBEB-UHFFFAOYSA-N |
S=C1c2ncnc2N=C(N1)N; NC1=Nc2[nH]cnc2C(=S )N1; c1[nH]c2c(n1)C(=S)NC(=N2)N |
2-amino-1,9-dihydro-6H-purine-6-thione |
| 22822 |  DX5 |
15 | C5 H13 O8 P | InChI=1S/C5H13O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h3-9H,1-2H2,(H2,10,11,1 2)/t3-,4+,5+/m0/s1; VJDOAZKNBQCAGE-VPENINKCSA-N |
C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O) O; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O )[CH](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)O CC(O)C(O)C(O)CO; OC[C@H](O)[C@@H](O)[C@H ](O)CO[P](O)(O)=O |
D-XYLITOL-5-PHOSPHATE; D-HYLITOL-5-PHOSPHATE |
| 22823 |  DX6 CHEMBL567351 ZINC000036374070 |
3 | C14 H14 N4 O | InChI=1S/C14H14N4O/c15-14 -17-12-11(13(19)18-14)10( 8-16-12)7-6-9-4-2-1-3-5-9 /h1-5,8H,6-7H2,(H4,15,16, 17,18,19); GPZHVIFHNQJWLA-UHFFFAOYSA-N |
O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3; c1ccc(c c1)CCc2c[nH]c3c2C(=O)NC(=N3)N; NC1=Nc2[n H]cc(CCc3ccccc3)c2C(=O)N1 |
2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
| 22824 |  DX7 CHEMBL578160 ZINC000045300976 |
4 | C13 H9 N5 O | InChI=1S/C13H9N5O/c14-6-8 -9-11(17-13(15)18-12(9)19 )16-10(8)7-4-2-1-3-5-7/h1 -5H,(H4,15,16,17,18,19); VQYNAWQVXOOXHS-UHFFFAOYSA-N |
c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N; NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1; N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3 |
2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 22825 |  DX8 CHEMBL577934 ZINC000045300422 |
4 | C14 H11 N5 O2 | InChI=1S/C14H11N5O2/c1-21 -8-4-2-7(3-5-8)11-9(6-15) 10-12(17-11)18-14(16)19-1 3(10)20/h2-5H,1H3,(H4,16, 17,18,19,20); XIQVXNJSPIMGQQ-UHFFFAOYSA-N |
COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N; N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3; COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C #N |
2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 22826 |  DX9 |
2 | C26 H28 N4 O3 | InChI=1S/C26H28N4O3/c1-16 (27)30-11-10-23(15-30)33- 22-8-6-19(7-9-22)24(26(31 )32)13-17-2-3-18-4-5-20(2 5(28)29)14-21(18)12-17/h2 -9,12,14,23-24,27H,10-11, 13,15H2,1H3,(H3,28,29)(H, 31,32)/b27-16+/t23-,24-/m 0/s1; AGRCGQSFFMCBRE-DGUCVARSSA-N |
O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)C1)cc2)C c4cc3cc(C(=[N@H])N)ccc3cc4; [H]/N=C(\C)/ N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4cc c(cc4c3)/C(=N/[H])/N)C(=O)O; CC(=N)N1CC[ CH](C1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3) C(N)=N)C(O)=O; CC(=N)N1CC[C@@H](C1)Oc2cc c(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O) =O; [H]N=C(C)N1CCC(C1)Oc2ccc(cc2)C(Cc3cc c4ccc(cc4c3)C(=N[H])N)C(=O)O |
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid; DX9056A |
| 22827 |  DXA DB04240 ZINC000012504239 |
0 | C24 H30 O7 | InChI=1S/C24H30O7/c1-5-11 (2)16-7-6-13-8-14-9-15(24 (31-4)23(30)20(27)12(3)25 )10-17(26)18(14)22(29)19( 13)21(16)28/h6-8,11-12,15 ,20,24-25,27-29H,5,9-10H2 ,1-4H3/t11-,12-,15-,20+,2 4+/m1/s1; XGORHSPGULYMCV-HHYQQTLHSA-N |
CC[C@@H](C)c1ccc2cc3C[C@H](CC(=O)c3c(O)c 2c1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O; O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c( O)c1c2O)C(C)CC)C3; CC[CH](C)c1ccc2cc3C[C H](CC(=O)c3c(O)c2c1O)[CH](OC)C(=O)[CH](O )[CH](C)O; CCC(C)c1ccc2cc3c(c(c2c1O)O)C( =O)CC(C3)C(C(=O)C(C(C)O)O)OC; CC[C@@H](C )c1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C @@H](C(=O)[C@H]([C@@H](C)O)O)OC |
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE |
| 22828 |  DXB ZINC000033821282 |
0 | C21 H24 O7 | InChI=1S/C21H24O7/c1-9-4- 5-11-6-12-7-13(21(28-3)20 (27)18(25)10(2)22)8-14(23 )15(12)19(26)16(11)17(9)2 4/h4-6,10,13,18,21-22,24- 26H,7-8H2,1-3H3/t10-,13+, 18-,21-/m0/s1; XBKVKSRQTHGEJA-LAHPPJGFSA-N |
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O) C(C(C)O)O)OC; O=C(C(O)C(O)C)C(OC)C3CC(=O )c2c(cc1ccc(c(O)c1c2O)C)C3; Cc1ccc2cc3c( c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C @H]([C@H](C)O)O)OC; CO[CH]([CH]1CC(=O)c2 c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH] (C)O; CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c (C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O |
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE |
| 22829 |  DXC CHEMBL406393 DB03619 ZINC000003914810 |
116 | C24 H40 O4 | InChI=1S/C24H40O4/c1-14(4 -9-22(27)28)18-7-8-19-17- 6-5-15-12-16(25)10-11-23( 15,2)20(17)13-21(26)24(18 ,19)3/h14-21,25-26H,4-13H 2,1-3H3,(H,27,28)/t14-,15 -,16-,17+,18-,19+,20+,21+ ,23+,24-/m1/s1; KXGVEGMKQFWNSR-LLQZFEROSA-N |
C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C [CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C @H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H] (C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4) O)C)O)C; CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC 4C3(CCC(C4)O)C)O)C; C[C@H](CCC(O)=O)[C@H ]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@ ]4(C)[C@H]3C[C@H](O)[C@]12C; O=C(O)CCC(C 4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C |
(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID; DEOXYCHOLIC ACID |
| 22830 |  DXD ZINC000058638584 |
0 | C6 H13 O6 P | InChI=1S/C6H13O6P/c7-5-1- 4(6(8)2-5)3-12-13(9,10)11 /h4-8H,1-3H2,(H2,9,10,11) /t4-,5+,6+/m1/s1; BSAJVOLDMHTVPM-SRQIZXRXSA-N |
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1 ; C1C(CC(C1COP(=O)(O)O)O)O; O=P(OCC1CC(O )CC1O)(O)O; O[CH]1C[CH](O)[CH](CO[P](O)( O)=O)C1; C1[C@@H](C[C@@H]([C@H]1COP(=O)( O)O)O)O |
(1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL |
| 22831 |  DXE CHEMBL1232411 DB01749 ZINC000001690289 |
19 | C4 H10 O2 | InChI=1S/C4H10O2/c1-5-3-4 -6-2/h3-4H2,1-2H3; XTHFKEDIFFGKHM-UHFFFAOYSA-N |
O(C)CCOC; COCCOC | 1,2-DIMETHOXYETHANE |
| 22832 |  DXF ZINC000103539830 |
2 | C16 H18 N4 O8 S | InChI=1S/C16H18N4O8S/c1-2 6-20-12(10-3-2-4-27-10)13 (22)18-9(5-21)14-19-11(15 (23)24)8(7-29-14)6-28-16( 17)25/h2-5,9,14,19H,6-7H2 ,1H3,(H2,17,25)(H,18,22)( H,23,24)/b20-12-/t9-,14-/ m1/s1; RUUDYXYLGTZCPN-VRVPSKPHSA-N |
CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC (N)=O)CS1)C(O)=O)c2occc2; O=CC(NC(=O)C(= N\OC)/c1occc1)C2SCC(=C(N2)C(=O)O)COC(=O) N; CON=C(c1ccco1)C(=O)NC(C=O)C2NC(=C(CS2 )COC(=O)N)C(=O)O; CO/N=C(/c1ccco1)\C(=O) N[C@H](C=O)[C@@H]2NC(=C(CS2)COC(=O)N)C(= O)O; CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(COC (N)=O)CS1)C(O)=O)c2occc2 |
(2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; Cefuroxime, bound form |
| 22833 |  DXG DB03212 |
4 | C6 H8 O7 | InChI=1S/C6H10O7/c7-2(4(9 )6(12)13)1-3(8)5(10)11/h2 -4,7-9H,1H2,(H,10,11)(H,1 2,13)/p-2/t2-,3-,4+/m0/s1; WZLURCXZSPTANB-YVZJFKFKSA-L |
O[CH](C[CH](O)C([O-])=O)[CH](O)C([O-])=O ; C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O; C([ C@@H]([C@H](C(=O)[O-])O)O)[C@@H](C(=O)[O -])O; O[C@@H](C[C@H](O)C([O-])=O)[C@@H]( O)C([O-])=O; O=C([O-])C(O)CC(O)C(O)C([O- ])=O |
4-DEOXYGLUCARATE |
| 22834 |  DXH CHEMBL3752910 ZINC000070466439 |
2 | C26 H20 F3 N7 O | InChI=1S/C26H20F3N7O/c1-1 5-8-9-16(25(37)32-19-7-3- 6-18(12-19)26(27,28)29)11 -21(15)33-23-20-14-31-36( 2)24(20)35-22(34-23)17-5- 4-10-30-13-17/h3-14H,1-2H 3,(H,32,37)(H,33,34,35); ZCCPLJOKGAACRT-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C( =O)Nc5cccc(c5)C(F)(F)F; Cn1ncc2c(Nc3cc(c cc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5 cccnc5 |
4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide |
| 22835 |  DXJ CHEMBL4469540 ZINC000002101359 |
1 | C13 H20 O | InChI=1S/C13H20O/c1-11(2) 7-5-8-12(3)9-6-10-13(4)14 /h6-7,9-10H,5,8H2,1-4H3/b 10-6+,12-9+; JXJIQCXXJGRKRJ-KOOBJXAQSA-N |
CC(=CCC/C(=C/C=C/C(=O)C)/C)C; [C@H](=CC( C)=O)\C=C(\CC\C=C(\C)C)C; CC(=CCCC(=CC=C C(=O)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=O; CC (C)=CCC\C(C)=C\C=C\C(C)=O |
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one; Pseudoionone |
| 22836 |  DXK |
4 | C11 H10 N6 | InChI=1S/C11H10N6/c1-17-1 1-8(6-14-17)9(12)15-10(16 -11)7-3-2-4-13-5-7/h2-6H, 1H3,(H2,12,15,16); RWOFPWSZGRSDPB-UHFFFAOYSA-N |
Cn1ncc2c(N)nc(nc12)c3cccnc3; Cn1c2c(cn1) c(nc(n2)c3cccnc3)N |
1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine |
| 22837 |  DXL ZINC000101604212 |
7 | C5 H8 O7 | InChI=1S/C5H8O7/c6-1(2(7) 4(9)10)3(8)5(11)12/h1-3,6 -8H,(H,9,10)(H,11,12)/t1- ,2-,3+; NPTTZSYLTYJCPR-FFEAPLRNSA-N |
[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O; O[ CH]([CH](O)C(O)=O)[CH](O)C(O)=O; O[C@H]( [C@@H](O)C(O)=O)[C@H](O)C(O)=O; O=C(O)C( O)C(O)C(O)C(=O)O; C(C(C(=O)O)O)(C(C(=O)O )O)O |
D-xylaric acid; m-Xylarate |
| 22838 |  DXM |
1 | C25 H24 F2 N6 O2 S | InChI=1S/C25H24F2N6O2S/c1 -13-10-21(31-32(13)2)28-1 8-12-17(30-33(3)25(18)35) 15-8-9-16(26)23(22(15)27) 29-24(34)20-11-14-6-4-5-7 -19(14)36-20/h8-12H,4-7H2 ,1-3H3,(H,28,31)(H,29,34); CAJCMVSBNVIKHV-UHFFFAOYSA-N |
Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O) c4sc5CCCCc5c4)c3F)cc1C; C1=C(C(=O)N(C)N= C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc 5nn(C)c(c5)C; Cc1cc(nn1C)NC2=CC(=NN(C2=O )C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |
N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| 22839 |  DXN |
0 | C6 H13 O6 P | InChI=1/C6H13O6P/c7-5-1-4 (6(8)2-5)3-12-13(9,10)11/ h4-8H,1-3H2,(H2,9,10,11)/ t4-,5+,6+/m1/s1/f/h9-10H; BSAJVOLDMHTVPM-RSYUNOELDY |
O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)C1 ; C1C(CC(C1COP(=O)(O)O)O)O; O=P(OCC1CC(O )CC1O)(O)O; O[CH]1C[CH](O)[CH](CO[P](O)( O)=O)C1; C1[C@@H](C[C@@H]([C@H]1COP(=O)( O)O)O)O |
(1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL |
| 22840 |  DXO CHEMBL3414690 ZINC000221483075 |
1 | C16 H21 N5 S | InChI=1S/C16H21N5S/c1-11- 5-4-6-12(2)13(11)14-18-15 (20-16(19-14)22-3)21-9-7- 17-8-10-21/h4-6,17H,7-10H 2,1-3H3; BTBDLXYXRSAUSS-UHFFFAOYSA-N |
n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C; CSc1 nc(nc(n1)c2c(C)cccc2C)N3CCNCC3; Cc1cccc( c1c2nc(nc(n2)SC)N3CCNCC3)C |
2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE |
| 22841 |  DXP CHEMBL1232414 DB02496 |
22 | C5 H11 O7 P | InChI=1S/C5H11O7P/c1-3(6) 5(8)4(7)2-12-13(9,10)11/h 4-5,7-8H,2H2,1H3,(H2,9,10 ,11)/t4-,5-/m1/s1; AJPADPZSRRUGHI-RFZPGFLSSA-N |
CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O; CC(= O)C(C(COP(=O)(O)O)O)O; CC(=O)[CH](O)[CH] (O)CO[P](O)(O)=O; CC(=O)[C@@H](O)[C@H](O )CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(=O) C |
1-DEOXY-D-XYLULOSE-5-PHOSPHATE |
| 22842 |  DXQ CHEMBL576781 ZINC000036382580 |
2 | C26 H43 N7 O2 | InChI=1S/C26H43N7O2/c1-30 (2)10-7-17-35-24-19-22-21 (18-23(24)34-5)25(27-20-8 -13-32(4)14-9-20)29-26(28 -22)33-12-6-11-31(3)15-16 -33/h18-20H,6-17H2,1-5H3, (H,27,28,29); XIVUGRBSBIXXJE-UHFFFAOYSA-N |
C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN( CC4)C)OC)OCCCN(C)C; COc1cc2c(NC3CCN(C)CC 3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4; CN1CC CN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC )OCCCN(C)C; O(c3cc2nc(nc(NC1CCN(C)CC1)c2 cc3OC)N4CCCN(C)CC4)CCCN(C)C |
7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine |
| 22843 |  DXR CHEMBL1232415 ZINC000058631994 |
3 | C16 H18 Br N5 | InChI=1S/C16H18BrN5/c1-16 (2,3)22-15-13(14(18)19-9- 20-15)12(21-22)8-10-5-4-6 -11(17)7-10/h4-7,9H,8H2,1 -3H3,(H2,18,19,20); FTICVONBLRGQJW-UHFFFAOYSA-N |
Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C; CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13 ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn 2)N |
3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 22844 |  DXS |
4 | C33 H33 Cl N4 O5 S | InChI=1S/C33H33ClN4O5S/c1 -21-27(28-19-24(43-4)15-1 6-30(28)38(21)33(40)22-11 -13-23(34)14-12-22)20-32( 39)35-17-18-36-44(41,42)3 1-10-6-7-25-26(31)8-5-9-2 9(25)37(2)3/h5-16,19,36H, 17-18,20H2,1-4H3,(H,35,39 ); GWNNEESLGDFXNP-UHFFFAOYSA-N |
COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3c ccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc 5; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC) CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C; c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O )CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)= O |
2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide |
| 22845 |  DXT CHEMBL1433 DB00254 ZINC000016052277 |
15 | C22 H24 N2 O8 | InChI=1S/C22H24N2O8/c1-7- 8-5-4-6-9(25)11(8)16(26)1 2-10(7)17(27)14-15(24(2)3 )18(28)13(21(23)31)20(30) 22(14,32)19(12)29/h4-7,10 ,14-15,17,25,27-29,32H,1- 3H3,(H2,23,31)/t7-,10+,14 +,15-,17-,22-/m0/s1; JBIWCJUYHHGXTC-AKNGSSGZSA-N |
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C) C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c( O)cccc14)O)O; O=C3C2=C(O)C1(O)C(=O)C(=C( O)C(N(C)C)C1C(O)C2C(c4cccc(O)c34)C)C(=O) N; CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C( C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O; C[C@H]1c 2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@ H]13)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O )O)O; C[CH]1[CH]2[CH](O)[CH]3[CH](N(C)C) C(=C(C(N)=O)C(=O)[C]3(O)C(=C2C(=O)c4c(O) cccc14)O)O |
(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE; DOXYTETRACYCLINE; DOXYCYCLINE |
| 22846 |  DXU ZINC000098208813 |
3 | C19 H25 Cl2 N3 O5 S | InChI=1S/C19H25Cl2N3O5S/c 1-8-12(14(24-29-8)13-9(20 )5-4-6-10(13)21)16(26)22- 11(7-25)17-23-15(18(27)28 )19(2,3)30-17/h4-8,11-12, 14-15,17-18,23-24,27-28H, 1-3H3,(H,22,26)/t8-,11-,1 2+,14-,15+,17-/m1/s1; AXRWQAUUTZEPPM-YSIYDJFASA-N |
C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O )N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O) O; C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH] 2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl; C [C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@ H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3C l; O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c 2c(Cl)cccc2Cl)NOC3C; CC1C(C(NO1)c2c(cccc 2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)O |
Dicloxacillin, open form; dicloxacillin - open form; (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide |
| 22847 |  DXV CHEMBL558642 ZINC000043015507 |
5 | C25 H22 N2 O2 | InChI=1S/C25H22N2O2/c28-2 5(29)20-11-10-18(12-21(20 )17-8-4-5-9-17)23-15-27-2 4-22(23)13-19(14-26-24)16 -6-2-1-3-7-16/h1-3,6-7,10 -15,17H,4-5,8-9H2,(H,26,2 7)(H,28,29); WVSBGSNVCDAMCF-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34 )c5ccccc5; C5CC(c4c(C(O)=O)ccc(c3c2cc(c1 ccccc1)cnc2nc3)c4)CC5; c1ccc(cc1)c2cc3c( c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O |
2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid |
| 22848 |  DXW CHEMBL1956741 ZINC000073309998 |
2 | C18 H26 N4 O2 | InChI=1S/C18H26N4O2/c1-13 -7-15(22-18(19)8-13)9-14- 10-21-12-17(14)24-6-4-20- 11-16-3-2-5-23-16/h2-3,5, 7-8,14,17,20-21H,4,6,9-12 H2,1H3,(H2,19,22)/t14-,17 +/m0/s1; JGPWHIBNRITPFL-WMLDXEAASA-N |
Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccc o3; n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccco3; Cc1c c(N)nc(C[CH]2CNC[CH]2OCCNCc3occc3)c1; Cc 1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3occc3)c1 |
6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 22849 |  DXX CHEMBL1232416 DB04183 ZINC000000901289 |
13 | C4 H6 O4 | InChI=1S/C4H6O4/c1-2(3(5) 6)4(7)8/h2H,1H3,(H,5,6)(H ,7,8); ZIYVHBGGAOATLY-UHFFFAOYSA-N |
CC(C(O)=O)C(O)=O; CC(C(=O)O)C(=O)O; O=C( O)C(C(=O)O)C |
METHYLMALONIC ACID |
| 22850 |  DXY CHEMBL452322 ZINC000040845560 |
1 | C21 H27 N5 O6 S | InChI=1S/C21H27N5O6S/c1-3 3-15(4-2-3-13-17(22)25-21 (23)26-19(13)30)11-5-7-12 (8-6-11)18(29)24-14(20(31 )32)9-10-16(27)28/h5-8,14 -15H,2-4,9-10H2,1H3,(H,24 ,29)(H,27,28)(H,31,32)(H5 ,22,23,25,26,30)/t14-,15- /m0/s1; GEZLAVXTPLTVRU-GJZGRUSLSA-N |
CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O )NC(CCC(=O)O)C(=O)O; CS[CH](CCCC1=C(N)N= C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O) C(O)=O; CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c 2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O; C S[C@@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2) C(=O)N[C@@H](CCC(O)=O)C(O)=O; O=C1C(=C(N =C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)C CC(=O)O)cc2 |
N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid |
| 22851 |  DXZ CHEMBL453090 ZINC000040835251 |
1 | C21 H27 N5 O6 S | InChI=1S/C21H27N5O6S/c1-3 3-15(4-2-3-13-17(22)25-21 (23)26-19(13)30)11-5-7-12 (8-6-11)18(29)24-14(20(31 )32)9-10-16(27)28/h5-8,14 -15H,2-4,9-10H2,1H3,(H,24 ,29)(H,27,28)(H,31,32)(H5 ,22,23,25,26,30)/t14-,15+ /m0/s1; GEZLAVXTPLTVRU-LSDHHAIUSA-N |
CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O )NC(CCC(=O)O)C(=O)O; CS[CH](CCCC1=C(N)N= C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O) C(O)=O; CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2 ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CS [C@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C( =O)N[C@@H](CCC(O)=O)C(O)=O; O=C1C(=C(N=C (N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC (=O)O)cc2 |
N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid |
| 22852 |  DY |
19 | Dy | InChI=1S/Dy/q+2; BHPQYMZQTOCNFJ-UHFFFAOYSA-N |
[Dy++]; [Dy+2] | DYSPROSIUM ION |
| 22853 |  DY0 ZINC000008551975 |
1 | C17 H27 N5 O16 P2 | InChI=1S/C17H27N5O16P2/c1 8-14-7-15(20-3-19-14)22(4 -21-7)16-11(28)8(25)6(35- 16)2-34-39(30,31)38-40(32 ,33)37-17-12(29)9(26)10(2 7)13(36-17)5(24)1-23/h3-6 ,8-13,16-17,23-29H,1-2H2, (H,30,31)(H,32,33)(H2,18, 19,20)/t5-,6-,8-,9+,10+,1 1-,12+,13-,16-,17+/m1/s1; KMSFWBYFWSKGGR-FQBROAFUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(= O)O[P](O)(=O)O[C@@H]4O[C@H]([C@H](O)CO)[ C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3 O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(= O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH]( O)[CH](O)[CH]4O)[CH](O)[CH]3O; c1nc(c2c( n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O C4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N; c1nc(c2 c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3) COP(=O)(O)OP(=O)(O)O[C@H]4[C@H]([C@H]([C @@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N |
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 22854 |  DY1 CHEMBL4229054 |
2 | C24 H23 F4 N O4 S | InChI=1S/C24H23F4NO4S/c1- 13(14-6-8-16(9-7-14)24(26 ,27)28)29-22-15(10-21(30) 31)4-3-5-18(22)19-11-17(2 5)12-20(23(19)29)34(2,32) 33/h6-9,11-13,15H,3-5,10H 2,1-2H3,(H,30,31)/t13-,15 +/m1/s1; KSSMIJUMUAANAX-HIFRSBDPSA-N |
CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)( =O)C)F)c4c2C(CCC4)CC(=O)O; C[CH](n1c2[CH ](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)= O)c4ccc(cc4)C(F)(F)F; C[C@@H](n1c2[C@@H] (CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O )c4ccc(cc4)C(F)(F)F; C[C@H](c1ccc(cc1)C( F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@ H](CCC4)CC(=O)O; c4c(S(C)(=O)=O)c2c(c1c( C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F) cc4F |
[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid |
| 22855 |  DY2 CHEMBL3741741 ZINC000146824773 |
2 | C23 H17 F3 N2 O3 | InChI=1S/C23H17F3N2O3/c1- 13-21(28-20-10-18(30-2)7- 8-19(20)22(13)29)16-9-15( 11-27-12-16)14-3-5-17(6-4 -14)31-23(24,25)26/h3-12H ,1-2H3,(H,28,29); ZZCQNODHORIHJA-UHFFFAOYSA-N |
Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC( F)(F)F)OC)O; COc1ccc2c(O)c(C)c(nc2c1)c3c ncc(c3)c4ccc(OC(F)(F)F)cc4 |
7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol |
| 22856 |  DY3 CHEMBL4519240 |
4 | C15 H21 N3 O S | InChI=1S/C15H21N3OS/c1-10 -8-13(9-11(2)12(10)3)18-1 4(6-5-7-19)16-17-15(18)20 -4/h8-9,19H,5-7H2,1-4H3; WLYAKMVSMAFGQO-UHFFFAOYSA-N |
CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2; Cc1cc( cc(c1C)C)n2c(nnc2SC)CCCO |
3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol |
| 22857 |  DY4 |
1 | C24 H22 F2 N6 O2 S | InChI=1S/C24H22F2N6O2S/c1 -12-9-20(31-32(12)2)27-17 -11-16(29-30-23(17)33)14- 7-8-15(25)22(21(14)26)28- 24(34)19-10-13-5-3-4-6-18 (13)35-19/h7-11H,3-6H2,1- 2H3,(H,28,34)(H,30,33)(H, 27,29,31); ABEMEXKJBCGDPX-UHFFFAOYSA-N |
Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4s c5CCCCc5c4)c3F)cc1C; C=4C(c3c(c(NC(c2cc1 c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C) c(c5)C)=O; Cc1cc(nn1C)NC2=CC(=NNC2=O)c3c cc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |
N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| 22858 |  DY5 |
1 | C11 H8 F3 N O4 | InChI=1S/C11H8F3NO4/c1-5- 2-3-7-9(10(5)15(17)18)6(1 6)4-8(19-7)11(12,13)14/h2 -3,8H,4H2,1H3/t8-/m0/s1; KKSLSIQCLLMHCM-QMMMGPOBSA-N |
Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F) (F)F; Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2 )C(F)(F)F; Cc1ccc2c(c1[N+](=O)[O-])C(=O) C[C@H](O2)C(F)(F)F; Cc1ccc2O[C@@H](CC(=O )c2c1[N+]([O-])=O)C(F)(F)F |
(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one |
| 22859 |  DY6 CHEMBL523395 DB07691 ZINC000013261360 |
2 | C23 H20 N2 O5 S | InChI=1S/C23H20N2O5S/c26- 22(24-21-11-4-3-10-20(21) 23(27)28)17-8-5-9-19(14-1 7)31(29,30)25-13-12-16-6- 1-2-7-18(16)15-25/h1-11,1 4H,12-13,15H2,(H,24,26)(H ,27,28); GYILVHHTCYNIOS-UHFFFAOYSA-N |
c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(= O)Nc4ccccc4C(=O)O; O=C(O)c1ccccc1NC(=O)c 2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4; c1cc c2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(= O)Nc4ccccc4C(=O)O; OC(=O)c1ccccc1NC(=O)c 2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3 |
2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid |
| 22860 |  DY7 |
2 | C11 H11 Br2 N4 | InChI=1S/C11H10Br2N4/c1-6 -2-10(17-11(14)15-6)16-9- 4-7(12)3-8(13)5-9/h2-5H,1 H3,(H3,14,15,16,17)/p+1; KGGBAZUXVZBIGO-UHFFFAOYSA-O |
Cc1cc(Nc2cc(Br)cc(Br)c2)nc(N)[nH+]1; Cc1 cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br; c1(C)c c(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br |
2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium |
| 22861 |  DY8 |
2 | C10 H17 N3 O3 | InChI=1S/C10H15N3O3/c14-1 0(15)9(5-8-6-11-7-12-8)13 -1-3-16-4-2-13/h6-7,9H,1- 5H2,(H,11,12)(H,14,15)/p+ 2/t9-/m0/s1; JPWIPIHZQZQXRJ-VIFPVBQESA-P |
OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2 ; c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2C COCC2; c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2C COCC2; OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2 CCOCC2 |
Morpholinohistidine |
| 22862 |  DY9 CHEMBL2164974 ZINC000035965178 |
7 | C18 H12 O6 | InChI=1S/C18H12O6/c1-18-1 6(23)7-5-9(20)12-10-6(3-2 -4-8(10)19)14(21)13(12)11 (7)15(22)17(18)24-18/h2-5 ,15,17,19-20,22H,1H3/t15- ,17+,18-/m1/s1; CXDDSWUAYSPFRJ-BPQIPLTHSA-N |
C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc 5C(=O)c34)C2=O; CC12C(O1)C(c3c(cc(c-4c3C (=O)c5c4c(ccc5)O)O)C2=O)O; C[C@]12O[C@H] 1[C@H](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34) C2=O; C[C@@]12[C@@H](O1)[C@@H](c3c(cc(c- 4c3C(=O)c5c4c(ccc5)O)O)C2=O)O |
Fluostatin C |
| 22863 |  DYA |
1 | C4 H5 N O4 | InChI=1S/C4H5NO4/c5-2(4(8 )9)1-3(6)7/h1H,5H2,(H,6,7 )(H,8,9)/b2-1-; ABZHGLSYGDUSDL-UPHRSURJSA-N |
C(=C(/C(=O)O)\N)\C(=O)O; C(=C(C(=O)O)N)C (=O)O; NC(=CC(O)=O)C(O)=O; N\C(=C/C(O)=O )C(O)=O |
DIDEHYDROASPARTATE |
| 22864 |  DYB DB02308 |
1 | C6 H15 B N O3 | InChI=1S/C6H14BNO3/c8-3-1 -2-4-9-7-10-5-6-11-7/h1-6 ,8H2/p+1; KTZDASPSWBAPAR-UHFFFAOYSA-O |
O(B1OCCO1)CCCC[NH3+]; B1(OCCO1)OCCCC[NH3 +]; [NH3+]CCCCOB1OCCO1 |
4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM |
| 22865 |  DYC CHEMBL4556305 ZINC000000192232 |
2 | C11 H7 Br N2 S | InChI=1S/C11H7BrN2S/c12-9 -3-1-8(2-4-9)10-7-15-11-1 3-5-6-14(10)11/h1-7H; LVDOGHLCDFUJNK-UHFFFAOYSA-N |
c1cc(ccc1c2csc3n2ccn3)Br; Brc1ccc(cc1)c2 csc3nccn23 |
3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole |
| 22866 |  DYD ZINC000000388717 |
5 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)3 -4-6(2)8/h5-8H,3-4H2,1-2H 3/t5-,6-/m0/s1; OHMBHFSEKCCCBW-WDSKDSINSA-N |
C[C@H](O)CC[C@H](C)O; C[CH](O)CC[CH](C)O ; CC(CCC(C)O)O; C[C@@H](CC[C@H](C)O)O |
(2S,5S)-hexane-2,5-diol |
| 22867 |  DYF |
3 | C19 H36 N3 O8 P | InChI=1S/C19H36N3O8P/c1-4 -5-6-7-8-9-15(23)20-12-13 -21-16(24)10-11-22-18(26) 17(25)19(2,3)14-30-31(27, 28)29/h8-9,17,25H,4-7,10- 14H2,1-3H3,(H,20,23)(H,21 ,24)(H,22,26)(H2,27,28,29 )/b9-8+/t17-/m0/s1; KFHBREMVHHVYJE-IJDCCNJMSA-N |
CCCCCC=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)C OP(=O)(O)O)O; CCCCC\C=C\C(=O)NCCNC(=O)CC NC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CCCC CC=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C) CO[P](O)(O)=O; CCCCC/C=C/C(=O)NCCNC(=O)C CNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
[(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
| 22868 |  DYG DB04686 ZINC000058632479 |
0 | C15 H15 N3 O6 | InChI=1S/C15H15N3O6/c16-1 0(6-12(20)21)14-17-11(15( 24)18(14)7-13(22)23)5-8-1 -3-9(19)4-2-8/h1-5,10,19H ,6-7,16H2,(H,20,21)(H,22, 23)/b11-5-/t10-/m0/s1; PGTRRWBPGBMHIF-QIMWGGGBSA-N |
c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O )O)N)CC(=O)O)O; O=C(O)CC(N)C1=N/C(C(=O)N 1CC(=O)O)=C\c2ccc(O)cc2; N[CH](CC(O)=O)C 1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; N[C@@ H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1 CC(O)=O; c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC( =O)O)N)CC(=O)O)O |
(3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid; CHROMOPHORE (ASP-TYR-GLY) |
| 22869 |  DYH CHEMBL221142 ZINC000028604440 |
7 | C12 H20 N2 O7 | InChI=1S/C12H20N2O7/c1-14 -8-6(15)4-20-7-3-12(11(18 )19,21-9(7)8)2-5(13)10(16 )17/h5-9,14-15H,2-4,13H2, 1H3,(H,16,17)(H,18,19)/t5 -,6+,7+,8+,9-,12+/m0/s1; YUSZFKPLFIQTGF-FDNSHYBFSA-N |
O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O; CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H] (N)C(O)=O)(O[C@H]12)C(O)=O; CN[C@@H]1[C@ @H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C( =O)O)N)C(=O)O)O; CNC1C(COC2C1OC(C2)(CC(C (=O)O)N)C(=O)O)O; CN[CH]1[CH](O)CO[CH]2C [C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O |
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid |
| 22870 |  DYJ |
0 | C10 H13 N O5 | InChI=1S/C10H13NO5/c1-6(5 -8(12)10(15)16)11-4-2-3-7 (11)9(13)14/h5,7H,2-4H2,1 H3,(H,13,14)(H,15,16)/b6- 5+/t7-/m0/s1; BJLIRDLXPUFPLT-XPPMVYLVSA-N |
CC(=CC(=O)C(O)=O)N1CCC[CH]1C(O)=O; CC(=C \C(=O)C(O)=O)/N1CCC[C@H]1C(O)=O; O=C(C1N (/C(C)=C/C(C(=O)O)=O)CCC1)O; CC(=CC(=O)C (=O)O)N1CCCC1C(=O)O; C/C(=C\C(=O)C(=O)O) /N1CCC[C@H]1C(=O)O |
1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline |
| 22871 |  DYK CHEMBL3421972 ZINC000231374352 |
2 | C24 H26 N6 O2 | InChI=1S/C24H26N6O2/c1-30 -11-7-16(8-12-30)32-17-3- 4-21(23(13-17)31-2)29-24- 26-10-6-20(28-24)19-14-27 -22-15-25-9-5-18(19)22/h3 -6,9-10,13-16,27H,7-8,11- 12H2,1-2H3,(H,26,28,29); FTZQWKAIKYEWPM-UHFFFAOYSA-N |
COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[n H]c5cnccc45; O(c4ccc(Nc3nc(c2c1ccncc1nc2 )ccn3)c(OC)c4)C5CCN(C)CC5; CN1CCC(CC1)Oc 2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5 |
N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine |
| 22872 |  DYL CHEMBL554311 ZINC000001571335 |
0 | C5 H9 N O2 | InChI=1S/C5H9NO2/c1-2-3-4 (6)5(7)8/h2,4H,1,3,6H2,(H ,7,8)/t4-/m1/s1; WNNNWFKQCKFSDK-SCSAIBSYSA-N |
C=CCC(C(=O)O)N; N[C@H](CC=C)C(O)=O; C=CC [C@H](C(=O)O)N; N[CH](CC=C)C(O)=O; O=C(O )C(N)C/C=C |
(2R)-2-aminopent-4-enoic acid |
| 22873 |  DYM ZINC000058632480 |
1 | C11 H17 N O8 | InChI=1S/C11H17NO8/c1-5(1 4)12-9-7(16)2-8(10(17)18) 20-11(9)19-4-6(15)3-13/h2 ,6-7,9,11,13,15-16H,3-4H2 ,1H3,(H,12,14)(H,17,18)/t 6-,7+,9-,11-/m1/s1; HEEZEJCEFZJVGN-YRCORFKGSA-N |
C(C1=CC(C(C(O1)OCC(CO)O)NC(C)=O)O)(=O)O; CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OC[C@ H](O)CO)C(O)=O; CC(=O)NC1C(C=C(OC1OCC(CO )O)C(=O)O)O; CC(=O)N[C@@H]1[C@H](C=C(O[C @H]1OC[C@@H](CO)O)C(=O)O)O; CC(=O)N[CH]1 [CH](O)C=C(O[CH]1OC[CH](O)CO)C(O)=O |
(2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid; 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID; 2,3-DIHYDROXYPROPYL ETHER MIMETIC; (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid; (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid |
| 22874 |  DYN ZINC000198010166 |
2 | C30 H47 N10 O17 P3 | InChI=1S/C30H47N10O17P3/c 1-50-25-24(57-59(46,47)52 -7-3-2-5-41)20(55-29(25)4 0-16-36-23-27(40)37-30(32 )38-28(23)43)14-54-60(48, 49)56-19-12-39(10-17-9-33 -22-21(17)34-15-35-26(22) 31)11-18(19)13-53-58(44,4 5)51-8-4-6-42/h9,15-16,18 -20,24-25,29,33,41-42H,2- 8,10-14H2,1H3,(H,44,45)(H ,46,47)(H,48,49)(H2,31,34 ,35)(H3,32,37,38,43)/t18- ,19+,20-,24-,25-,29-/m1/s 1; QYBAOMLZOZKJGY-BLRDUOQJSA-N |
CO[CH]1[CH](O[P](O)(=O)OCCCCO)[CH](CO[P] (O)(=O)O[CH]2CN(C[CH]2CO[P](O)(=O)OCCCO) Cc3c[nH]c4c(N)ncnc34)O[CH]1n5cnc6C(=O)NC (=Nc56)N; COC1C(C(OC1n2cnc3c2N=C(NC3=O)N )COP(=O)(O)OC4CN(CC4COP(=O)(O)OCCCO)Cc5c [nH]c6c5ncnc6N)OP(=O)(O)OCCCCO; CO[C@@H] 1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O) (=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO) Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)N C(=Nc56)N; CO[C@@H]1[C@@H]([C@H](O[C@H]1 n2cnc3c2N=C(NC3=O)N)CO[P@](=O)(O)O[C@H]4 C[N@@](C[C@@H]4CO[P@@](=O)(O)OCCCO)Cc5c[ nH]c6c5ncnc6N)O[P@](=O)(O)OCCCCO; O=P(OC CCO)(O)OCC6CN(Cc2c1ncnc(N)c1nc2)CC6OP(=O )(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(OC)C5OP (=O)(OCCCCO)O |
|
| 22875 |  DYO CHEMBL5221237 |
2 | C28 H29 Cl N8 O3 | InChI=1S/C28H29ClN8O3/c1- 35-25(19-4-2-18(13-30)3-5 -19)23-24(33-35)27(38)37( 16-31-23)15-28(39)8-10-36 (11-9-28)14-21-7-6-20(12- 22(21)29)26-32-17-40-34-2 6/h2-7,12,16-17,39H,8-11, 13-15,30H2,1H3; SUBLUDSEMODLLX-UHFFFAOYSA-N |
Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl) c5nocn5)C=Nc2c1c6ccc(CN)cc6; Cn1c(c2c(n1 )C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5 ncon5)O)c6ccc(cc6)CN |
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one |
| 22876 |  DYP ZINC000016052359 |
0 | C22 H28 N8 O | InChI=1S/C22H28N8O/c1-2-1 8(31)15-7-9-30(10-8-15)13 -14-3-5-16(6-4-14)25-11-1 7-12-26-21-19(27-17)20(23 )28-22(24)29-21/h3-6,12,1 5,25H,2,7-11,13H2,1H3,(H4 ,23,24,26,28,29); DOEVVOHGRLMSRO-UHFFFAOYSA-N |
CCC(=O)C1CCN(CC1)Cc2ccc(cc2)NCc3cnc4c(n3 )c(nc(n4)N)N; O=C(C4CCN(Cc3ccc(NCc1nc2c( nc1)nc(nc2N)N)cc3)CC4)CC; CCC(=O)C1CCN(C C1)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2 |
1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL)PIPERIDIN-4-YL]PROPAN-1-ONE |
| 22877 |  DYQ CHEMBL5405484 |
2 | C21 H17 N5 O3 | InChI=1S/C21H17N5O3/c1-25 -16-11-15(16)21(29,20(25) 28)8-7-12-4-2-5-13(10-12) 26-19-14(6-3-9-23-19)17(2 4-26)18(22)27/h2-6,9-10,1 5-16,29H,11H2,1H3,(H2,22, 27)/t15-,16+,21-/m0/s1; GMAWUPHGBKLOEK-MRUHUIDDSA-N |
O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cc cnc21)C(N)=O; CN1[C@@H]2C[C@@H]2[C@](C1= O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N) O; CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4n c(C(N)=O)c5cccnc45)C1=O; CN1[C@@H]2C[C@@ H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5c ccnc45)C1=O; CN1C2CC2C(C1=O)(C#Cc3cccc(c 3)n4c5c(cccn5)c(n4)C(=O)N)O |
1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide |
| 22878 |  DYR |
1 | C21 H14 Cl N3 O | InChI=1S/C21H14ClN3O/c22- 17-9-5-6-14(12-23)21(17)2 4-20(26)13-25-18-10-3-1-7 -15(18)16-8-2-4-11-19(16) 25/h1-11H,13H2,(H,24,26); ZDAKKNHUWVTCRS-UHFFFAOYSA-N |
c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl) C#N; Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4c cccc24 |
2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide |
| 22879 |  DYS |
0 | C11 H16 N2 O4 S | InChI=1S/C11H16N2O4S/c12- 2-1-6-3-8(14)10(15)9(4-6) 18-5-7(13)11(16)17/h3-4,7 ,14-15H,1-2,5,12-13H2,(H, 16,17)/t7-/m0/s1; BZYHBWCVRKSWDB-ZETCQYMHSA-N |
c1c(cc(c(c1O)O)SCC(C(=O)O)N)CCN; NCCc1cc (O)c(O)c(SC[CH](N)C(O)=O)c1; c1c(cc(c(c1 O)O)SC[C@@H](C(=O)O)N)CCN; NCCc1cc(O)c(O )c(SC[C@H](N)C(O)=O)c1; O=C(O)C(N)CSc1cc (cc(O)c1O)CCN |
S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine |
| 22880 |  DYT ZINC000001571549 |
2 | C6 H7 Cl N2 O2 | InChI=1S/C6H7ClN2O2/c7-5( 6(10)11)1-4-2-8-3-9-4/h2- 3,5H,1H2,(H,8,9)(H,10,11) /t5-/m0/s1; JZLQYMHAXPPICX-YFKPBYRVSA-N |
OC(=O)[CH](Cl)Cc1[nH]cnc1; OC(=O)[C@@H]( Cl)Cc1[nH]cnc1; c1c([nH]cn1)CC(C(=O)O)Cl ; c1c([nH]cn1)C[C@@H](C(=O)O)Cl |
(2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid |
| 22881 |  DYU ZINC000004176129 |
2 | C22 H23 N3 O S | InChI=1S/C22H23N3OS/c1-13 -5-8-20(16(4)9-13)25-21(1 8-11-27-12-19(18)24-25)23 -22(26)17-7-6-14(2)15(3)1 0-17/h5-10H,11-12H2,1-4H3 ,(H,23,26); FJKKXWLUKJOWNU-UHFFFAOYSA-N |
Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4) c(C)c1; Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC (=O)c4ccc(c(c4)C)C |
~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide |
| 22882 |  DYV CHEMBL4796034 |
4 | C29 H24 Cl N5 O6 | InChI=1S/C29H24ClN5O6/c1- 41-23-10-4-7-19(24(23)36) 25-31-32-29-34(27(38)18-6 -2-3-8-21(18)35(25)29)15- 17-12-11-16(14-20(17)30)2 6(37)33-13-5-9-22(33)28(3 9)40/h2-4,6-8,10-12,14,22 ,36H,5,9,13,15H2,1H3,(H,3 9,40)/t22-/m0/s1; SUGSJIDJUCFQEX-QFIPXVFZSA-N |
COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N 5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23; COc1cc cc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc 5Cl)C(=O)N6CCC[C@H]6C(=O)O; COc1cccc(c1O )c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C( O)=O)C(=O)c6ccccc6n23; c1ccc2c(c1)n5c(N( C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)n nc5c6cccc(c6O)OC; COc1cccc(c1O)c2nnc3n2- c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6 C(=O)O |
1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline |
| 22883 |  DYW ZINC000005134625 |
0 | C9 H14 N2 O5 | InChI=1S/C9H14N2O5/c10-5( 4-7(12)13)8(14)11-3-1-2-6 (11)9(15)16/h5-6H,1-4,10H 2,(H,12,13)(H,15,16)/t5-, 6-/m0/s1; UKGGPJNBONZZCM-WDSKDSINSA-N |
N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O; C1CC(N(C1)C(=O)C(CC(=O)O)N)C(=O)O; C1C[C @H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)O; N[ CH](CC(O)=O)C(=O)N1CCC[CH]1C(O)=O |
(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid |
| 22884 |  DYX ZINC000003009451 |
5 | C24 H24 Cl N3 O4 S | InChI=1S/C24H24ClN3O4S/c1 -32-19-10-8-18(9-11-19)28 -22(20-14-33(30,31)15-21( 20)27-28)26-23(29)24(12-2 -3-13-24)16-4-6-17(25)7-5 -16/h4-11H,2-3,12-15H2,1H 3,(H,26,29); DDCUCVXSGYHWRJ-UHFFFAOYSA-N |
COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(= O)C4(CCCC4)c5ccc(cc5)Cl; COc1ccc(cc1)n2n c3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc( Cl)cc5 |
1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide |
| 22885 |  DYY CHEMBL1090777 DB07692 |
4 | C18 H18 F2 N2 O6 S2 | InChI=1S/C18H18F2N2O6S2/c 19-14-2-1-3-15(20)18(14)3 0(25,26)22-8-6-21(7-9-22) 29(23,24)13-4-5-16-17(12- 13)28-11-10-27-16/h1-5,12 H,6-11H2; SHWNKRPMUBFWKE-UHFFFAOYSA-N |
c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(= O)c3ccc4c(c3)OCCO4)F; Fc1cccc(F)c1S(=O)( =O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3; Fc 1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(= O)c3ccc4OCCOc4c3 |
1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine |
| 22886 |  DYZ CHEMBL1721265 ZINC000003886299 |
1 | C14 H14 N4 O2 | InChI=1S/C14H14N4O2/c1-2- 17-9-15-12-11(17)13(19)16 -14(20)18(12)8-10-6-4-3-5 -7-10/h3-7,9H,2,8H2,1H3,( H,16,19,20); XEPOHOPPWDSWQR-UHFFFAOYSA-N |
CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3; CCn1cn c2N(Cc3ccccc3)C(=O)NC(=O)c12 |
7-ethyl-3-(phenylmethyl)purine-2,6-dione |
| 22887 |  DZ ZINC000263620573 |
0 | C10 H14 N3 O9 P | InChI=1S/C10H14N3O9P/c11- 9-5(13(16)17)1-4(10(15)12 -9)7-2-6(14)8(22-7)3-21-2 3(18,19)20/h1,6-8,14H,2-3 H2,(H3,11,12,15)(H2,18,19 ,20)/t6-,7+,8+/m0/s1; IUUXEDXPTYNSEU-XLPZGREQSA-N |
C1[C@@H]([C@H](O[C@H]1C2=CC(=C(NC2=O)N)[ N+](=O)[O-])COP(=O)(O)O)O; NC1=C(C=C([CH ]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1) [N+]([O-])=O; NC1=C(C=C([C@H]2C[C@H](O)[ C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-] )=O; C1C(C(OC1C2=CC(=C(NC2=O)N)[N+](=O)[ O-])COP(=O)(O)O)O |
[(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 22888 |  DZ0 CHEMBL3818084 ZINC000137817655 |
1 | C23 H25 N O2 | InChI=1S/C23H25NO2/c1-26- 21-7-8-22-19(15-21)14-20( 23(22)25)13-17-9-11-24(12 -10-17)16-18-5-3-2-4-6-18 /h2-8,13,15,17H,9-12,14,1 6H2,1H3/b20-13+; CNIWTTNRVIMZIP-DEDYPNTBSA-N |
COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O) c1; COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc 4)C2=O; COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc 4ccccc4)/C2=O; COc1ccc2c(CC(=C/C3CCN(CC3 )Cc4ccccc4)\C2=O)c1 |
(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
| 22889 |  DZ1 CHEMBL489657 DB07693 ZINC000040949497 |
2 | C15 H13 Br2 N O2 | InChI=1S/C15H13Br2NO2/c1- 8-4-3-5-9(2)13(8)15(20)18 -10-6-11(16)14(19)12(17)7 -10/h3-7,19H,1-2H3,(H,18, 20); IFECSMFQARKPSU-UHFFFAOYSA-N |
Brc1cc(cc(Br)c1O)NC(=O)c2c(cccc2C)C; Cc1 cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2; Cc1c ccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C |
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide |
| 22890 |  DZ2 CHEMBL489285 DB07694 ZINC000032116602 |
2 | C13 H7 Br2 Cl2 N O2 | InChI=1S/C13H7Br2Cl2NO2/c 14-9-4-7(5-10(15)12(9)19) 18-13(20)8-3-6(16)1-2-11( 8)17/h1-5,19H,(H,18,20); IFLWCZRMFPKYBN-UHFFFAOYSA-N |
Brc1cc(cc(Br)c1O)NC(=O)c2cc(Cl)ccc2Cl; O c1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br; c1 cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl |
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide |
| 22891 |  DZ3 CHEMBL453137 DB07695 ZINC000040845789 |
2 | C15 H13 Br2 N O3 | InChI=1S/C15H13Br2NO3/c1- 7-3-9(4-8(2)13(7)19)15(21 )18-10-5-11(16)14(20)12(1 7)6-10/h3-6,19-20H,1-2H3, (H,18,21); HHFKUQZPNITQLU-UHFFFAOYSA-N |
Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br ; Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br) c2; Brc1cc(cc(Br)c1O)NC(=O)c2cc(c(O)c(c2 )C)C |
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide |
| 22892 |  DZ4 ZINC000032016786 |
127 | C10 H17 N6 O11 P3 | InChI=1S/C10H17N6O11P3/c1 1-9-8-10(13-3-12-9)16(4-1 4-8)7-1-5(17)6(26-7)2-25- 28(18,19)15-29(20,21)27-3 0(22,23)24/h3-7,17H,1-2H2 ,(H2,11,12,13)(H2,22,23,2 4)(H3,15,18,19,20,21)/t5- ,6+,7+/m0/s1; WKIPJDSLGCBQCU-RRKCRQDMSA-N |
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1 c(ncnc12)N)CC3O; Nc1ncnc2n(cnc12)[CH]3C[ CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O )(O)=O)O3; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@ H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP( =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@H]3C[C @H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P] (O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3 )COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N |
2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine |
| 22893 |  DZ5 CHEMBL3221930 ZINC000100902433 |
1 | C9 H7 F O2 S | InChI=1S/C9H7FO2S/c10-7-3 -1-6(2-4-7)5-8(13)9(11)12 /h1-5,13H,(H,11,12)/b8-5-; IBSBBUUSPOCCFV-YVMONPNESA-N |
c1cc(ccc1/C=C(/C(=O)O)\S)F; OC(=O)C(S)=C c1ccc(F)cc1; O=C(O)\C(=C\c1ccc(cc1)F)S; c1cc(ccc1C=C(C(=O)O)S)F; OC(=O)\C(S)=C\c 1ccc(F)cc1 |
(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid |
| 22894 |  DZ6 |
1 | C36 H37 N7 O | InChI=1S/C36H37N7O/c1-24( 2)28-18-30(20-32(19-28)42 -16-14-41(4)15-17-42)40-3 6(44)33-7-5-6-26(25(33)3) 10-13-31-21-39-35-22-38-3 4(23-43(31)35)27-8-11-29( 37)12-9-27/h5-9,11-12,18- 24H,14-17,37H2,1-4H3,(H,4 0,44); VBGZPGTYAGJBAX-UHFFFAOYSA-N |
CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34 )c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6; Cc1c (cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C )C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N |
3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide |
| 22895 |  DZ7 CHEMBL168938 ZINC000000597028 |
1 | C24 H27 N O3 | InChI=1S/C24H27NO3/c1-27- 22-14-19-13-20(24(26)21(1 9)15-23(22)28-2)12-17-8-1 0-25(11-9-17)16-18-6-4-3- 5-7-18/h3-7,12,14-15,17H, 8-11,13,16H2,1-2H3/b20-12 +; LPMOTUSFDTTWJL-UDWIEESQSA-N |
COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccc cc4)C2; COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4) C(=O)c2cc1OC; COc1cc2c(cc1OC)C(=O)/C(=C/ C3CCN(CC3)Cc4ccccc4)/C2; COc1cc2CC(=C/C3 CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC |
(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
| 22896 |  DZ8 CHEMBL200001 |
1 | C19 H22 F I N6 O2 | InChI=1S/C19H22FIN6O2/c1- 10(2)23-4-3-5-27-15(24-16 -17(22)25-19(20)26-18(16) 27)7-11-6-13-14(8-12(11)2 1)29-9-28-13/h6,8,10,23H, 3-5,7,9H2,1-2H3,(H2,22,25 ,26); JPPCGDGMQGJGQK-UHFFFAOYSA-N |
CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I )OCO4; CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c (N)nc(F)nc14; Fc1nc2n(c(nc2c(n1)N)Cc3cc4 OCOc4cc3I)CCCNC(C)C |
2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE |
| 22897 |  DZ9 CHEMBL1084955 ZINC000002488404 |
2 | C18 H12 F N3 O S2 | InChI=1S/C18H12FN3OS2/c19 -10-3-1-4-11(9-10)21-17(2 3)16-15(20)12-6-7-13(22-1 8(12)25-16)14-5-2-8-24-14 /h1-9H,20H2,(H,21,23); UCTSEHMMSSIODN-UHFFFAOYSA-N |
Nc1c(sc2nc(ccc12)c3sccc3)C(=O)Nc4cccc(F) c4; Fc1cccc(c1)NC(=O)c3sc2nc(ccc2c3N)c4s ccc4; c1cc(cc(c1)F)NC(=O)c2c(c3ccc(nc3s2 )c4cccs4)N |
3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide |
| 22898 |  DZA CHEMBL2164243 ZINC000001532111 |
5 | C6 H12 N2 O3 | InChI=1S/C6H12N2O3/c1-8(2 )7-5(9)3-4-6(10)11/h3-4H2 ,1-2H3,(H,7,9)(H,10,11); NOQGZXFMHARMLW-UHFFFAOYSA-N |
CN(C)NC(=O)CCC(=O)O; CN(C)NC(=O)CCC(O)=O ; O=C(NN(C)C)CCC(=O)O |
DAMINOZIDE |
| 22899 |  DZB CHEMBL4517934 |
2 | C17 H15 N3 O2 S | InChI=1S/C17H15N3O2S/c21- 16(15-17(22)20-23-19-15)1 8-11-14(12-7-3-1-4-8-12)1 3-9-5-2-6-10-13/h1-10,14H ,11H2,(H,18,21)(H,20,22); UXPRYPMZGKJFSU-UHFFFAOYSA-N |
Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3; c1cc c(cc1)C(CNC(=O)c2c(nsn2)O)c3ccccc3 |
N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide |
| 22900 |  DZC |
1 | C28 H25 F3 N6 O | InChI=1S/C28H25F3N6O/c1-1 9-20(6-7-23-17-33-26-18-3 2-8-9-37(23)26)4-3-5-25(1 9)27(38)34-22-14-21(28(29 ,30)31)15-24(16-22)36-12- 10-35(2)11-13-36/h3-5,8-9 ,14-18H,10-13H2,1-2H3,(H, 34,38); MFTCKIGOHVOPIP-UHFFFAOYSA-N |
CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cn ccn45)c3C)cc(c2)C(F)(F)F; Cc1c(cccc1C(=O )Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4c nc5n4ccnc5 |
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
| 22901 |  DZD ZINC000058632707 |
1 | C24 H33 N7 O11 P2 | InChI=1S/C24H33N7O11P2/c2 5-21-18-23(28-10-27-21)31 (11-29-18)24-20(34)19(33) 17(42-24)9-41-44(38,39)12 -43(36,37)40-8-15-6-30(7- 16(15)32)5-13-2-1-3-14(4- 13)22(26)35/h1-4,10-11,15 -17,19-20,24,32-34H,5-9,1 2H2,(H2,26,35)(H,36,37)(H ,38,39)(H2,25,27,28)/t15- ,16+,17-,19-,20-,24-/m1/s 1; IMHBNZNABRBOGP-YZOALNMRSA-N |
c1cc(cc(c1)C(=O)N)CN2CC(C(C2)O)COP(=O)(C P(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O) O; NC(=O)c1cccc(CN2C[CH](O)[CH](CO[P](O) (=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3 O)n4cnc5c(N)ncnc45)C2)c1; c1cc(cc(c1)C(= O)N)CN2C[C@@H]([C@H](C2)O)CO[P@@](=O)(C[ P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O 3)n4cnc5c4ncnc5N)O)O)O; NC(=O)c1cccc(CN2 C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(= O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5 c(N)ncnc45)C2)c1; O=C(N)c1cc(ccc1)CN2CC( O)C(C2)COP(=O)(O)CP(=O)(O)OCC5OC(n4cnc3c (ncnc34)N)C(O)C5O |
5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine |
| 22902 |  DZE DB07696 ZINC000039275102 |
4 | C11 H19 N O5 | InChI=1S/C11H19NO5/c1-7(1 3)8(6-9(14)16-5)12-10(15) 17-11(2,3)4/h8H,6H2,1-5H3 ,(H,12,15)/t8-/m0/s1; QKEQESWFLCEUCV-QMMMGPOBSA-N |
COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O; CC (=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C; COC( =O)C[CH](NC(=O)OC(C)(C)C)C(C)=O; CC(=O)C (CC(=O)OC)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C )NC(C(=O)C)CC(=O)OC |
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate |
| 22903 |  DZF |
8 | C20 H20 N6 O6 | InChI=1S/C20H20N6O6/c21-2 0-25-16-13(18(30)26-20)7- 10(9-23-16)8-22-12-3-1-11 (2-4-12)17(29)24-14(19(31 )32)5-6-15(27)28/h1-4,7,9 ,14,22H,5-6,8H2,(H,24,29) (H,27,28)(H,31,32)(H3,21, 23,25,26,30)/t14-/m0/s1; NFARHPAOOHOWAL-AWEZNQCLSA-N |
NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@@H]( CCC(O)=O)C(O)=O)cnc2N1; NC1=NC(=O)c2cc(C Nc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cn c2N1; O=C(O)C(NC(=O)c1ccc(cc1)NCc2cnc3NC (=NC(=O)c3c2)N)CCC(=O)O; c1cc(ccc1C(=O)N [C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(= NC3=O)N; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O) O)NCc2cc3c(nc2)NC(=NC3=O)N |
5-DEAZAFOLIC ACID |
| 22904 |  DZG CHEMBL1088762 DB07697 ZINC000001380276 |
4 | C19 H22 N2 O7 S2 | InChI=1S/C19H22N2O7S2/c1- 26-15-2-4-16(5-3-15)29(22 ,23)20-8-10-21(11-9-20)30 (24,25)17-6-7-18-19(14-17 )28-13-12-27-18/h2-7,14H, 8-13H2,1H3; HMGDKYUJSFVHIY-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O) c3ccc4c(c3)OCCO4; O=S(=O)(c1ccc(OC)cc1)N 2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3; COc1cc c(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3 ccc4OCCOc4c3 |
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine |
| 22905 |  DZH CHEMBL4278778 |
1 | C25 H26 N6 O5 S | InChI=1S/C25H26N6O5S/c1-2 -30-15-26-23-22(30)24(33) 29-25(34)31(23)14-17-8-6- 16(7-9-17)13-27-37(35,36) 19-10-11-20-18(12-19)4-3- 5-21(32)28-20/h6-12,15,27 H,2-5,13-14H2,1H3,(H,28,3 2)(H,29,33,34); GUZDPSZLHQZPSV-UHFFFAOYSA-N |
CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(= O)CCCc5c4)cc3)C(=O)NC(=O)c12; CCn1cnc2c1 C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc 5c(c4)CCCC(=O)N5 |
~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide |
| 22906 |  DZI |
1 | C12 H11 N3 O4 | InChI=1S/C12H11N3O4/c16-9 -4-7(5-10(17)11(9)18)12(1 9)15-14-6-8-2-1-3-13-8/h1 -6,13,16-18H,(H,15,19)/b1 4-6+; RPKVALFTHLQJDU-MKMNVTDBSA-N |
c1cc([nH]c1)C=NNC(=O)c2cc(c(c(c2)O)O)O; c1cc([nH]c1)/C=N/NC(=O)c2cc(c(c(c2)O)O)O ; Oc1cc(cc(O)c1O)C(=O)NN=Cc2[nH]ccc2; Oc 1cc(cc(O)c1O)C(=O)N\N=C\c2[nH]ccc2 |
3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide; N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone |
| 22907 |  DZJ CHEMBL4207669 |
2 | C17 H11 Cl N2 O2 S | InChI=1S/C17H11ClN2O2S/c1 8-11-6-7-13-14(9-11)23-17 -19-15(21)12(16(22)20(13) 17)8-10-4-2-1-3-5-10/h1-7 ,9,21H,8H2; LTTZBQUWRGBLKU-UHFFFAOYSA-N |
c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)C l)O; OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc( Cl)ccc34; c1(ccc2c(c1)SC=4N2C(=O)C(Cc3cc ccc3)=C(O)N=4)Cl |
3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one |
| 22908 |  DZK |
1 | C11 H12 O4 S | InChI=1S/C11H12O4S/c12-10 (13)6-9(11(14)15)16-7-8-4 -2-1-3-5-8/h1-5,9H,6-7H2, (H,12,13)(H,14,15)/t9-/m0 /s1; PLQQDQFONINWJP-VIFPVBQESA-N |
c1ccc(cc1)CSC(CC(=O)O)C(=O)O; OC(=O)C[C@ H](SCc1ccccc1)C(O)=O; c1ccc(cc1)CS[C@@H] (CC(=O)O)C(=O)O; OC(=O)C[CH](SCc1ccccc1) C(O)=O |
(2~{S})-2-(phenylmethylsulfanyl)butanedioic acid |
| 22909 |  DZL |
3 | C20 H28 N2 O3 S | InChI=1S/C20H28N2O3S/c1-2 -15-21-17(14-4-3-5-25-14) 18(26-15)19(23)22-16-12-6 -11-7-13(16)10-20(24,8-11 )9-12/h11-14,16,24H,2-10H 2,1H3,(H,22,23)/t11-,12-, 13+,14-,16-,20-/m1/s1; VIJAQTISDPENBI-XMNAQTDRSA-N |
CCc1nc(c(s1)C(=O)NC2[C@@H]3CC4C[C@H]2CC( C3)(C4)O)[C@H]5CCCO5; O=C(c1sc(nc1C2OCCC 2)CC)NC5C4CC3CC5CC(O)(C3)C4; CCc1sc(C(=O )NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C @H]5CCCO5; CCc1nc(c(s1)C(=O)NC2C3CC4CC2C C(C4)(C3)O)C5CCCO5; CCc1sc(C(=O)NC2[CH]3 CC4C[CH]2CC(O)(C4)C3)c(n1)[CH]5CCCO5 |
2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide |
| 22910 |  DZM ZINC000058631796 |
0 | C12 H17 N4 O6 P | InChI=1S/C12H17N4O6P/c1-6 -3-14-12(13)10-11(6)16(5- 15-10)9-2-7(17)8(22-9)4-2 1-23(18,19)20/h3,5,7-9,17 H,2,4H2,1H3,(H2,13,14)(H2 ,18,19,20)/t7-,8+,9+/m0/s 1; IQDCOTYILQNADN-DJLDLDEBSA-N |
Cc1cnc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O )(O)=O)O3)c12; O=P(O)(O)OCC3OC(n1cnc2c1c (cnc2N)C)CC3O; Cc1cnc(c2c1n(cn2)C3CC(C(O 3)COP(=O)(O)O)O)N; Cc1cnc(N)c2ncn([C@H]3 C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c12; Cc 1cnc(c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)CO P(=O)(O)O)O)N |
3-deaza-3-methyladenine; 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine |
| 22911 |  DZN CHEMBL486422 DB02115 ZINC000004098610 |
8 | C21 H20 O9 | InChI=1S/C21H20O9/c22-8-1 6-18(25)19(26)20(27)21(30 -16)29-12-5-6-13-15(7-12) 28-9-14(17(13)24)10-1-3-1 1(23)4-2-10/h1-7,9,16,18- 23,25-27H,8H2/t16-,18-,19 +,20-,21-/m1/s1; KYQZWONCHDNPDP-QNDFHXLGSA-N |
OC[CH]1O[CH](Oc2ccc3C(=O)C(=COc3c2)c4ccc (O)cc4)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C @@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[ C@H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1C2=CO c3cc(ccc3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O; O=C3c4ccc(OC1OC(C(O)C(O)C1O)CO)cc4OC=C3c 2ccc(O)cc2; c1cc(ccc1C2=COc3cc(ccc3C2=O) O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O )O)O)O |
DAIDZIN; 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE |
| 22912 |  DZO DB07698 ZINC000033943533 |
1 | C18 H14 Cl N5 | InChI=1S/C18H14ClN5/c19-1 3-4-2-6-15(10-13)22-17-7- 8-24-18(23-17)16(11-21-24 )12-3-1-5-14(20)9-12/h1-1 1H,20H2,(H,22,23); JDNMRPIWJIDDAY-UHFFFAOYSA-N |
Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23; Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4 ; c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4 )Cl |
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine |
| 22913 |  DZP CHEMBL12 DB00829 ZINC000000006427 |
20 | C16 H13 Cl N2 O | InChI=1S/C16H13ClN2O/c1-1 9-14-8-7-12(17)9-13(14)16 (18-10-15(19)20)11-5-3-2- 4-6-11/h2-9H,10H2,1H3; AAOVKJBEBIDNHE-UHFFFAOYSA-N |
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl; CN1C( =O)CN=C(c2ccccc2)c3cc(Cl)ccc13; Clc3cc1c (N(C(=O)CN=C1c2ccccc2)C)cc3 |
7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE |
| 22914 |  DZQ CHEMBL605846 DB09080 ZINC000034636383 |
1 | C21 H26 N2 O5 | InChI=1S/C21H26N2O5/c1-21 (2,10-13-4-6-15(27-3)7-5- 13)22-11-18(25)16-8-14(24 )9-17-20(16)28-12-19(26)2 3-17/h4-9,18,22,24-25H,10 -12H2,1-3H3,(H,23,26)/t18 -/m0/s1; COUYJEVMBVSIHV-SFHVURJKSA-N |
CC(C)(Cc1ccc(cc1)OC)NCC(c2cc(cc3c2OCC(=O )N3)O)O; CC(C)(Cc1ccc(cc1)OC)NC[C@@H](c2 cc(cc3c2OCC(=O)N3)O)O; COc1ccc(CC(C)(C)N C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1; COc1 ccc(CC(C)(C)NC[CH](O)c2cc(O)cc3NC(=O)COc 23)cc1 |
Olodaterol; 868049-49-4 |
| 22915 |  DZR CHEMBL3934636 DB18788 ZINC000068151606 |
1 | C19 H27 Cl F N3 O2 | InChI=1S/C19H27ClFN3O2/c1 -19(2,3)23-17(25)12-24-6- 4-13(5-7-24)11-22-18(26)1 4-8-15(20)10-16(21)9-14/h 8-10,13H,4-7,11-12H2,1-3H 3,(H,22,26)(H,23,25); JOCLITFYIMJMNK-UHFFFAOYSA-N |
CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc( c2)Cl)F; CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O )c2cc(F)cc(Cl)c2 |
~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide |
| 22916 |  DZS CHEMBL4754197 |
4 | C23 H15 Cl N4 O4 | InChI=1S/C23H15ClN4O4/c24 -17-7-3-1-5-14(17)12-27-2 1(30)15-6-2-4-8-18(15)28- 20(25-26-23(27)28)16-11-1 3(22(31)32)9-10-19(16)29/ h1-11,29H,12H2,(H,31,32); AEJITBHMBLVYPB-UHFFFAOYSA-N |
OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C (=O)c5ccccc5n23; c1ccc(c(c1)CN2c3nnc(n3- c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl; c2cc1 C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4 )Cc5c(cccc5)Cl |
3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid |
| 22917 |  DZT CHEMBL4203540 |
1 | C30 H46 O3 | InChI=1S/C30H46O3/c1-5-6- 7-10-15-25(17-18-26-21-28 (31)22-29(32)23(26)2)27-1 6-12-14-24(20-27)13-9-8-1 1-19-30(3,4)33/h12,14,16- 18,20,28-29,31-33H,2,5-11 ,13,15,19,21-22H2,1,3-4H3 /b25-17+,26-18-/t28-,29+/ m1/s1; ISCBFPXNVUJFJI-HSDCXWRNSA-N |
CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2ccc c(CCCCCC(C)(C)O)c2; CCCCCCC(=CC=C1CC(CC( C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O; CCCCCC /C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2c ccc(c2)CCCCCC(C)(C)O; CCCCCC\C(=C/C=C\1C [C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C) (C)O)c2 |
(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol |
| 22918 |  DZU CHEMBL6070853 |
3 | C33 H35 N5 O | InChI=1S/C33H35N5O/c1-25- 12-14-31-30(23-25)35-32(1 5-13-27-8-3-7-26-9-5-16-3 4-33(26)27)38(31)28-10-4- 11-29(24-28)39-22-6-17-37 -20-18-36(2)19-21-37/h3-5 ,7-16,23-24H,6,17-22H2,1- 2H3/b15-13+; KQVBPBWJTADBHJ-FYWRMAATSA-N |
Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4 )C)/C=C/c5cccc6c5nccc6; CN1CCN(CCCOc2ccc c(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc 36)CC1; Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN 4CCN(CC4)C)C=Cc5cccc6c5nccc6; CN1CCN(CCC Oc2cccc(c2)n3c(C=Cc4cccc5cccnc45)nc6cc(C )ccc36)CC1 |
8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline |
| 22919 |  DZV CHEMBL1434615 ZINC000008587875 |
4 | C23 H17 Cl N4 O3 | InChI=1S/C23H17ClN4O3/c1- 31-19-12-6-9-16(20(19)29) 21-25-26-23-27(13-14-7-2- 4-10-17(14)24)22(30)15-8- 3-5-11-18(15)28(21)23/h2- 12,29H,13H2,1H3; MUHNHVCFKYIXPU-UHFFFAOYSA-N |
COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5 ccccc5n23; C(c1c(cccc1)Cl)N2c5n(c3c(C2=O )cccc3)c(c4cccc(c4O)OC)nn5; COc1cccc(c1O )c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl |
4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one |
| 22920 |  DZW CHEMBL4209452 |
1 | C31 H48 O3 | InChI=1S/C31H48O3/c1-5-6- 7-8-11-16-26(18-19-27-22- 29(32)23-30(33)24(27)2)28 -17-13-15-25(21-28)14-10- 9-12-20-31(3,4)34/h13,15, 17-19,21,29-30,32-34H,2,5 -12,14,16,20,22-23H2,1,3- 4H3/b26-18+,27-19-/t29-,3 0+/m1/s1; PPRIVUKJJGEEPY-LAWCRIGYSA-N |
CCCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2) CCCCCC(C)(C)O; CCCCCCCC(=CC=C1C[CH](O)C[ CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2; CCCC CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c 2cccc(CCCCCC(C)(C)O)c2; CCCCCCC/C(=C\C=C /1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CC CCCC(C)(C)O |
(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol |
| 22921 |  DZX CHEMBL4741914 ZINC000230506242 |
1 | C8 H15 N O3 | InChI=1S/C8H15NO3/c10-3-4 -5-1-2-6(9-5)8(12)7(4)11/ h4-12H,1-3H2/t4-,5+,6-,7- ,8+/m0/s1; GQKYZJDPLYFSSX-GWVFRZDISA-N |
C1CC2C(C(C(C1N2)CO)O)O; OC[C@@H]1[C@H](O )[C@H](O)[C@@H]2CC[C@H]1N2; C1C[C@H]2[C@ H]([C@H]([C@H]([C@@H]1N2)CO)O)O; OC[CH]1 [CH](O)[CH](O)[CH]2CC[CH]1N2 |
DEOXY-GALACTO-NOEUROSTEGINE |
| 22922 |  DZY ZINC000000129010 |
4 | C7 H9 N O2 S | InChI=1S/C7H9NO2S/c1-4-6( 3-7(9)10)8-5(2)11-4/h3H2, 1-2H3,(H,9,10); FFPWICPYXBDRHM-UHFFFAOYSA-N |
Cc1c(nc(s1)C)CC(=O)O; Cc1sc(C)c(CC(O)=O) n1; O=C(O)Cc1nc(sc1C)C |
(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid |
| 22923 |  DZZ DB04687 ZINC000016039348 |
1 | C2 H7 O3 P S | InChI=1S/C2H7O3PS/c1-4-6( 3,7)5-2/h1-2H3,(H,3,7); WWJJVKAEQGGYHJ-UHFFFAOYSA-N |
COP(=S)(O)OC; CO[P](O)(=S)OC; S=P(O)(OC) OC |
O,O-DIMETHYL HYDROGEN THIOPHOSPHATE; DIMETHYL THIOPHOSPHATE |
| 22924 |  E ZINC000058632015 |
0 | C30 H28 N5 O9 P | InChI=1S/C30H28N5O9P/c36- 18-9-20(44-19(18)10-43-45 (40,41)42)35-12-33-25-29( 31-11-32-30(25)35)34-24-2 3-16-7-6-14-3-1-2-13-4-5- 15(22(16)21(13)14)8-17(23 )26(37)28(39)27(24)38/h1- 8,11-12,18-20,24,26-28,36 -39H,9-10H2,(H,31,32,34)( H2,40,41,42)/t18-,19+,20+ ,24+,26-,27-,28+/m0/s1; PCKWPNBFFBGKTM-CYWHKOSGSA-N |
O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3 c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O; O[ C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc 3c(N[C@H]4[C@H](O)[C@H](O)[C@@H](O)c5cc6 ccc7cccc8ccc(c45)c6c78)ncnc23; O[CH]1C[C H](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH]4[CH ](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45) c6c78)ncnc23; c1cc2ccc3cc4c(c5c3c2c(c1)c c5)[C@H]([C@@H]([C@@H]([C@H]4O)O)O)Nc6c7 c(ncn6)n(cn7)[C@H]8C[C@@H]([C@H](O8)COP( =O)(O)O)O; c1cc2ccc3cc4c(c5c3c2c(c1)cc5) C(C(C(C4O)O)O)Nc6c7c(ncn6)n(cn7)C8CC(C(O 8)COP(=O)(O)O)O |
N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| 22925 |  E00 CHEMBL1616857 ZINC000001555236 |
0 | C10 H16 N | InChI=1S/C10H16N/c1-11(2, 3)9-10-7-5-4-6-8-10/h4-8H ,9H2,1-3H3/q+1; YOUGRGFIHBUKRS-UHFFFAOYSA-N |
C[N+](C)(C)Cc1ccccc1 | benzyltrimethylammonium |
| 22926 |  E01 |
0 | C15 H25 N | InChI=1S/C15H25N/c16-14-1 -3-15(4-2-14)12-6-10-5-11 (8-12)9-13(15)7-10/h10-14 H,1-9,16H2/t10-,11+,12-,1 3+,14-,15-; VNTMIVFMVGTSHV-RLUXGHLOSA-N |
NC1CCC2(CC1)C3CC4CC(C3)CC2C4; C1CC2(CCC1 N)C3CC4CC(C3)CC2C4; C1(CCC2(CC1)C3CC4CC2 CC(C3)C4)N |
(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine |
| 22927 |  E02 CHEMBL1272187 ZINC000064526986 |
1 | C15 H12 Cl N3 O3 S | InChI=1S/C15H12ClN3O3S/c1 6-11-6-5-10(7-15(11)23(17 ,21)22)14(20)8-19-9-18-12 -3-1-2-4-13(12)19/h1-7,9H ,8H2,(H2,17,21,22); XXDZSNJTAQNIAQ-UHFFFAOYSA-N |
O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)Cn2c3ccccc3 nc2; c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(= O)(=O)N)Cl; N[S](=O)(=O)c1cc(ccc1Cl)C(=O )Cn2cnc3ccccc23 |
5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide |
| 22928 |  E03 ZINC000000056394 |
0 | C11 H11 F N2 O2 | InChI=1S/C11H11FN2O2/c12- 7-1-2-8-6(3-9(13)11(15)16 )5-14-10(8)4-7/h1-2,4-5,9 ,14H,3,13H2,(H,15,16)/t9- /m1/s1; YMEXGEAJNZRQEH-SECBINFHSA-N |
c1cc2c(cc1F)[nH]cc2C[C@H](C(=O)O)N; N[C@ H](Cc1c[nH]c2cc(F)ccc12)C(O)=O; c1cc2c(c c1F)[nH]cc2CC(C(=O)O)N; N[CH](Cc1c[nH]c2 cc(F)ccc12)C(O)=O |
6-FLUORO-D-TRYPTOPHAN; (2R)-2-azanyl-3-(6-fluoranyl-1H-indol-3-yl)propanoic acid |
| 22929 |  E04 CHEMBL521703 DB07700 ZINC000016051746 |
1 | C25 H33 N O3 | InChI=1S/C25H33NO3/c1-23( 2)12-13-25(29-22(23)28)11 -9-20-19-7-4-15-14-16(21( 26)27)5-6-17(15)18(19)8-1 0-24(20,25)3/h5-6,14,18-2 0H,4,7-13H2,1-3H3,(H2,26, 27)/t18-,19-,20+,24+,25-/ m1/s1; YVAJWBACBRSVPR-NDUHRLLKSA-N |
CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@ H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C; O=C(N) c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C )(C)CC4)C; CC1(C)CC[C@@]2(CC[C@H]3[C@@H] 4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O ; CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(= O)N)C)OC1=O)C; CC1(C)CC[C]2(CC[CH]3[CH]4 CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O |
3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN |
| 22930 |  E05 CHEMBL4202828 |
1 | C26 H38 O3 | InChI=1S/C26H38O3/c1-5-21 (13-14-22-17-24(27)18-25( 28)19(22)2)23-12-9-11-20( 16-23)10-7-6-8-15-26(3,4) 29/h9,11-14,16,24-25,27-2 9H,2,5-8,10,15,17-18H2,1, 3-4H3/b21-13+,22-14-/t24- ,25+/m1/s1; BQVXPWDQMUNMLU-FIKMVKLPSA-N |
CC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c 2cccc(c2)CCCCCC(C)(C)O; CCC(=CC=C1CC(CC( C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O; CCC(=C C=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C )(C)O)c2; CC\C(=C/C=C\1C[C@@H](O)C[C@H]( O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2 |
(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol |
| 22931 |  E06 ZINC000199226796 |
2 | C9 H11 B F2 N O4 | InChI=1S/C9H11BF2NO4/c1-5 (10(15,16)17)13-9(14)8-6( 11)3-2-4-7(8)12/h2-5,15-1 7H,1H3,(H,13,14)/q-1/t5-/ m0/s1; QINJDAAOPMYOAS-YFKPBYRVSA-N |
C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; [B -](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O; [B-]( [C@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O; C[C@ H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O |
[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron |
| 22932 |  E07 ZINC000198343719 |
1 | C16 H19 B N O4 | InChI=1S/C16H19BNO4/c1-12 (17(20,21)22)18-16(19)15- 10-6-5-9-14(15)11-13-7-3- 2-4-8-13/h2-10,12,20-22H, 11H2,1H3,(H,18,19)/q-1/t1 2-/m1/s1; KXUAFLYMMJHXHZ-GFCCVEGCSA-N |
B([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O )O; B(C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O) O; C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B](O)( O)O; C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B] (O)(O)O |
TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMINO]ETHYL]BORON |
| 22933 |  E08 ZINC000199226817 |
1 | C12 H19 B N O4 | InChI=1S/C12H19BNO4/c1-8( 2)10-6-4-5-7-11(10)12(15) 14-9(3)13(16,17)18/h4-9,1 6-18H,1-3H3,(H,14,15)/q-1 /t9-/m1/s1; CJMFKPWAEYBDEM-SECBINFHSA-N |
CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O; C C(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O; [ B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O; [B- ]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O |
TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON |
| 22934 |  E09 DB02395 ZINC000005783546 |
8 | C15 H18 N2 O4 | InChI=1S/C15H18N2O4/c1-16 -10(3-2-6-18)9(8-19)13-14 (16)12(20)7-11(15(13)21)1 7-4-5-17/h7,18-19H,2-6,8H 2,1H3; JCCDRCRHGKFTQS-UHFFFAOYSA-N |
O=C2c1n(c(c(c1C(=O)C(=C2)N3CC3)CO)CCCO)C ; Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO ; Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3C C3 |
3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL |
| 22935 |  E0A CHEMBL3780901 ZINC000263620624 |
1 | C17 H20 N2 O3 S | InChI=1S/C17H20N2O3S/c1-3 -5-11-23(21,22)18-14-9-10 -15-16-12(14)7-6-8-13(16) 17(20)19(15)4-2/h6-10,18H ,3-5,11H2,1-2H3; JUHZCNLGDKZRME-UHFFFAOYSA-N |
CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c 23; CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2 CC; CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC) (=O)=O |
N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide |
| 22936 |  E0B CHEMBL3234253 ZINC000169308100 |
1 | C21 H25 N3 O4 S | InChI=1S/C21H25N3O4S/c1-3 -24-18-7-8-19(16-5-4-6-17 (20(16)18)21(24)26)29(27, 28)22-13-15-9-11-23(12-10 -15)14(2)25/h4-8,15,22H,3 ,9-13H2,1-2H3; DRBVUHJDRZINML-UHFFFAOYSA-N |
C1C(CCN(C1)C(=O)C)CNS(=O)(c3ccc2N(C(c4c2 c3ccc4)=O)CC)=O; CCN1c2ccc(c3c2c(ccc3)C1 =O)S(=O)(=O)NCC4CCN(CC4)C(=O)C; CCN1C(=O )c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4 )C(C)=O |
N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide |
| 22937 |  E0C CHEMBL3780429 ZINC000263620621 |
1 | C20 H17 Br N2 O4 S | InChI=1S/C20H17BrN2O4S/c1 -3-23-16-9-8-15(13-5-4-6- 14(19(13)16)20(23)24)22-2 8(25,26)18-11-12(21)7-10- 17(18)27-2/h4-11,22H,3H2, 1-2H3; JTOXINSTQFVILZ-UHFFFAOYSA-N |
CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc (ccc4OC)Br; CCN2C(=O)c1c3c(ccc1)c(ccc23) NS(=O)(=O)c4cc(Br)ccc4OC; CCN1C(=O)c2ccc c3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23 |
5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide |
| 22938 |  E0D CHEMBL4161161 ZINC000036365331 |
1 | C18 H20 N2 O4 | InChI=1S/C18H20N2O4/c1-12 (21)15-10-20(16-7-3-2-6-1 4(15)16)11-17(22)19-8-4-5 -13(9-19)18(23)24/h2-3,6- 7,10,13H,4-5,8-9,11H2,1H3 ,(H,23,24)/t13-/m0/s1; ZYTILVPFRSHVDL-ZDUSSCGKSA-N |
CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3c cccc13; CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC C(C3)C(=O)O; CC(=O)c1cn(CC(=O)N2CCC[C@@H ](C2)C(O)=O)c3ccccc13; CC(=O)c1cn(c2c1cc cc2)CC(=O)N3CCC[C@@H](C3)C(=O)O |
(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid |
| 22939 |  E0E CHEMBL4202601 |
1 | C27 H40 O3 | InChI=1S/C27H40O3/c1-5-10 -22(14-15-23-18-25(28)19- 26(29)20(23)2)24-13-9-12- 21(17-24)11-7-6-8-16-27(3 ,4)30/h9,12-15,17,25-26,2 8-30H,2,5-8,10-11,16,18-1 9H2,1,3-4H3/b22-14+,23-15 -/t25-,26+/m1/s1; BFVRWKHYESORKD-HAQBNOSQSA-N |
CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(C CCCCC(C)(C)O)c2; CCC/C(=C\C=C/1\C[C@H](C [C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O ; CCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CC CCCC(C)(C)O; CCC\C(=C/C=C\1C[C@@H](O)C[C @H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2 |
(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol |
| 22940 |  E0F ZINC000036390838 |
1 | C24 H27 N3 O2 | InChI=1S/C24H27N3O2/c1-27 (19-11-3-2-4-12-19)16-18- 10-6-8-14-22(18)26-24(29) 20-15-17-9-5-7-13-21(17)2 5-23(20)28/h5-10,13-15,19 H,2-4,11-12,16H2,1H3,(H,2 5,28)(H,26,29); HXOAPOMHVOADBB-UHFFFAOYSA-N |
CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CC CCC4 |
~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-1~{H}-quinoline-3-carboxamide; N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide |
| 22941 |  E0G CHEMBL560895 DB17055 ZINC000102249129 |
5 | C23 H27 F3 N4 O3 | InChI=1S/C23H27F3N4O3/c1- 22(2)10-17-19(18(32)11-22 )20(23(24,25)26)29-30(17) 13-5-8-15(21(27)33)16(9-1 3)28-12-3-6-14(31)7-4-12/ h5,8-9,12,14,28,31H,3-4,6 -7,10-11H2,1-2H3,(H2,27,3 3)/t12-,14-; ZFVRYNYOPQZKDG-MQMHXKEQSA-N |
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C (N)=O)c(N[C@@H]4CC[C@@H](O)CC4)c3; CC1(C )CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O )c(N[CH]4CC[CH](O)CC4)c3; CC1(Cc2c(c(nn2 c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F) C(=O)C1)C |
4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide |
| 22942 |  E0H CHEMBL4125811 ZINC000000156744 |
2 | C11 H6 Cl2 O3 | InChI=1S/C11H6Cl2O3/c12-7 -2-1-6(5-8(7)13)9-3-4-10( 16-9)11(14)15/h1-5H,(H,14 ,15); GNXLBNMHCYYSPU-UHFFFAOYSA-N |
OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2; c1cc(c( cc1c2ccc(o2)C(=O)O)Cl)Cl |
5-(3,4-dichlorophenyl)furan-2-carboxylic acid |
| 22943 |  E0J |
4 | C14 H15 N O2 | InChI=1S/C14H15NO2/c1-11- 9-13(16-2)6-7-14(11)17-10 -12-5-3-4-8-15-12/h3-9H,1 0H2,1-2H3; IJQMLIQZWDSRCW-UHFFFAOYSA-N |
c1(ccc(c(C)c1)OCc2ccccn2)OC; COc1ccc(OCc 2ccccn2)c(C)c1; Cc1cc(ccc1OCc2ccccn2)OC |
2-[(4-methoxy-2-methylphenoxy)methyl]pyridine |
| 22944 |  E0K CHEMBL4175060 |
1 | C17 H18 N2 O3 | InChI=1S/C17H18N2O3/c1-9- 16(10(2)22-19-9)12-5-6-13 -14(8-12)21-15(17(20)18-1 3)7-11-3-4-11/h5-6,8,11,1 5H,3-4,7H2,1-2H3,(H,18,20 )/t15-/m1/s1; CMSYOXFBNZPEJB-OAHLLOKOSA-N |
Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2 ; Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N 3)CC4CC4; Cc1onc(C)c1c2ccc3NC(=O)[C@@H]( CC4CC4)Oc3c2; Cc1c(c(on1)C)c2ccc3c(c2)OC (C(=O)N3)CC4CC4 |
(2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one |
| 22945 |  E0L |
1 | C18 H15 N3 O4 | InChI=1S/C18H15N3O4/c1-19 -14-7-3-4-10-9-13(17(23)2 1-15(10)14)16(22)20-12-6- 2-5-11(8-12)18(24)25/h2-9 ,19H,1H3,(H,20,22)(H,21,2 3)(H,24,25); YSERSASIIDQYQM-UHFFFAOYSA-N |
CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C (=O)O; CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O) =O)C(=O)Nc12 |
3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid; 3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid |
| 22946 |  E0M CHEMBL153809 ZINC000027636103 |
1 | C16 H14 N6 O2 | InChI=1S/C16H14N6O2/c1-7( 2)8-3-4-12-9(5-8)13(23)10 -6-11(15-19-21-22-20-15)1 4(17)18-16(10)24-12/h3-7H ,1-2H3,(H2,17,18)(H,19,20 ,21,22); YHCFWEQYIPEHCK-UHFFFAOYSA-N |
CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N) =O)c4; CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1 )c4[nH]nnn4; CC(C)c1ccc2c(c1)C(=O)c3cc(c (nc3O2)N)c4[nH]nnn4 |
2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one |
| 22947 |  E0N |
1 | C18 H23 Cl N2 O3 | InChI=1S/C18H23ClN2O3/c1- 21-14-8-7-13(19)9-12(14)1 0-15(21)17(22)20-16(18(23 )24)11-5-3-2-4-6-11/h7-9, 11,15-16H,2-6,10H2,1H3,(H ,20,22)(H,23,24)/t15-,16- /m1/s1; CURRXVCCZQBGQB-HZPDHXFCSA-N |
CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CC CCC3)C(O)=O; CN1c2ccc(cc2CC1C(=O)NC(C3CC CCC3)C(=O)O)Cl; CN1[CH](Cc2cc(Cl)ccc12)C (=O)N[CH](C3CCCCC3)C(O)=O; CN1c2ccc(cc2C [C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl |
(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid |
| 22948 |  E0O CHEMBL683 ZINC000000001187 |
5 | C10 H11 Cl O3 | InChI=1S/C10H11ClO3/c1-10 (2,9(12)13)14-8-5-3-7(11) 4-6-8/h3-6H,1-2H3,(H,12,1 3); TXCGAZHTZHNUAI-UHFFFAOYSA-N |
CC(C)(C(=O)O)Oc1ccc(cc1)Cl; CC(C)(Oc1ccc (Cl)cc1)C(O)=O |
2-(4-chloranylphenoxy)-2-methyl-propanoic acid |
| 22949 |  E0P CHEMBL5981829 ZINC000038339121 |
1 | C18 H18 N2 O4 | InChI=1S/C18H18N2O4/c1-4- 23-18(22)13-8-12-15(21)11 -7-10(9(2)3)5-6-14(11)24- 17(12)20-16(13)19/h5-9H,4 H2,1-3H3,(H2,19,20); PFDJAEKKGJFCNL-UHFFFAOYSA-N |
CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C ; CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N) =O; CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C (C)C |
ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate |
| 22950 |  E0Q CHEMBL4750377 ZINC000009134530 |
2 | C12 H12 Cl N O4 | InChI=1S/C12H12ClNO4/c1-6 -3-8-12(7(2)11(6)13)14(4- 10(16)17)9(15)5-18-8/h3H, 4-5H2,1-2H3,(H,16,17); SUZXIGFIHWADFB-UHFFFAOYSA-N |
Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl; Cc1cc 2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O |
2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid |
| 22951 |  E0R CHEMBL4776589 |
1 | C18 H15 N3 O4 | InChI=1S/C18H15N3O4/c1-19 -14-4-2-3-11-9-13(17(23)2 1-15(11)14)16(22)20-12-7- 5-10(6-8-12)18(24)25/h2-9 ,19H,1H3,(H,20,22)(H,21,2 3)(H,24,25); VUXYPRAXFABKBH-UHFFFAOYSA-N |
CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O )Nc12; CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cc c(cc3)C(=O)O |
4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid; 4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid |
| 22952 |  E0S CHEMBL5838214 |
1 | C17 H15 N7 O3 | InChI=1S/C17H15N7O3/c1-7( 2)8-3-4-12-9(5-8)13(25)10 -6-11(14(18)19-16(10)27-1 2)15(26)20-17-21-23-24-22 -17/h3-7H,1-2H3,(H2,18,19 )(H2,20,21,22,23,24,26); JDIHMNISRGRMDY-UHFFFAOYSA-N |
CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3 )=O)N)=O)c4; CC(C)c1ccc2c(c1)C(=O)c3cc(c (nc3O2)N)C(=O)Nc4[nH]nnn4; CC(C)c1ccc2Oc 3nc(N)c(cc3C(=O)c2c1)C(=O)Nc4[nH]nnn4 |
2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide |
| 22953 |  E0T ZINC000000157395 |
2 | C11 H6 Cl2 O3 | InChI=1S/C11H6Cl2O3/c12-7 -3-1-2-6(10(7)13)8-4-5-9( 16-8)11(14)15/h1-5H,(H,14 ,15); BSMKDXIJGSTBNT-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O; OC(=O )c1oc(cc1)c2cccc(Cl)c2Cl |
5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid |
| 22954 |  E0U |
1 | C19 H17 N3 O4 | InChI=1S/C19H17N3O4/c1-20 -15-7-3-5-12-10-14(19(26) 22-17(12)15)18(25)21-13-6 -2-4-11(8-13)9-16(23)24/h 2-8,10,20H,9H2,1H3,(H,21, 25)(H,22,26)(H,23,24); VHWOBNPFSRUEHM-UHFFFAOYSA-N |
CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(= O)Nc12; CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3c ccc(c3)CC(=O)O |
2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid; (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid |
| 22955 |  E0V |
3 | C21 H27 N7 O6 S | InChI=1S/C21H27N7O6S/c1-2 2-10-4-3-9-11-16(35-18(9) 24-10)17(26-21(23-2)25-11 )27-5-7-28(8-6-27)19-14(3 1)12(29)13(30)15(34-19)20 (32)33/h3-4,12-15,19,29-3 1H,5-8H2,1-2H3,(H,22,24)( H,32,33)(H,23,25,26)/t12- ,13-,14+,15-,19+/m0/s1; FTTVFXSMHOJZPZ-KVMGVCFTSA-N |
CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH] 5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1; C Nc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H ]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)= O)n1; CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C 5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1; C5(O)C(C (C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC) n4)OC5C(=O)O)O)O; CNc1ccc2c3c(c(nc(n3)NC )N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@ H](O5)C(=O)O)O)O)O)sc2n1 |
4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine |
| 22956 |  E0X CHEMBL2143592 ZINC000043206812 |
1 | C23 H15 Cl F2 N4 O3 | InChI=1S/C23H15ClF2N4O3/c 24-20-19(7-8-29-22(20)27) 33-18-6-5-14(9-17(18)26)3 0-23(32)16-11-28-10-15(21 (16)31)12-1-3-13(25)4-2-1 2/h1-11H,(H2,27,29)(H,28, 31)(H,30,32); PDYXPCKITKHFOZ-UHFFFAOYSA-N |
Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc (F)cc4)cc2F)c1Cl; c1cc(ccc1C2=CNC=C(C2=O )C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F |
~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide |
| 22957 |  E0Y |
2 | C15 H27 N3 O4 S | InChI=1S/C15H27N3O4S/c1-8 (20)11(7-19)12-5-13(14(17 -12)15(21)22)23-10-3-4-18 (6-10)9(2)16/h8,10-14,16- 17,19-20H,3-7H2,1-2H3,(H, 21,22)/b16-9+/t8-,10-,11- ,12-,13+,14+/m1/s1; BSDSVSWWQWOWPI-SXFXLBHASA-N |
C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2) C(C)=N)[CH](N1)C(O)=O; C[C@@H](O)[C@@H]( CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C @H](N1)C(O)=O; O=C(O)C1C(CC(N1)C(C(O)C)C O)SC2CN(CC2)/C(=N)C; CC(C(CO)C1CC(C(N1)C (=O)O)SC2CCN(C2)C(=N)C)O; [H]/N=C(\C)/N1 CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO )[C@@H](C)O |
(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline |
| 22958 |  E0Z |
2 | C27 H25 Cl N6 O3 | InChI=1S/C27H25ClN6O3/c1- 37-25-12-17(6-9-24(25)35) 15-30-26(36)14-19-16-34(3 3-32-19)11-10-29-27-20-4- 2-3-5-22(20)31-23-13-18(2 8)7-8-21(23)27/h2-9,12-13 ,16,35H,10-11,14-15H2,1H3 ,(H,29,31)(H,30,36); UQMOCUNKULLJES-UHFFFAOYSA-N |
COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCNc3c4ccc cc4nc5c3ccc(c5)Cl; COc1cc(CNC(=O)Cc2cn(C CNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O |
2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide |
| 22959 |  E10 CHEMBL483090 ZINC000003870441 |
1 | C28 H42 N4 O2 | InChI=1S/C28H42N4O2/c33-2 7-17-15-21-23(11-9-13-25( 21)31-27)29-19-7-5-3-1-2- 4-6-8-20-30-24-12-10-14-2 6-22(24)16-18-28(34)32-26 /h15-18,23-24,29-30H,1-14 ,19-20H2,(H,31,33)(H,32,3 4)/t23-,24-/m0/s1; CKFAWHBPSZAYLS-ZEQRLZLVSA-N |
O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNC4C3=C(N C(=O)C=C3)CCC4; C1CC(C2=C(C1)NC(=O)C=C2) NCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4; O=C1NC 2=C(C=C1)[CH](CCC2)NCCCCCCCCCCN[CH]3CCCC 4=C3C=CC(=O)N4; O=C1NC2=C(C=C1)[C@H](CCC 2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4; C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCC N[C@H]3CCCC4=C3C=CC(=O)N4 |
(S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE |
| 22960 |  E11 CHEMBL1232432 ZINC000058631426 |
7 | C27 H38 N6 O2 | InChI=1S/C27H38N6O2/c1-32 (2)14-8-13-28-27-30-23-18 -25(35-4)24(34-3)17-22(23 )26(31-27)29-21-11-15-33( 16-12-21)19-20-9-6-5-7-10 -20/h5-7,9-10,17-18,21H,8 ,11-16,19H2,1-4H3,(H2,28, 29,30,31); YYFDMPHIONBOKZ-UHFFFAOYSA-N |
CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc 4ccccc4)OC)OC; O(c4cc1c(nc(nc1NC3CCN(Cc2 ccccc2)CC3)NCCCN(C)C)cc4OC)C; COc1cc2nc( NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1O C |
N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine |
| 22961 |  E12 CHEMBL519154 ZINC000003870445 |
1 | C30 H46 N4 O2 | InChI=1S/C30H46N4O2/c35-2 9-19-17-23-25(13-11-15-27 (23)33-29)31-21-9-7-5-3-1 -2-4-6-8-10-22-32-26-14-1 2-16-28-24(26)18-20-30(36 )34-28/h17-20,25-26,31-32 H,1-16,21-22H2,(H,33,35)( H,34,36)/t25-,26-/m0/s1; VFFGYPZORQBRNM-UIOOFZCWSA-N |
O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCCCN[ CH]3CCCC4=C3C=CC(=O)N4; O=C1C=CC2=C(N1)C CCC2NCCCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4 ; O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCC CN[C@H]3CCCC4=C3C=CC(=O)N4; C1CC(C2=C(C1 )NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC (=O)N4; C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCC CCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4 |
(S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE |
| 22962 |  E13 CHEMBL1232433 ZINC000058626725 |
12 | C37 H53 N5 O7 S | InChI=1S/C37H53N5O7S/c1-3 5(2,3)21-38-32(46)29-37(7 ,8)50-22-42(29)33(47)27(4 3)25(20-23-16-12-10-13-17 -23)39-31(45)28(36(4,5)6) 41-30(44)26(40-34(48)49-9 )24-18-14-11-15-19-24/h10 -19,25-29,43H,20-22H2,1-9 H3,(H,38,46)(H,39,45)(H,4 0,48)(H,41,44)/t25-,26-,2 7-,28+,29+/m0/s1; BNMOFZILPSBXGG-OTJWULCMSA-N |
CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C (C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O )NCC(C)(C)C)C; COC(=O)N[C@H](C(=O)N[C@H] (C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2C SC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c 3ccccc3; COC(=O)N[CH](C(=O)N[CH](C(=O)N[ CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH ]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3; CC1 ([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2) NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc 3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C; O=C(NCC( C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1 ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3( C)C |
N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide; KNI-10562 |
| 22963 |  E14 CHEMBL499979 ZINC000042805054 |
2 | C34 H49 N5 O5 S | InChI=1S/C34H49N5O5S/c1-2 1(2)19-36-31(43)28-34(6,7 )45-20-39(28)32(44)26(40) 24(18-22-14-10-8-11-15-22 )37-30(42)27(33(3,4)5)38- 29(41)25(35)23-16-12-9-13 -17-23/h8-17,21,24-28,40H ,18-20,35H2,1-7H3,(H,36,4 3)(H,37,42)(H,38,41)/t24- ,25-,26-,27+,28+/m0/s1; GKUGZHJDSRCEKG-APNLASKRSA-N |
CC(C)CNC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)N C(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C) C; CC(C)CNC(=O)[C@@H]1C(SCN1C(=O)[C@H]([ C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(= O)[C@H](c3ccccc3)N)O)(C)C; CC(C)CNC(=O)[ C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2c cccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3cccc c3)C(C)(C)C; O=C(NCC(C)C)C3N(C(=O)C(O)C( NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2c cccc2)CSC3(C)C; CC(C)CNC(=O)[CH]1N(CSC1( C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH ](NC(=O)[CH](N)c3ccccc3)C(C)(C)C |
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide; KNI-10673 |
| 22964 |  E15 ZINC000049898655 |
2 | C35 H51 N5 O5 S | InChI=1S/C35H51N5O5S/c1-2 1(2)22(3)37-32(44)29-35(7 ,8)46-20-40(29)33(45)27(4 1)25(19-23-15-11-9-12-16- 23)38-31(43)28(34(4,5)6)3 9-30(42)26(36)24-17-13-10 -14-18-24/h9-18,21-22,25- 29,41H,19-20,36H2,1-8H3,( H,37,44)(H,38,43)(H,39,42 )/t22-,25+,26+,27+,28-,29 -/m1/s1; XTWLQNQBRIPIED-OBXVIOLMSA-N |
C[C@H](C(C)C)NC(=O)[C@@H]1C(SCN1C(=O)[C@ H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C) NC(=O)[C@H](c3ccccc3)N)O)(C)C; O=C(NC(C) C(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1c cccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C; CC( C)[CH](C)NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH] (O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH]( N)c3ccccc3)C(C)(C)C; CC(C)C(C)NC(=O)C1C( SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C) NC(=O)C(c3ccccc3)N)O)(C)C; CC(C)[C@@H](C )NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C @H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]( N)c3ccccc3)C(C)(C)C |
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide; KNI-10681 |
| 22965 |  E16 ZINC000049899438 |
2 | C36 H53 N5 O5 S | InChI=1S/C36H53N5O5S/c1-2 2(34(2,3)4)38-32(45)29-36 (8,9)47-21-41(29)33(46)27 (42)25(20-23-16-12-10-13- 17-23)39-31(44)28(35(5,6) 7)40-30(43)26(37)24-18-14 -11-15-19-24/h10-19,22,25 -29,42H,20-21,37H2,1-9H3, (H,38,45)(H,39,44)(H,40,4 3)/t22-,25+,26+,27+,28-,2 9-/m1/s1; RPTQNDJJLCIOJR-OBXVIOLMSA-N |
C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O) [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C )C)NC(=O)[C@H](c3ccccc3)N)O)(C)C; C[CH]( NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](C c2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc 3)C(C)(C)C)C(C)(C)C; C[C@@H](NC(=O)[C@H] 1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc 2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C (C)(C)C)C(C)(C)C; O=C(NC(C)C(C)(C)C)C3N( C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C( C)(C)C)Cc2ccccc2)CSC3(C)C; CC(C(C)(C)C)N C(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C( C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C |
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide; KNI-10683 |
| 22966 |  E17 ZINC000098208816 |
2 | C42 H62 N6 O7 S | InChI=1S/C42H62N6O7S/c1-2 7(40(2,3)4)43-38(53)35-42 (8,9)56-26-48(35)39(54)33 (50)30(24-28-16-12-10-13- 17-28)44-37(52)34(41(5,6) 7)46-36(51)32(29-18-14-11 -15-19-29)45-31(49)25-47- 20-22-55-23-21-47/h10-19, 27,30,32-35,50H,20-26H2,1 -9H3,(H,43,53)(H,44,52)(H ,45,49)(H,46,51)/t27-,30+ ,32+,33+,34-,35-/m1/s1; SJJQJWGUMHGALA-UOFFPLLDSA-N |
C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O) [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C )C)NC(=O)[C@H](c3ccccc3)NC(=O)CN4CCOCC4) O)(C)C; C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C (=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H ](NC(=O)[C@@H](NC(=O)CN3CCOCC3)c4ccccc4) C(C)(C)C)C(C)(C)C; C[CH](NC(=O)[CH]1N(CS C1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O) [CH](NC(=O)[CH](NC(=O)CN3CCOCC3)c4ccccc4 )C(C)(C)C)C(C)(C)C; CC(C(C)(C)C)NC(=O)C1 C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C) C)NC(=O)C(c3ccccc3)NC(=O)CN4CCOCC4)O)(C) C; O=C(NC(C)C(C)(C)C)C4N(C(=O)C(O)C(NC(= O)C(NC(=O)C(c1ccccc1)NC(=O)CN2CCOCC2)C(C )(C)C)Cc3ccccc3)CSC4(C)C |
N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide; KNI-10729 |
| 22967 |  E18 ZINC000058649997 |
1 | C12 H18 N2 O4 S2 | InChI=1S/C12H18N2O4S2/c1- 14(2)8-9-19-12(13-18-20(1 5,16)17)10-11-6-4-3-5-7-1 1/h3-7H,8-10H2,1-2H3,(H,1 5,16,17)/b13-12-; AJWBDCAFLSUABV-SEYXRHQNSA-N |
CN(C)CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1; O= S(=O)(O)O\N=C(/SCCN(C)C)Cc1ccccc1; CN(C) CCSC(=NOS(=O)(=O)O)Cc1ccccc1; CN(C)CCSC( Cc1ccccc1)=NO[S](O)(=O)=O; CN(C)CCS\C(Cc 1ccccc1)=N/O[S](O)(=O)=O |
2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE |
| 22968 |  E1B CHEMBL1682283 ZINC000043195792 |
1 | C20 H12 N4 O2 | InChI=1S/C20H12N4O2/c1-2- 12-4-3-5-14(8-12)23-19-18 -16(10-21-11-22-18)15-7-6 -13(20(25)26)9-17(15)24-1 9/h1,3-11H,(H,23,24)(H,25 ,26); HJGFPNFAFSFDNN-UHFFFAOYSA-N |
OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncn cc24; O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc( C#C)ccc4; C#Cc1cccc(c1)Nc2c3c(cncn3)c4cc c(cc4n2)C(=O)O |
5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid |
| 22969 |  E1C CHEMBL5412338 |
4 | C10 H16 N2 O4 S | InChI=1S/C10H16N2O4S/c1-4 -6-8(10(13)14)9(17(11,15) 16)7(5-2)12(6)3/h4-5H2,1- 3H3,(H,13,14)(H2,11,15,16 ); XSESKJZGUOEQOI-UHFFFAOYSA-N |
CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O; CC c1c(c(c(n1C)CC)S(=O)(=O)N)C(=O)O |
2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid |
| 22970 |  E1D |
2 | C15 H15 F2 N5 O2 | InChI=1S/C15H15F2N5O2/c1- 7-14(24)22(3)11-6-18-15(2 0-13(11)21(7)2)19-8-4-9(1 6)12(23)10(17)5-8/h4-7,23 H,1-3H3,(H,18,19,20)/t7-/ m1/s1; GSJOYFAUMSHIJL-SSDOTTSWSA-N |
C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N( C)C1=O; C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3c c(c(c(c3)F)O)F)C; C[C@H]1N(C)c2nc(Nc3cc( F)c(O)c(F)c3)ncc2N(C)C1=O; c13N(C(=O)C(C )N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C; CC1C (=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C |
(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one |
| 22971 |  E1E CHEMBL2443204 ZINC000095921108 |
3 | C14 H14 Cl N3 O3 S2 | InChI=1S/C14H14ClN3O3S2/c 1-8-5-9(2)18-14(17-8)22-7 -12(19)10-3-4-13(11(15)6- 10)23(16,20)21/h3-6H,7H2, 1-2H3,(H2,16,20,21); XWPREILQIYDJMT-UHFFFAOYSA-N |
Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(= O)=O)n1; Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)C l)S(=O)(=O)N)C; O=S(=O)(N)c2ccc(C(=O)CSc 1nc(cc(n1)C)C)cc2Cl |
2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide |
| 22972 |  E1F CHEMBL2443188 ZINC000095920929 |
8 | C12 H10 Cl N3 O3 S2 | InChI=1S/C12H10ClN3O3S2/c 13-9-6-8(2-3-11(9)21(14,1 8)19)10(17)7-20-12-15-4-1 -5-16-12/h1-6H,7H2,(H2,14 ,18,19); ZQEDEEFNLDNUEW-UHFFFAOYSA-N |
c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O) N; O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl ; N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn 2 |
2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide |
| 22973 |  E1G CHEMBL2443189 ZINC000095920725 |
3 | C12 H11 N3 O3 S2 | InChI=1S/C12H11N3O3S2/c13 -20(17,18)10-4-1-3-9(7-10 )11(16)8-19-12-14-5-2-6-1 5-12/h1-7H,8H2,(H2,13,17, 18); BWAZRCOFUQSGBG-UHFFFAOYSA-N |
O=S(=O)(N)c2cccc(C(=O)CSc1ncccn1)c2; N[S ](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2; c1cc (cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2 |
3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide |
| 22974 |  E1H |
0 | C2 H5 N | InChI=1S/C2H5N/c1-2-3/h2- 3H,1H3/b3-2-; MPAYEWNVIPXRDP-IHWYPQMZSA-N |
[H]N=CC; [N@H]=CC; [H]/N=C\C; CC=N | ETHANIMINE |
| 22975 |  E1I |
16 | C30 H28 Cl N9 O4 | InChI=1S/C30H28ClN9O4/c1- 17-8-18(9-19(11-32)27(17) 42)21-15-40(29-26(21)30(4 3)38(3)28(36-29)20-12-34- 37(2)14-20)16-25(41)35-23 -10-24(33-13-22(23)31)39- 4-6-44-7-5-39/h8-10,12-15 ,42H,4-7,16H2,1-3H3,(H,33 ,35,41); DZAOOXDSLZEBAB-UHFFFAOYSA-N |
Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5C COCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C; Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3) c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6 ; N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2 Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c1 2 |
N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide |
| 22976 |  E1J |
5 | C21 H30 N6 O3 | InChI=1S/C21H30N6O3/c1-3- 19(28)23-8-6-9-24-20-15-1 3-17(29-2)18(30-12-7-22)1 4-16(15)25-21(26-20)27-10 -4-5-11-27/h3,13-14H,1,4- 12,22H2,2H3,(H,23,28)(H,2 4,25,26); WNUZMICKSFVTAC-UHFFFAOYSA-N |
COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3C CCC3; c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H ]=C)=O)nc(n2)N3CCCC3; COc1cc2c(cc1OCCN)n c(nc2NCCCNC(=O)C=C)N3CCCC3 |
N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide |
| 22977 |  E1K |
6 | C14 H16 Cl N2 | InChI=1S/C14H15ClN2/c1-17 -12-5-3-2-4-10(12)14(16)1 1-7-6-9(15)8-13(11)17/h6- 8,16H,2-5H2,1H3/p+1; NNLSQYGKFPZYHI-UHFFFAOYSA-O |
C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl; C[n+]1c 2CCCCc2c(N)c3ccc(Cl)cc13 |
6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine |
| 22978 |  E1L |
1 | C19 H16 F3 N3 O S | InChI=1S/C19H16F3N3OS/c20 -19(21,22)26-13-7-5-12(6- 8-13)23-18(27)25-10-9-15- 14-3-1-2-4-16(14)24-17(15 )11-25/h1-8,24H,9-11H2,(H ,23,27); CIBLQSZGHJTWDN-UHFFFAOYSA-N |
FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4cc ccc34)cc1; c1ccc2c(c1)c3c([nH]2)CN(CC3)C (=S)Nc4ccc(cc4)OC(F)(F)F |
N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide |
| 22979 |  E1M CHEMBL5070042 |
2 | C23 H20 Cl2 N2 O3 | InChI=1S/C23H20Cl2N2O3/c1 -12(21-17(24)6-7-18(26)23 (21)25)30-15-5-8-19-16(10 -15)22(13-2-3-13)14(11-27 -19)4-9-20(28)29/h4-13H,2 -3,26H2,1H3,(H,28,29)/b9- 4+/t12-/m0/s1; XJXAZWMUTUJRMD-KFRNIWOLSA-N |
c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC( O)=O)c(c(ccc4Cl)N)Cl; C[C@@H](c1c(ccc(c1 Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)/C=C/C(=O)O) C4CC4; CC(c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2) c(c(cn3)C=CC(=O)O)C4CC4; C[CH](Oc1ccc2nc c(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4 Cl; C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC 3)c2c1)c4c(Cl)ccc(N)c4Cl |
(2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid |
| 22980 |  E1N |
2 | C19 H22 Cl N2 | InChI=1S/C19H21ClN2/c1-3- 11-6-12-8-13(7-11)18-17(9 -12)22(2)16-10-14(20)4-5- 15(16)19(18)21/h4-6,10,12 -13,21H,3,7-9H2,1-2H3/p+1 /t12-,13+/m0/s1; UDYIKCNLONGUCX-QWHCGFSZSA-O |
CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N )[C@@H](C2)C1; CCC1=C[CH]2C[CH](C1)c3c(N )c4ccc(Cl)cc4[n+](C)c3C2; CCC1=C[C@H]2C[ C@@H](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2; CCC1=CC2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N)C(C2 )C1 |
12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium |
| 22981 |  E1O |
4 | C11 H15 N2 O7 P S | InChI=1S/C11H15N2O7PS/c1- 6-10(14)8(3-13-9(5-22)11( 15)16)7(2-12-6)4-20-21(17 ,18)19/h2-3,9,14,22H,4-5H 2,1H3,(H,15,16)(H2,17,18, 19)/b13-3+/t9-/m0/s1; NUTWYOJHALJXFM-BIMOUXMDSA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CS)C(O) =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N /[C@@H](CS)C(=O)O)O; Cc1ncc(CO[P](O)(O)= O)c(C=N[CH](CS)C(O)=O)c1O |
(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid |
| 22982 |  E1P DB02419 ZINC000002149356 |
1 | C9 H15 N O3 | InChI=1S/C9H15NO3/c1-2-13 -9(12)8(11)10-6-4-3-5-7-1 0/h2-7H2,1H3; ASBDXHCMVYVJQQ-UHFFFAOYSA-N |
CCOC(=O)C(=O)N1CCCCC1; O=C(C(=O)OCC)N1CC CCC1 |
ETHYL OXO(PIPERIDIN-1-YL)ACETATE |
| 22983 |  E1R |
4 | C13 H17 N2 O9 P | InChI=1S/C13H17N2O9P/c1-7 -12(17)10(9(3-14-7)5-24-2 5(20,21)22)4-15-11(13(18) 19)6-23-8(2)16/h3-4,11,17 H,5-6H2,1-2H3,(H,18,19)(H 2,20,21,22)/b15-4+/t11-/m 0/s1; CDKXKQFHRCVQDP-WCFOZWBASA-N |
CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O )=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)/C= N/[C@@H](COC(=O)C)C(=O)O)O; CC(=O)OC[C@H ](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COC(=O)C) C(=O)O)O |
(2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
| 22984 |  E1S ZINC000087613123 |
1 | C19 H22 N2 O4 S | InChI=1S/C19H22N2O4S/c1-1 2-2-9-16(26-12)14-6-3-13( 4-7-14)5-10-17(22)21-15(1 9(20)25)8-11-18(23)24/h2- 4,6-7,9,15H,5,8,10-11H2,1 H3,(H2,20,25)(H,21,22)(H, 23,24)/t15-/m0/s1; XNDAUZRSIAEAAR-HNNXBMFYSA-N |
Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C( N)=O)cc2; Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C @@H](CCC(=O)O)C(=O)N; Cc1sc(cc1)c2ccc(CC C(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2; Cc1ccc (s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N; O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1 )C)cc2 |
N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine |
| 22985 |  E1T CHEMBL1379716 ZINC000000151271 |
1 | C9 H6 N2 O2 | InChI=1S/C9H6N2O2/c12-9(1 3)7-4-3-6-2-1-5-10-8(6)11 -7/h1-5H,(H,12,13); SNLMOXFUCILIPL-UHFFFAOYSA-N |
c1cc2ccc(nc2nc1)C(=O)O; OC(=O)c1ccc2cccn c2n1 |
1,8-naphthyridine-2-carboxylic acid |
| 22986 |  E1U |
13 | C11 H16 N2 O11 P2 | InChI=1S/C11H16N2O11P2/c1 -6-10(14)8(7(2-12-6)4-23- 25(17,18)19)3-13-9(11(15) 16)5-24-26(20,21)22/h2-3, 9,14H,4-5H2,1H3,(H,15,16) (H2,17,18,19)(H2,20,21,22 )/t9-/m0/s1; OWXVBOWGCHCIMU-VIFPVBQESA-N |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O )(O)=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O) c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O; Cc1c (c(c(cn1)COP(=O)(O)O)C=NC(COP(=O)(O)O)C( =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C @@H](COP(=O)(O)O)C(=O)O)O |
(2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid |
| 22987 |  E1V |
1 | C23 H26 N2 O2 | InChI=1S/C23H26N2O2/c1-2- 27-23(26)22-15-20-14-19(1 8-10-12-24-13-11-18)8-9-2 1(20)25(22)16-17-6-4-3-5- 7-17/h8-15,17H,2-7,16H2,1 H3; NNPMKHYWTMMCKN-UHFFFAOYSA-N |
CCOC(=O)c1cc2cc(ccc2n1CC3CCCCC3)c4ccncc4 | ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate |
| 22988 |  E1W |
2 | C12 H12 Cl N5 O2 | InChI=1S/C12H12ClN5O2/c1- 6-3-8-12(7(2)11(6)13)18(1 0(19)5-20-8)4-9-14-16-17- 15-9/h3H,4-5H2,1-2H3,(H,1 4,15,16,17); YZYWMDSEBRUKPG-UHFFFAOYSA-N |
Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3; Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl |
6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one |
| 22989 |  E1X ZINC000058626727 |
0 | C12 H17 N4 O8 P | InChI=1S/C12H17N4O8P/c1-2 -15-11(18)9-10(14-12(15)1 9)16(5-13-9)8-3-6(17)7(24 -8)4-23-25(20,21)22/h5-8, 17H,2-4H2,1H3,(H,14,19)(H 2,20,21,22)/t6-,7+,8+/m0/ s1; VFHMPVNUUSNVNO-XLPZGREQSA-N |
CCN1C(=O)Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH] (CO[P](O)(O)=O)O3; CCN1C(=O)Nc2n(cnc2C1= O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 ; CCN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O )O)O)NC1=O; O=C3Nc1c(ncn1C2OC(C(O)C2)COP (=O)(O)O)C(=O)N3CC; CCN1C(=O)c2c(n(cn2)[ C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC1= O |
PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]ESTER; N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE |
| 22990 |  E1Z CHEMBL164868 ZINC000005579377 |
1 | C17 H22 N2 O3 | InChI=1S/C17H22N2O3/c1-12 (5-10-16(20)18-22)11-13(2 )17(21)14-6-8-15(9-7-14)1 9(3)4/h5-11,13,22H,1-4H3, (H,18,20)/b10-5+,12-11+/t 13-/m0/s1; RTKIYFITIVXBLE-LEJRBOCMSA-N |
C[C@@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(c c1)N(C)C; C[CH](C=C(C)C=CC(=O)NO)C(=O)c1 ccc(cc1)N(C)C; CC(C=C(C)C=CC(=O)NO)C(=O) c1ccc(cc1)N(C)C; C[C@@H](/C=C(\C)/C=C/C( =O)NO)C(=O)c1ccc(cc1)N(C)C |
S-Trichostatin A |
| 22991 |  E20 CHEMBL107316 DB07701 ZINC000000897251 |
7 | C24 H29 N O3 | InChI=1S/C24H29NO3/c1-27- 22-14-19-13-20(24(26)21(1 9)15-23(22)28-2)12-17-8-1 0-25(11-9-17)16-18-6-4-3- 5-7-18/h3-7,14-15,17,20H, 8-13,16H2,1-2H3/t20-/m1/s 1; ADEBPBSSDYVVLD-HXUWFJFHSA-N |
COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4c cccc4; COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3 CCN(CC3)Cc4ccccc4; O=C2c1cc(OC)c(OC)cc1C C2CC4CCN(Cc3ccccc3)CC4; COc1cc2C[CH](CC3 CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC; COc1cc2C [C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC |
1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE; E2020 |
| 22992 |  E21 ZINC000255264223 |
12 | C45 H74 O12 | InChI=1S/C45H74O12/c1-12- 33-17-15-13-14-16-26(4)42 (52)44(11,54)43(53)31(9)4 0(51)30(8)39(50)29(7)38(4 9)25(3)18-19-37(48)55-41- 28(6)36(23-34(33)47)57-45 (32(41)10)21-20-24(2)35(5 6-45)22-27(5)46/h13-15,17 -19,24-36,38,40-42,46-47, 49,51-52,54H,12,16,20-23H 2,1-11H3/b14-13+,17-15+,1 9-18+/t24-,25-,26+,27+,28 +,29-,30-,31-,32-,33-,34+ ,35-,36-,38+,40+,41+,42-, 44+,45+/m0/s1; SCVGLVGTMYJVOI-AAYFJTACSA-N |
CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C =CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C )O)C)C)C)O)C)C)O)C)(C)O)O)C; CC[CH]1C=CC =CC[CH](C)[CH](O)[C](C)(O)C(=O)[CH](C)[C H](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C= CC(=O)O[CH]2[CH](C)[CH](C[CH]1O)O[C]3(CC [CH](C)[CH](C[CH](C)O)O3)[CH]2C; CC1C3(O C2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C( C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O )C)C)OC(C(CC3)C)CC(C)O; CC[C@H]1/C=C/C=C /C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([ C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O [C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@ H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C) C)O)C)C)O)C)(C)O)O)C; CC[C@H]1/C=C/C=C/C [C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H]( C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O )[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H ](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H ](C)O)O3)[C@H]2C |
21-hydroxy-oligomycin |
| 22993 |  E22 ZINC000210333994 |
1 | C27 H30 N4 O4 | InChI=1S/C27H30N4O4/c28-1 8-24(32)22(17-21-12-7-15- 29-26(21)34)31-27(35)23(1 6-20-10-5-2-6-11-20)30-25 (33)14-13-19-8-3-1-4-9-19 /h1-6,8-11,13-14,21-24,32 H,7,12,15-17H2,(H,29,34)( H,30,33)(H,31,35)/b14-13+ /t21-,22-,23-,24-/m0/s1; UJFNOZFDUMAJFU-XSAZPJIKSA-N |
O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O )[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3; c1 ccc(cc1)CC(C(=O)NC(CC2CCCNC2=O)C(C#N)O)N C(=O)C=Cc3ccccc3; O[CH](C#N)[CH](C[CH]1C CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3 ccccc3; c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C [C@@H]2CCCNC2=O)[C@H](C#N)O)NC(=O)/C=C/c 3ccccc3 |
(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide |
| 22994 |  E23 |
8 | C19 H20 F3 N O | InChI=1S/C19H20F3NO/c1-18 (2,3)14-10-8-13(9-11-14)1 2-23-17(24)15-6-4-5-7-16( 15)19(20,21)22/h4-11H,12H 2,1-3H3,(H,23,24); RYYHDFPDKHYSSE-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)CNC(=O)c2ccccc2C(F)(F) F; O=C(NCc1ccc(cc1)C(C)(C)C)c2ccccc2C(F) (F)F; CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)( F)F)cc1 |
N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide |
| 22995 |  E24 ZINC000006284606 |
6 | C15 H10 Cl2 F3 N O | InChI=1S/C15H10Cl2F3NO/c1 6-10-6-5-9(13(17)7-10)8-2 1-14(22)11-3-1-2-4-12(11) 15(18,19)20/h1-7H,8H2,(H, 21,22); JPTXMUZNWHRWNU-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)NCc2ccc(cc2Cl)Cl)C(F)(F) F; Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F) (F)F; FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc 2Cl |
N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide |
| 22996 |  E26 CHEMBL1097999 DB11687 ZINC000034374629 |
1 | C21 H27 N O6 | InChI=1S/C21H27NO6/c1-4-2 2-15-10-14-6-5-7-16(23)20 (26)17(24)9-8-12(2)13(3)2 8-21(27)19(14)18(25)11-15 /h5-6,8-13,16,20,22-23,25 -26H,4,7H2,1-3H3/b6-5+,9- 8-/t12-,13+,16+,20+/m1/s1; MWUFVYLAWAXDHQ-HMNLTAHHSA-N |
CCNc1cc2c(c(c1)O)C(=O)OC(C(C=CC(=O)C(C(C C=C2)O)O)C)C; CCNc1cc(O)c2C(=O)O[C@@H](C )[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C/C =C/c2c1; CCNc1cc(O)c2C(=O)O[CH](C)[CH](C )C=CC(=O)[CH](O)[CH](O)CC=Cc2c1; CCNc1cc \2c(c(c1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O) [C@H]([C@H](C/C=C2)O)O)C)C |
(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione |
| 22997 |  E27 CHEMBL1271639 ZINC000064512738 |
1 | C18 H13 Cl N4 O3 S2 | InChI=1S/C18H13ClN4O3S2/c 19-12-6-5-10(7-16(12)28(2 0,25)26)15(24)9-27-18-22- 14-8-21-13-4-2-1-3-11(13) 17(14)23-18/h1-8H,9H2,(H, 22,23)(H2,20,25,26); APUFNRAMLCSAKF-UHFFFAOYSA-N |
O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc4nc3cnc2 ccccc2c3n4; c1ccc2c(c1)c3c(cn2)nc([nH]3) SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl; N[S](=O )(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4cc ccc34)n2 |
2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide |
| 22998 |  E28 ZINC000071788646 |
1 | C25 H22 F3 N5 O2 | InChI=1S/C25H22F3N5O2/c26 -25(27,28)20-8-15(2-3-17( 20)10-29)19-13-32-33-23(1 9)18-9-21(30-12-18)24(34) 31-11-14-1-4-22-16(7-14)5 -6-35-22/h1-4,7-9,12-13,3 0H,5-6,10-11,29H2,(H,31,3 4)(H,32,33); DLMAYQISDQVCSC-UHFFFAOYSA-N |
c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4 )c5ccc(c(c5)C(F)(F)F)CN)CCO2; NCc1ccc(cc 1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc 4ccc5OCCc5c4; FC(F)(F)c1c(ccc(c1)c2cnnc2 c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN |
4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide |
| 22999 |  E29 ZINC000113916835 |
0 | C10 H7 Cl N4 O2 | InChI=1S/C10H7ClN4O2/c11- 8-2-3-9(15-6-12-13-14-15) 7(5-8)1-4-10(16)17/h1-6H, (H,16,17)/b4-1+; GSAATTZBRNUOQM-DAFODLJHSA-N |
c1cc(c(cc1Cl)C=CC(=O)O)n2cnnn2; OC(=O)C= Cc1cc(Cl)ccc1n2cnnn2; c1cc(c(cc1Cl)/C=C/ C(=O)O)n2cnnn2; O=C(O)\C=C\c1cc(Cl)ccc1n 2nnnc2; OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2 |
(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid |
| 23000 |  E2A |
1 | C17 H20 O5 | InChI=1S/C17H20O5/c1-17(1 6(20)21-2)9-8-14(18)13(10 -17)15(19)22-11-12-6-4-3- 5-7-12/h3-7,13H,8-11H2,1- 2H3/t13-,17+/m1/s1; GCPXSVVUBYVMMX-DYVFJYSZSA-N |
C[C@@]1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O )OC; COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C( =O)OCc2ccccc2; COC(=O)[C]1(C)CCC(=O)[CH] (C1)C(=O)OCc2ccccc2; CC1(CCC(=O)C(C1)C(= O)OCc2ccccc2)C(=O)OC |
~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate |