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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 39201 | R3T CHEMBL5633843 |
2 | C40 H46 Br N O13 | InChI=1S/C40H46BrNO13/c1- 20-24(53-36(50)31(47)29(4 2-27(45)18-41)22-12-8-6-9 -13-22)17-40(51)34(54-35( 49)23-14-10-7-11-15-23)32 -38(5,33(48)30(46)28(20)3 7(40,3)4)25(44)16-26-39(3 2,19-52-26)55-21(2)43/h6- 15,24-26,29-32,34,44,46-4 7,51H,16-19H2,1-5H3,(H,42 ,45)/t24-,25-,26+,29-,30+ ,31+,32-,34-,38+,39-,40+/ m0/s1; HXKBWXXPMRDSEF-UKXSNLRASA-N |
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C @]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC (=O)[C@@H]([C@H](c5ccccc5)NC(=O)CBr)O)O) OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O; CC1=C 2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O )C(C(c5ccccc5)NC(=O)CBr)O)O)OC(=O)c6cccc c6)(CO4)OC(=O)C)O)C)O; CC(=O)O[C@@]12CO[ C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(= O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O) [C@@H](NC(=O)CBr)c6ccccc6)C(=C([C@@H](O) C3=O)C5(C)C)C; CC(=O)O[C]12CO[CH]1C[CH]( O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O )C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccc cc6)C(=C([CH](O)C3=O)C5(C)C)C |
[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
| 39202 | R3U | 4 | C33 H47 F4 N O6 S | InChI=1S/C33H47F4NO6S/c1- 5-21-28-29(34)25(39)15-17 -32(28,4)24-14-16-31(3)22 (11-12-23(31)27(24)30(21) 41)18(2)6-13-26(40)38-45( 42,43)20-9-7-19(8-10-20)4 4-33(35,36)37/h7-10,18,21 -25,27-30,39,41H,5-6,11-1 7H2,1-4H3,(H,38,40)/t18-, 21-,22-,23-,24+,25-,27+,2 8-,29+,30-,31-,32-/m1/s1; ZGYUTSLXPGLWLX-KRYZBPAKSA-N |
CC[C@H]1[C@@H](O)[C@H]2[C@H]3CC[C@H]([C@ H](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F) cc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H]( O)[C@H](F)[C@@H]15; CC[C@@H]1[C@@H]2[C@H ]([C@@H](CC[C@@]2([C@H]3CC[C@]4([C@@H]([ C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)N S(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O)F; CC [CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC( =O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C]3( C)CC[CH]2[C]5(C)CC[CH](O)[CH](F)[CH]15; CCC1C2C(C(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CC C(=O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O )F |
(4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide |
| 39203 | R3V | 8 | C29 H33 N O2 | InChI=1S/C29H33NO2/c1-21- 15-16-30(20-21)17-18-32-2 6-11-7-23(8-12-26)29-27(2 2-5-3-2-4-6-22)13-9-24-19 -25(31)10-14-28(24)29/h2- 8,10-12,14,19,21,27,29,31 H,9,13,15-18,20H2,1H3/t21 -,27+,29-/m0/s1; JAVIIUAYGNOEAR-PEXXQYNDSA-N |
CC1CCN(C1)CCOc2ccc(cc2)C3c4ccc(cc4CCC3c5 ccccc5)O; C[CH]1CCN(CCOc2ccc(cc2)[CH]3[C H](CCc4cc(O)ccc34)c5ccccc5)C1; C[C@H]1CC N(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc3 4)c5ccccc5)C1; C[C@H]1CCN(C1)CCOc2ccc(cc 2)[C@@H]3c4ccc(cc4CC[C@@H]3c5ccccc5)O; C 1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c 5ccccc5 |
(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| 39204 | R3W CHEMBL14090 ZINC000003860254 |
4 | C2 H3 Cl O2 | InChI=1S/C2H3ClO2/c3-1-2( 4)5/h1H2,(H,4,5); FOCAUTSVDIKZOP-UHFFFAOYSA-N |
ClCC(=O)O; C(C(=O)O)Cl; OC(=O)CCl | chloroacetic acid |
| 39205 | R3X CHEMBL3526289 ZINC000022066319 |
2 | C20 H20 O9 | InChI=1S/C20H20O9/c21-12- 5-3-10(4-6-12)1-2-11-7-13 (22)9-14(8-11)28-20-17(25 )15(23)16(24)18(29-20)19( 26)27/h1-9,15-18,20-25H,( H,26,27)/b2-1+/t15-,16-,1 7+,18-,20+/m0/s1; QWSAYEBSTMCFKY-OTPOQTMVSA-N |
c1cc(ccc1/C=C/c2cc(cc(c2)O[C@H]3[C@@H]([ C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O; c 1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)C(=O )O)O)O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[ C@@H]([C@H]1O)C(O)=O)Oc2cc(O)cc(/C=C/c3c cc(O)cc3)c2; O[CH]1[CH](O)[CH](O[CH]([CH ]1O)C(O)=O)Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2 |
Resveratrol-3-O-glucuronide |
| 39206 | R3Y CHEMBL4641569 |
2 | C23 H21 Cl F N3 O3 S | InChI=1S/C23H21ClFN3O3S/c 1-12-6-13(24)7-16(22(12)3 1-19-10-26-9-17(19)25)15- 4-5-27-18-8-14(32-23(15)1 8)11-28-20(29)2-3-21(28)3 0/h4-8,17,19,26H,2-3,9-11 H2,1H3/t17-,19+/m0/s1; SWLBIOVQZDSJKD-PKOBYXMFSA-N |
Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C (=O)CCC5=O)Cl; Cc1cc(Cl)cc(c1O[C@@H]2CNC [C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34; Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc2 3)c4OC5CNCC5F; Cc1cc(cc(c1O[C@@H]2CNC[C@ @H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl; Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc( CN5C(=O)CCC5=O)sc34 |
1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione |
| 39207 | R3Z ZINC000028362671 |
3 | C15 H12 N2 O5 S | InChI=1S/C15H12N2O5S/c18- 14-13-10(5-6-23-13)16(15( 19)17(14)20)7-9-8-21-11-3 -1-2-4-12(11)22-9/h1-6,9, 20H,7-8H2/t9-/m0/s1; MXQGCMQXTPTJJT-VIFPVBQESA-N |
ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1= O; c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O )N(C3=O)O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C (=O)N(C3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3 O2)c4ccsc4C1=O; c1ccc2c(c1)OCC(O2)CN4c3c csc3C(=O)N(C4=O)O |
1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione |
| 39208 | R40 CHEMBL1423296 ZINC000001540612 |
2 | C14 H20 N4 O4 | InChI=1S/C14H20N4O4/c15-1 3(16)17-8-4-7-11(12(19)20 )18-14(21)22-9-10-5-2-1-3 -6-10/h1-3,5-6,11H,4,7-9H 2,(H,18,21)(H,19,20)(H4,1 5,16,17)/t11-/m0/s1; SJSSFUMSAFMFNM-NSHDSACASA-N |
c1ccc(cc1)COC(=O)NC(CCCNC(=N)N)C(=O)O; [ H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC(=O)OCc1c cccc1; NC(=N)NCCC[CH](NC(=O)OCc1ccccc1)C (O)=O; N=C(/NCCCC(NC(=O)OCc1ccccc1)C(=O) O)N; NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C( O)=O |
N~2~-[(benzyloxy)carbonyl]-L-arginine |
| 39209 | R41 | 2 | C18 H19 Cl N4 O2 | InChI=1S/C18H19ClN4O2/c19 -13-7-12-8-15(18(24)23-5- 3-21-4-6-23)25-17(12)14(1 0-13)11-1-2-22-16(20)9-11 /h1-2,7,9-10,15,21H,3-6,8 H2,(H2,20,22)/t15-/m1/s1; JGHCITCCEQEXTL-OAHLLOKOSA-N |
c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)C l)N; c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N 4CCNCC4)Cl)N; c1(cc(ccn1)c2cc(cc3c2OC(C3 )C(=O)N4CCNCC4)Cl)N; Nc1cc(ccn1)c2cc(Cl) cc3C[C@@H](Oc23)C(=O)N4CCNCC4; Nc1cc(ccn 1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4 |
[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone |
| 39210 | R42 CHEMBL5632799 |
2 | C44 H51 N O15 | InChI=1S/C44H51NO15/c1-22 (18-30(48)56-7)38(52)45-3 2(25-14-10-8-11-15-25)34( 50)40(54)58-27-20-44(55)3 7(59-39(53)26-16-12-9-13- 17-26)35-42(6,36(51)33(49 )31(23(27)2)41(44,4)5)28( 47)19-29-43(35,21-57-29)6 0-24(3)46/h8-17,27-29,32- 35,37,47,49-50,55H,1,18-2 1H2,2-7H3,(H,45,52)/t27-, 28-,29+,32-,33+,34+,35-,3 7-,42+,43-,44+/m0/s1; LSUIIGXGCDUDML-WZVPYQMASA-N |
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1 OC(=O)C(C(c5ccccc5)NC(=O)C(=C)CC(=O)OC)O )O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O; CO C(=O)CC(=C)C(=O)N[C@H]([C@@H](O)C(=O)O[C @H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H ]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C )=O)C(=O)[C@H](O)C(=C1C)C2(C)C)c6ccccc6; CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[ C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O C(=O)[C@@H]([C@H](c5ccccc5)NC(=O)C(=C)CC (=O)OC)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O )C)O; COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(= O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH] 4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O )[CH](O)C(=C1C)C2(C)C)c6ccccc6 |
[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
| 39211 | R43 | 2 | C23 H20 Cl N5 O3 S | InChI=1S/C23H20ClN5O3S/c2 4-18-6-5-17-13-29(33(31,3 2)28-11-15(8-25)12-28)14- 21(20(17)7-18)23(30)27-22 -10-26-9-16-3-1-2-4-19(16 )22/h1-7,9-10,15,21H,11-1 4H2,(H,27,30)/t21-/m1/s1; JMLGBOOPVUWCHB-OAQYLSRUSA-N |
Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2 c1)[S](=O)(=O)N5CC(C5)C#N; N#CC1CN(C1)S( =O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2 ccccc21; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c 3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N; Clc1ccc 2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S ](=O)(=O)N5CC(C5)C#N; c1ccc2c(c1)cncc2NC (=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5 CC(C5)C#N |
(4S)-6-chloro-2-(3-cyanoazetidine-1-sulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39212 | R44 CHEMBL4640002 |
2 | C25 H23 Cl N4 O4 S | InChI=1S/C25H23ClN4O4S/c2 6-15-9-14-10-20(25(33)29- 7-5-27-6-8-29)34-23(14)18 (11-15)17-3-4-28-19-12-16 (35-24(17)19)13-30-21(31) 1-2-22(30)32/h3-4,9,11-12 ,20,27H,1-2,5-8,10,13H2/t 20-/m1/s1; HDYYKIHPDVFOOZ-HXUWFJFHSA-N |
Clc1cc2C[C@@H](Oc2c(c1)c3ccnc4cc(CN5C(=O )CCC5=O)sc34)C(=O)N6CCNCC6; Clc1cc2C[CH] (Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C (=O)N6CCNCC6; c1cnc2cc(sc2c1c3cc(cc4c3OC (C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O; c1c nc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CC NCC5)Cl)CN6C(=O)CCC6=O; c1(Cl)cc(c2c(c1) CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CC C4=O)sc56 |
1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione |
| 39213 | R45 CHEMBL2316256 ZINC000095595470 |
1 | C29 H32 Br N4 O10 P | InChI=1S/C29H32BrN4O10P/c 30-19-6-8-21(9-7-19)45(42 ,43)16-18(14-20-15-24(34- 44-20)17-4-2-1-3-5-17)28( 40)33-23(11-13-26(37)38)2 9(41)32-22(27(31)39)10-12 -25(35)36/h1-9,15,18,22-2 3H,10-14,16H2,(H2,31,39)( H,32,41)(H,33,40)(H,35,36 )(H,37,38)(H,42,43)/t18-, 22+,23+/m1/s1; RXBMEHOLQJITJI-LEOXJPRUSA-N |
O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)( O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O )O; c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(c c3)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O) O)C(=O)N; NC(=O)[CH](CCC(O)=O)NC(=O)[CH] (CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccccc2) C[P](O)(=O)c3ccc(Br)cc3; NC(=O)[C@H](CCC (O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C c1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc 3; c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3cc c(cc3)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[ C@@H](CCC(=O)O)C(=O)N |
N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine; RXP470A |
| 39214 | R46 CHEMBL294809 ZINC000013519697 |
3 | C23 H27 Br N2 O S | InChI=1S/C23H27BrN2OS/c1- 3-14-26(2)15-6-4-5-7-16-2 7-20-11-8-18(9-12-20)23-2 1-13-10-19(24)17-22(21)28 -25-23/h3,8-13,17H,1,4-7, 14-16H2,2H3; ZHDHSBKTLRLUCQ-UHFFFAOYSA-N |
CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC =C; C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3s n2)Br)CC=C; CN(CCCCCCOc1ccc(cc1)c2nsc3cc (Br)ccc23)CC=C; Brc3ccc1c(snc1c2ccc(OCCC CCCN(C\C=C)C)cc2)c3 |
N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE |
| 39215 | R47 CHEMBL507420 ZINC000095540503 |
7 | C35 H35 Br Cl N4 O10 P | InChI=1S/C35H35BrClN4O10P /c36-24-8-10-27(11-9-24)5 2(49,50)19-23(34(47)40-29 (13-15-32(44)45)35(48)39- 28(33(38)46)12-14-31(42)4 3)17-26-18-30(41-51-26)21 -6-4-20(5-7-21)22-2-1-3-2 5(37)16-22/h1-11,16,18,23 ,28-29H,12-15,17,19H2,(H2 ,38,46)(H,39,48)(H,40,47) (H,42,43)(H,44,45)(H,49,5 0)/t23-,28+,29+/m1/s1; PTUCPHGSAFOJAU-MGONOCMRSA-N |
O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)( O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2 )cc3)c4)CCC(=O)O; c1cc(cc(c1)Cl)c2ccc(cc 2)c3cc(on3)C[C@H](CP(=O)(c4ccc(cc4)Br)O) C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(= O)O)C(=O)N; NC(=O)[CH](CCC(O)=O)NC(=O)[C H](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccc(c c2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4; c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CP( =O)(c4ccc(cc4)Br)O)C(=O)NC(CCC(=O)O)C(=O )NC(CCC(=O)O)C(=O)N; NC(=O)[C@H](CCC(O)= O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1on c(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c 4ccc(Br)cc4 |
N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine; RXP470.1 |
| 39216 | R48 CHEMBL569943 ZINC000039273500 |
2 | C29 H30 N8 O | InChI=1S/C29H30N8O/c1-18- 8-11-22(12-9-18)37-26(16- 25(36-37)29(2,3)4)35-28(3 8)34-21-7-5-6-20(15-21)33 -27-23-14-19(30)10-13-24( 23)31-17-32-27/h5-17H,30H 2,1-4H3,(H,31,32,33)(H2,3 4,35,38); NTLVXUKPLVSAJT-UHFFFAOYSA-N |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c ccc(c3)Nc4c5cc(ccc5ncn4)N; Cc1ccc(cc1)n2 nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c 3)C(C)(C)C; O=C(Nc3cccc(Nc2ncnc1c2cc(N)c c1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C |
1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea; 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea |
| 39217 | R49 CHEMBL570904 ZINC000045260236 |
1 | C30 H31 N7 O | InChI=1S/C30H31N7O/c1-19- 6-5-7-23(16-19)37-28(18-2 7(36-37)30(2,3)4)35-29(38 )34-22-11-9-21(10-12-22)3 3-26-14-15-32-25-13-8-20( 31)17-24(25)26/h5-18H,31H 2,1-4H3,(H,32,33)(H2,34,3 5,38); MKHUGLZLKVCOGF-UHFFFAOYSA-N |
O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc( nn5c4cccc(c4)C)C(C)(C)C; Cc1cccc(c1)n2c( cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5 c4cc(cc5)N; Cc1cccc(c1)n2nc(cc2NC(=O)Nc3 ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C |
1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea |
| 39218 | R4A | 7 | C44 H61 N7 O Ru | InChI=1S/C24H27N3O.C10H18 N2.C10H16N2.Ru/c1-27(2)20 -9-5-10-21(17-20)28-16-4- 3-7-18-13-15-26-24-22(18) 12-11-19-8-6-14-25-23(19) 24;2*1-3-7-11-9(5-1)10-6- 2-4-8-12-10;/h5-6,8-14,17 ,22H,3-4,7,15-16H2,1-2H3; 9-10H,1-8H2;1,5,9-10H,2-4 ,6-8H2;/q3*-2;+6/t;9-,10? ;9?,10-;/m.11./s1; LKBNPCYTIAPTEX-RKQPFBAPSA-N |
CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN 5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7C CC=C1)C=CC24; CN(C)c1cccc(OCCCCC2=CCN3C4 =C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH] 8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CC CN7%11)c1; O(c1cccc(N(C)C)c1)CCCCC2=CCN8 C3=C4C(C=CC23)=CC=CN4[Ru]86%11(N7C(C5N6C CCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10; CN( C)c1cccc(OCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C @H]24)[Ru]367(N8CCCC[C@H]8[C@H]9CCCCN69) N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11)c1 |
BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM |
| 39219 | R4B CHEMBL2316257 ZINC000095596711 |
1 | C31 H31 Br Cl N4 O6 P | InChI=1S/C31H31BrClN4O6P/ c1-18(29(34)38)35-30(39)1 9(2)36-31(40)23(17-44(41, 42)27-12-10-24(32)11-13-2 7)15-26-16-28(37-43-26)21 -8-6-20(7-9-21)22-4-3-5-2 5(33)14-22/h3-14,16,18-19 ,23H,15,17H2,1-2H3,(H2,34 ,38)(H,35,39)(H,36,40)(H, 41,42)/t18-,19-,23+/m0/s1; LIUMDGLYGBIKBM-SFYKDHMMSA-N |
CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2 ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br )O; C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[ C@H](Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP (=O)(c4ccc(cc4)Br)O; C[CH](NC(=O)[CH](C) NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl )c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O; C[C@ H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c 2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(B r)cc4)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CP (=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc( Cl)c2)cc3)c4)C)C |
N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide; RXP470B |
| 39220 | R4C CHEMBL2316258 ZINC000095595905 |
1 | C25 H28 Br N4 O6 P | InChI=1S/C25H28BrN4O6P/c1 -15(23(27)31)28-24(32)16( 2)29-25(33)18(14-37(34,35 )21-10-8-19(26)9-11-21)12 -20-13-22(30-36-20)17-6-4 -3-5-7-17/h3-11,13,15-16, 18H,12,14H2,1-2H3,(H2,27, 31)(H,28,32)(H,29,33)(H,3 4,35)/t15-,16-,18+/m0/s1; HXHLWPVBBLIGJV-XYJFISCASA-N |
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc( c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N) =O; C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[ C@H](Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3 )Br)O; C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1 onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3) C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O )c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C; CC (C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2cc ccc2)CP(=O)(c3ccc(cc3)Br)O |
N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e; RXP470C |
| 39221 | R4D | 4 | C24 H27 N3 O3 | InChI=1S/C24H27N3O3/c1-18 (15-19-7-3-2-4-8-19)22(28 )26-13-11-24(30,12-14-26) 16-27-17-25-21-10-6-5-9-2 0(21)23(27)29/h2-10,17-18 ,30H,11-16H2,1H3/t18-/m1/ s1; BAMWYPCZJUTPAE-GOSISDBHSA-N |
C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=N c4ccccc4C3=O; C[C@H](Cc1ccccc1)C(=O)N2CC C(O)(CC2)CN3C=Nc4ccccc4C3=O; C[C@H](Cc1c cccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O )O; CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2= O)CC3)Cc4ccccc4; CC(Cc1ccccc1)C(=O)N2CCC (CC2)(CN3C=Nc4ccccc4C3=O)O |
3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one |
| 39222 | R4E CHEMBL2414049 ZINC000096282488 |
2 | C14 H18 N2 O | InChI=1S/C14H18N2O/c1-2-3 -4-6-10-9-12-11(14(17)16- 10)7-5-8-13(12)15/h5,7-9H ,2-4,6,15H2,1H3,(H,16,17); LHCBLZMUDUKRFG-UHFFFAOYSA-N |
O=C1c2cccc(c2C=C(N1)CCCCC)N; CCCCCC1=Cc2 c(cccc2N)C(=O)N1; CCCCCC1=Cc2c(N)cccc2C( =O)N1 |
5-amino-3-pentylisoquinolin-1(2H)-one |
| 39223 | R4F ZINC000049815776 |
4 | C13 H13 N O2 | InChI=1S/C13H13NO2/c1-9(2 )13(16)14-7-10(8-15)11-5- 3-4-6-12(11)14/h3-9H,1-2H 3; GAZDTEOBGBWWLL-UHFFFAOYSA-N |
CC(C)C(=O)n1cc(C=O)c2ccccc12; CC(C)C(=O) n1cc(C=O)c2ccccc21; CC(C)C(=O)n1cc(c2c1c ccc2)C=O |
1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form |
| 39224 | R4G CHEMBL3526962 ZINC000033816043 |
2 | C20 H20 O9 | InChI=1S/C20H20O9/c21-12- 7-11(8-13(22)9-12)2-1-10- 3-5-14(6-4-10)28-20-17(25 )15(23)16(24)18(29-20)19( 26)27/h1-9,15-18,20-25H,( H,26,27)/b2-1+/t15-,16-,1 7+,18-,20+/m0/s1; CDEBVTGYVFHDMA-OTPOQTMVSA-N |
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O) C(O)=O)Oc2ccc(cc2)/C=C/c3cc(O)cc(O)c3; c 1cc(ccc1/C=C/c2cc(cc(c2)O)O)O[C@H]3[C@@H ]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O; c1 cc(ccc1C=Cc2cc(cc(c2)O)O)OC3C(C(C(C(O3)C (=O)O)O)O)O; O[CH]1[CH](O)[CH](O[CH]([CH ]1O)C(O)=O)Oc2ccc(cc2)C=Cc3cc(O)cc(O)c3 |
Resveratrol-4'-O-glucuronide |
| 39225 | R4H | 3 | C27 H34 N6 O3 | InChI=1S/C27H34N6O3/c1-27 (2)24(30-33(26(27)34)21-8 -6-4-5-7-9-21)20-14-15-22 (35-3)23(16-20)36-17-18-1 0-12-19(13-11-18)25-28-31 -32-29-25/h10-16,21,24,30 H,4-9,17H2,1-3H3,(H,28,29 ,31,32)/t24-/m1/s1; QTPLHRMVDWVYKA-XMMPIXPASA-N |
COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4 NN(C5CCCCCC5)C(=O)C4(C)C; CC1(C(NN(C1=O) C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]n nn5)OC)C; COc1ccc(cc1OCc2ccc(cc2)c3[nH]n nn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C |
2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
| 39226 | R4I | 1 | C29 H30 N4 O2 | InChI=1S/C29H30N4O2/c1-3- 6-22-16-32(18-26(34)33-14 -13-20-7-4-5-8-25(20)33)1 7-24-27(21-11-9-19(2)10-1 2-21)23(15-30)29(35)31-28 (22)24/h4-5,7-12,22H,3,6, 13-14,16-18H2,1-2H3,(H,31 ,35)/t22-/m0/s1; TVUOEVCKUGISBU-QFIPXVFZSA-N |
CCC[C@H]1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C )C#N)CC(=O)N4CCc5c4cccc5; CCCC1CN(CC2=C1 NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c 4cccc5; CCC[CH]1CN(CC(=O)N2CCc3ccccc23)C C4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N; CCC[C@H ]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(= C4c5ccc(C)cc5)C#N |
(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile |
| 39227 | R4J | 2 | C23 H23 Cl2 N3 O4 S | InChI=1S/C23H23Cl2N3O4S/c 24-11-23(31,12-29)19-10-1 7-21(33-19)15(1-2-27-17)1 6-9-14(25)7-13-8-18(32-20 (13)16)22(30)28-5-3-26-4- 6-28/h1-2,7,9-10,18,26,29 ,31H,3-6,8,11-12H2/t18-,2 3+/m1/s1; QPYNPPDGRISUAE-JPYJTQIMSA-N |
c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC (Cc3c4)C(N5CCNCC5)=O; c1cnc2cc(sc2c1c3cc (cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O ; c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O )N5CCNCC5)Cl)[C@@](CO)(CCl)O; OC[C@@](O) (CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](O c34)C(=O)N5CCNCC5; OC[C](O)(CCl)c1sc2c(c 1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNC C5 |
[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone |
| 39228 | R4K ZINC000098209347 |
0 | C11 H12 N2 O5 | InChI=1S/C11H12N2O5/c12-7 (9(15)16)8(14)11(18)5-3-1 -2-4-6(5)13-10(11)17/h1-4 ,7-8,14,18H,12H2,(H,13,17 )(H,15,16)/t7-,8+,11-/m0/ s1; ODFKEYSAXUKLCN-RNSXUZJQSA-N |
O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O; c1ccc2 c(c1)[C@@](C(=O)N2)([C@@H]([C@@H](C(=O)O )N)O)O; c1ccc2c(c1)C(C(=O)N2)(C(C(C(=O)O )N)O)O; N[CH]([CH](O)[C]1(O)C(=O)Nc2cccc c12)C(O)=O; N[C@@H]([C@@H](O)[C@]1(O)C(= O)Nc2ccccc12)C(O)=O |
(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid |
| 39229 | R4L CHEMBL5687018 ZINC000098209348 |
2 | C35 H44 N8 O3 | InChI=1S/C35H44N8O3/c1-39 -18-20-41(21-19-39)25-14- 16-42(17-15-25)33(44)24-1 2-13-28(31(22-24)46-3)37- 35-36-23-30-32(38-35)43(2 6-8-4-5-9-26)29-11-7-6-10 -27(29)34(45)40(30)2/h6-7 ,10-13,22-23,25-26H,4-5,8 -9,14-21H2,1-3H3,(H,36,37 ,38); OXSKLFUMHBJZNS-UHFFFAOYSA-N |
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5C CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7; CN 1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc 4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7; O= C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C( =O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6 |
11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 39230 | R4M ZINC000095920546 |
1 | C21 H26 O2 | InChI=1S/C21H26O2/c1-15(7 -6-8-16(2)14-21(22)23)13- 18-12-11-17(3)19-9-4-5-10 -20(18)19/h4-5,7,9-10,13- 14,17H,6,8,11-12H2,1-3H3, (H,22,23)/b15-7-,16-14+,1 8-13+/t17-/m1/s1; ONGGGDPVQXADCB-RGZUUTACSA-N |
C[C@@H]1CC/C(=C\C(=C/CC/C(=C/C(=O)O)/C)\ C)/c2c1cccc2; O=C(O)\C=C(/C)CC/C=C(\C=C2 \c1c(cccc1)C(CC2)C)C; CC1CCC(=CC(=CCCC(= CC(=O)O)C)C)c2c1cccc2; C[CH]1CCC(=CC(C)= CCCC(C)=CC(O)=O)c2ccccc12; C[C@@H]1CC\C( =C/C(C)=C\CC/C(C)=C/C(O)=O)c2ccccc12 |
(2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronaphthalen-1(2H)-ylidene]octa-2,6-dienoic acid |
| 39231 | R4N ZINC000230472211 |
1 | C25 H21 Cl N2 O4 S | InChI=1S/C25H21ClN2O4S/c2 6-18-5-3-4-16(10-18)13-28 -20-11-17(8-9-23(20)33-15 -24(28)29)25(30)27-12-19- 14-31-21-6-1-2-7-22(21)32 -19/h1-11,19H,12-15H2,(H, 27,30)/t19-/m0/s1; JDJXOOKBURTXCO-IBGZPJMESA-N |
Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@ H]4COc5ccccc5O4)c1; Clc1cccc(CN2C(=O)CSc 3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1; c 1ccc2c(c1)OCC(O2)CNC(=O)c3ccc4c(c3)N(C(= O)CS4)Cc5cccc(c5)Cl; c1ccc2c(c1)OC[C@@H] (O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc (c5)Cl |
4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide |
| 39232 | R4O CHEMBL1904815 ZINC000001532076 |
7 | C12 H13 N5 O6 S2 | InChI=1S/C12H13N5O6S2/c1- 6-13-10(16-12(14-6)23-3)1 5-11(19)17-25(20,21)7-4-5 -24-8(7)9(18)22-2/h4-5H,1 -3H3,(H2,13,14,15,16,17,1 9); AHTPATJNIAFOLR-UHFFFAOYSA-N |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccsc2C( =O)OC; COC(=O)c1sccc1[S](=O)(=O)NC(=O)Nc 2nc(C)nc(OC)n2 |
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate; Thifensulfuron-methyl |
| 39233 | R4P | 1 | C21 H17 N3 O2 | InChI=1S/C21H17N3O2/c1-13 -5-3-4-6-17(13)15-9-7-14( 8-10-15)16-11-18(21(25)26 )20-19(12-16)22-23-24(20) 2/h3-12H,1-2H3,(H,25,26); GSBZRCGZLMBSNY-UHFFFAOYSA-N |
Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(= O)O; Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c 4ccccc4C; c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c 4c(cccc4)C)C(=O)O |
1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid |
| 39234 | R4Q | 1 | C24 H21 Cl F N O6 | InChI=1S/C24H21ClFNO6/c1- 13(23(29)27-8-2-3-14(12-2 7)24(30)31)32-16-5-7-18-1 9(11-22(28)33-21(18)10-16 )17-6-4-15(26)9-20(17)25/ h4-7,9-11,13-14H,2-3,8,12 H2,1H3,(H,30,31)/t13-,14- /m1/s1; PFEKWBKJUBCXDT-ZIAGYGMSSA-N |
CC(C(=O)N1CCCC(C1)C(=O)O)Oc2ccc3c(c2)OC( =O)C=C3c4ccc(cc4Cl)F; C[C@@H](Oc1ccc2c(O C(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[C@H ](C4)C(O)=O; C[C@H](C(=O)N1CCC[C@H](C1)C (=O)O)Oc2ccc3c(c2)OC(=O)C=C3c4ccc(cc4Cl) F; C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3C l)c1)C(=O)N4CCC[CH](C4)C(O)=O |
(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid |
| 39235 | R4R | 1 | C24 H27 N3 O2 | InChI=1S/C24H27N3O2/c1-17 (2)24(29)27-15-19(16-28)2 3-21(5-4-6-22(23)27)18-7- 9-20(10-8-18)26-13-11-25( 3)12-14-26/h4-10,15-17H,1 1-14H2,1-3H3; UKTLOAMGFGATOJ-UHFFFAOYSA-N |
CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4 CCN(C)CC4; CC(C)C(=O)n1cc(c2c1cccc2c3ccc (cc3)N4CCN(CC4)C)C=O; CN1CCN(CC1)c1ccc(c c1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C |
4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form |
| 39236 | R4S CHEMBL4640981 |
2 | C18 H22 F N7 O2 | InChI=1S/C18H22FN7O2/c19- 14-7-20-17(22-13-6-21-26( 9-13)3-4-27)23-15(14)25-8 -12-5-18(12,10-25)24-16(2 8)11-1-2-11/h6-7,9,11-12, 27H,1-5,8,10H2,(H,24,28)( H,20,22,23)/t12-,18-/m1/s 1; GYRPAYDYHMZXQT-KZULUSFZSA-N |
n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC (C5CC5)=O)F; c1c(cn(n1)CCO)Nc2ncc(c(n2)N 3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)F; OCCn1cc (Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)C5 CC5)cn1; OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4 C[C@]4(C3)NC(=O)C5CC5)cn1; c1c(cn(n1)CCO )Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5)F |
N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide |
| 39237 | R4T | 1 | C20 H24 F2 N10 O8 P2 S2 | InChI=1S/C20H22F2N10O8P2S 2/c21-9-13-7(37-19(9)31-5 -29-11-15(23)25-3-27-17(1 1)31)1-35-41(33,43)40-14- 8(2-36-42(34,44)39-13)38- 20(10(14)22)32-6-30-12-16 (24)26-4-28-18(12)32/h3-1 0,13-14,19-20H,1-2H2,(H,3 3,43)(H,34,44)(H2,23,25,2 7)(H2,24,26,28)/t7-,8-,9- ,10-,13-,14-,19-,20-,41-, 42-/m1/s1; IAOSONHXVQMOMS-WLDRUBBVSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc7[NH3+ ])S)F)[NH3+]; c1nc(c2c(n1)n(cn2)[C@H]3[C @@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[ C@@H](CO[P@](=O)(O4)S)O[C@H]([C@@H]5F)n6 cnc7c6ncnc7[NH3+])S)F)[NH3+]; [NH3+]c1nc nc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O [C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)( =O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67; [NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S )(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O )O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67 |
9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine |
| 39238 | R4U | 1 | C11 H16 N6 | InChI=1S/C11H16N6/c12-11- 15-9(8-6-13-17-10(8)16-11 )14-7-4-2-1-3-5-7/h6-7H,1 -5H2,(H4,12,13,14,15,16,1 7); IQIULFHBHXKBGP-UHFFFAOYSA-N |
Nc1nc(NC2CCCCC2)c3c[nH]nc3n1; c1c2c(nc(n c2NC3CCCCC3)N)n[nH]1 |
~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
| 39239 | R4V CHEMBL4635625 |
1 | C18 H20 F3 N7 O | InChI=1S/C18H20F3N7O/c1-9 -12-7-28(8-17(9,12)26-15( 29)11-3-18(11,20)21)14-13 (19)5-22-16(25-14)24-10-4 -23-27(2)6-10/h4-6,9,11-1 2H,3,7-8H2,1-2H3,(H,26,29 )(H,22,24,25)/t9-,11+,12+ ,17+/m1/s1; VFTQZQGHFFDMQS-RSNHQYPWSA-N |
CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)N C(=O)C5CC5(F)F; n1c(ncc(c1N3CC2C(C2C)(C3 )NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C; C[C@@H ]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c 4)C)F)NC(=O)[C@@H]5CC5(F)F; C[C@@H]1[C@@ H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(N c5cnn(C)c5)ncc4F; C[CH]1[CH]2CN(C[C]12NC (=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F |
(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
| 39240 | R4W ZINC000002560633 |
2 | C3 H8 O2 S | InChI=1S/C3H8O2S/c1-3-6(2 ,4)5/h3H2,1-2H3; YBJCDTIWNDBNTM-UHFFFAOYSA-N |
CCS(=O)(=O)C; CC[S](C)(=O)=O | 1-methylsulfonylethane; trans-3,4-dihydroxysulfolane; ethyl methyl sulfone |
| 39241 | R4X | 2 | C22 H21 Cl N4 O3 S | InChI=1S/C22H21ClN4O3S/c2 3-17-7-6-16-13-27(31(29,3 0)26-8-3-9-26)14-20(19(16 )10-17)22(28)25-21-12-24- 11-15-4-1-2-5-18(15)21/h1 -2,4-7,10-12,20H,3,8-9,13 -14H2,(H,25,28)/t20-/m1/s 1; DAHOAXWCUDTPIS-HXUWFJFHSA-N |
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc( cc4)Cl)S(=O)(=O)N5CCC5; c1ccc2c(c1)cncc2 NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC 5; Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34 )c2c1)[S](=O)(=O)N5CCC5; Clc1ccc2CN(C[C@ @H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O )N5CCC5; O=S(=O)(N1CCC1)N1Cc2ccc(Cl)cc2C (C1)C(=O)Nc1cncc2ccccc21 |
(4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39242 | R4Y CHEMBL4638906 |
1 | C19 H21 F N8 O2 | InChI=1S/C19H21FN8O2/c20- 15-7-22-18(24-13-6-23-28( 9-13)1-2-29)25-16(15)27-8 -12-4-19(12,10-27)26-17(3 0)14-3-11(14)5-21/h6-7,9, 11-12,14,29H,1-4,8,10H2,( H,26,30)(H,22,24,25)/t11- ,12-,14+,19-/m1/s1; OCNRQCROIYCWQL-NTHKCUKCSA-N |
c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC (=O)C5CC5C#N)F; OCCn1cc(Nc2ncc(F)c(n2)N3 C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1; c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@ ]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F; N(c1cnn (CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5 C(C#N)C5)=O; OCCn1cc(Nc2ncc(F)c(n2)N3C[C @H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn 1 |
(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
| 39243 | R4Z | 2 | C12 H10 O3 | InChI=1S/C12H10O3/c1-2-7- 5-9-8(3-4-11(9)13)10(6-7) 12(14)15/h3-6H,2H2,1H3,(H ,14,15); XWFSVEPQDLTABF-UHFFFAOYSA-N |
CCc1cc(C(O)=O)c2C=CC(=O)c2c1; CCc1cc2c(c (c1)C(=O)O)C=CC2=O |
6-ethyl-1-oxidanylidene-indene-4-carboxylic acid |
| 39244 | R50 | 1 | C22 H25 N3 O | InChI=1S/C22H25N3O/c1-14( 2)22(26)25-12-15(3)21-19( 10-23-11-20(21)25)17-5-6- 18-13-24(4)8-7-16(18)9-17 /h5-6,9-12,14H,7-8,13H2,1 -4H3; LCCGCNQOVLMABP-UHFFFAOYSA-N |
CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc 2c1; CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN( C)CCc4c3; Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CC N(C4)C)C(=O)C(C)C |
2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form |
| 39245 | R51 DB02053 |
0 | C5 H11 O8 P | InChI=1/C5H11O8P/c6-1-3(7 )5(9)4(8)2-13-14(10,11)12 /h1,3-5,7-9H,2H2,(H2,10,1 1,12)/t3-,4+,5-/m0/s1/f/h 10-11H; PPQRONHOSHZGFQ-UYXRDBCVDR |
C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O ; O=P(O)(O)OCC(O)C(O)C(O)C=O; O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@@H](O)C=O; O[CH]( CO[P](O)(O)=O)[CH](O)[CH](O)C=O; C(C(C(C (C=O)O)O)O)OP(=O)(O)O |
5-O-phosphono-D-ribose |
| 39246 | R52 DB02053 ZINC000022116391 |
17 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h1,3-5,7-9H,2H2,(H2,10, 11,12)/t3-,4+,5-/m0/s1; PPQRONHOSHZGFQ-LMVFSUKVSA-N |
C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O ; O=P(O)(O)OCC(O)C(O)C(O)C=O; O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@@H](O)C=O; O[CH]( CO[P](O)(O)=O)[CH](O)[CH](O)C=O; C(C(C(C (C=O)O)O)O)OP(=O)(O)O |
5-O-phosphono-D-ribose |
| 39247 | R53 CHEMBL5288212 |
1 | C18 H16 Cl2 N4 O4 S | InChI=1S/C18H16Cl2N4O4S/c 1-8-12(19)13(20)15(21-8)1 6(25)23-18-22-14-10(24-2- 4-28-5-3-24)6-9(17(26)27) 7-11(14)29-18/h6-7,21H,2- 5H2,1H3,(H,26,27)(H,22,23 ,25); XMRMYIYEEWALOZ-UHFFFAOYSA-N |
Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(= O)O)N4CCOCC4)Cl)Cl; Cc1[nH]c(C(=O)Nc2sc3 cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl |
2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid |
| 39248 | R54 | 0 | C29 H33 N O2 | InChI=1S/C29H33NO2/c1-21- 6-5-17-30(21)18-19-32-26- 13-9-23(10-14-26)29-27(22 -7-3-2-4-8-22)15-11-24-20 -25(31)12-16-28(24)29/h2- 4,7-10,12-14,16,20-21,27, 29,31H,5-6,11,15,17-19H2, 1H3/t21-,27+,29-/m0/s1; MMWIJVMRMZLIPV-PEXXQYNDSA-N |
C[C@H]1CCCN1CCOc2ccc(cc2)[C@H]3[C@H](CCc 4cc(O)ccc34)c5ccccc5; CC1CCCN1CCOc2ccc(c c2)C4c3ccc(O)cc3CCC4c5ccccc5; C[C@H]1CCC N1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC[C@@H]3 c5ccccc5)O; C[CH]1CCCN1CCOc2ccc(cc2)[CH] 3[CH](CCc4cc(O)ccc34)c5ccccc5; CC1CCCN1C COc2ccc(cc2)C3c4ccc(cc4CCC3c5ccccc5)O |
(5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| 39249 | R55 CHEMBL1188712 ZINC000014948586 |
1 | C33 H39 N5 O4 | InChI=1S/C33H39N5O4/c1-33 (2)13-18-38(19-14-33)25-9 -10-29(39)26(20-25)30(40) 22-5-7-23(8-6-22)31(41)36 -27-4-3-15-35-21-28(27)37 -32(42)24-11-16-34-17-12- 24/h5-12,16-17,20,27-28,3 5,39H,3-4,13-15,18-19,21H 2,1-2H3,(H,36,41)(H,37,42 )/t27-,28-/m1/s1; YGHLZBJWLNYECG-VSGBNLITSA-N |
CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc 3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 ; CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc( cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5; CC1(CCN(CC1)c2ccc(c(c2)C(=O)c3ccc(cc3)C (=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C; O=C(c1 ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3 cc(ccc3O)N4CCC(CC4)(C)C; CC1(CCN(CC1)c2c cc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCN C[C@H]4NC(=O)c5ccncc5)O)C |
N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE |
| 39250 | R56 CHEMBL1180303 ZINC000003832085 |
2 | C19 H28 N6 O4 S2 | InChI=1S/C19H28N6O4S2/c20 -19(21)23-10-4-9-22-17(26 )15-11-30-16-8-7-14(18(27 )25(15)16)24-31(28,29)12- 13-5-2-1-3-6-13/h1-3,5-6, 14-16,24H,4,7-12H2,(H,22, 26)(H4,20,21,23)/t14-,15+ ,16+/m1/s1; SOIIHESTBYNJRH-PMPSAXMXSA-N |
c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2 =O)[C@@H](CS3)C(=O)NCCCNC(=N)N; NC(=N)NC CCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O) (=O)Cc3ccccc3)C(=O)N12; O=S(=O)(NC2C(=O) N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3cccc c3; NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N [S](=O)(=O)Cc3ccccc3)C(=O)N12; c1ccc(cc1 )CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCC NC(=N)N |
5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE |
| 39251 | R57 CHEMBL4444439 ZINC000219657046 |
2 | C18 H13 F4 N3 O3 | InChI=1S/C18H13F4N3O3/c1- 28-14-5-2-9(6-11(14)19)8- 23-16-15(17(26)27)24-12-4 -3-10(18(20,21)22)7-13(12 )25-16/h2-7H,8H2,1H3,(H,2 3,25)(H,26,27); JKKOLPWDKQDVJE-UHFFFAOYSA-N |
FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc( OC)c(F)c3; COc1ccc(CNc2nc3cc(ccc3nc2C(O) =O)C(F)(F)F)cc1F; COc1ccc(cc1F)CNc2c(nc3 ccc(cc3n2)C(F)(F)F)C(=O)O |
3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
| 39252 | R58 CHEMBL4453294 ZINC000219656949 |
2 | C19 H16 F3 N3 O3 | InChI=1S/C19H16F3N3O3/c1- 2-28-13-6-3-11(4-7-13)10- 23-17-16(18(26)27)24-14-8 -5-12(19(20,21)22)9-15(14 )25-17/h3-9H,2,10H2,1H3,( H,23,25)(H,26,27); GGCSQMNZKHRBJW-UHFFFAOYSA-N |
CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F) F)cc1; CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C (F)(F)F)C(=O)O; FC(F)(F)c1cc2nc(c(nc2cc1 )C(=O)O)NCc3ccc(OCC)cc3 |
3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid |
| 39253 | R59 CHEMBL4169182 |
2 | C15 H18 N2 O3 S | InChI=1S/C15H18N2O3S/c1-9 (8-21)14(18)17-13(15(19)2 0)6-10-7-16-12-5-3-2-4-11 (10)12/h2-5,7,9,13,16,21H ,6,8H2,1H3,(H,17,18)(H,19 ,20)/t9-,13+/m1/s1; ZOUTYVWHWSUKPL-RNCFNFMXSA-N |
CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O; C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2 )C(=O)O; C[C@H](CS)C(=O)N[C@@H](Cc1c[nH] c2ccccc12)C(O)=O; C[CH](CS)C(=O)N[CH](Cc 1c[nH]c2ccccc12)C(O)=O |
(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid |
| 39254 | R5A | 1 | C45 H61 N7 O Ru | InChI=1S/C25H27N3O.C10H18 N2.C10H16N2.Ru/c1-28(2)21 -10-6-11-22(18-21)29-17-5 -3-4-8-19-14-16-27-25-23( 19)13-12-20-9-7-15-26-24( 20)25;2*1-3-7-11-9(5-1)10 -6-2-4-8-12-10;/h6-7,9-16 ,18H,3-5,8,17H2,1-2H3;9-1 0H,1-8H2;1,5,9-10H,2-4,6- 8H2;/q3*-2;+6/t;;9-,10?;/ m..0./s1; OFQWDKBBGJMSTH-OTMKLFJJSA-N |
CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4 =C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1C 1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCC2=C3C =CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[C@ H]8[C@H]9CCCCN69)N%10CCCC[C@@H]%10[C@@H] %11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCC2=C 3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[ CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C =CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCCCC4= C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C( C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 |
RUTHENIUM WIRE, 5 CARBON LINKER; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
| 39255 | R5B | 1 | C45 H61 N7 O Ru | InChI=1S/C25H27N3O.C10H18 N2.C10H16N2.Ru/c1-28(2)21 -10-6-11-22(18-21)29-17-5 -3-4-8-19-14-16-27-25-23( 19)13-12-20-9-7-15-26-24( 20)25;2*1-3-7-11-9(5-1)10 -6-2-4-8-12-10;/h6-7,9-16 ,18H,3-5,8,17H2,1-2H3;9-1 0H,1-8H2;1,5,9-10H,2-4,6- 8H2;/q3*-2;+6; OFQWDKBBGJMSTH-UHFFFAOYSA-N |
CN(C)c1cccc(OCCCCCC2=C3C=CC4=CC=CN5C4=C3 N(C=C2)[Ru]567(N8CCCC[C@@H]8[C@@H]9CCCCN 69)N%10CCCC[C@@H]%10[C@@H]%11C=CCCN7%11) c1; CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=C N5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCC CC1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCC2 =C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCC C[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%1 1C=CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCCCC 4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7 C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC% 10 |
RUTHENIUM WIRE WC5; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
| 39256 | R5C CHEMBL591439 ZINC000001841125 |
2 | C10 H11 N O4 | InChI=1S/C10H11NO4/c1-2-3 -10(12)15-9-6-4-8(5-7-9)1 1(13)14/h4-7H,2-3H2,1H3; DVDUMIQZEUTAGK-UHFFFAOYSA-N |
CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O; CCCC(=O )Oc1ccc(cc1)[N+](=O)[O-] |
(4-nitrophenyl) butanoate |
| 39257 | R5D CHEMBL4644138 |
1 | C19 H21 F N8 O2 | InChI=1S/C19H21FN8O2/c20- 15-7-22-18(24-13-6-23-28( 9-13)1-2-29)25-16(15)27-8 -12-4-19(12,10-27)26-17(3 0)14-3-11(14)5-21/h6-7,9, 11-12,14,29H,1-4,8,10H2,( H,26,30)(H,22,24,25)/t11- ,12+,14+,19+/m0/s1; OCNRQCROIYCWQL-QULAYQROSA-N |
c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC (=O)C5CC5C#N)F; OCCn1cc(Nc2ncc(F)c(n2)N3 C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1; c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@ ]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)F; OCCn1cc (Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O) [C@@H]5C[C@H]5C#N)cn1; N(c1cnn(CCO)c1)c2 nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)= O |
(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide |
| 39258 | R5F CHEMBL1303 DB05271 ZINC000000004028 |
5 | C19 H25 N O S | InChI=1S/C19H25NOS/c1-2-1 1-20(12-10-17-6-4-13-22-1 7)16-8-9-18-15(14-16)5-3- 7-19(18)21/h3-7,13,16,21H ,2,8-12,14H2,1H3/t16-/m0/ s1; KFQYTPMOWPVWEJ-INIZCTEOSA-N |
CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2; CCCN(C Cc1sccc1)[CH]2CCc3c(O)cccc3C2; CCCN(CCc1 sccc1)[C@H]2CCc3c(O)cccc3C2; CCCN(CCc1cc cs1)[C@H]2CCc3c(cccc3O)C2 |
Rotigotine; (6~{S})-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol |
| 39259 | R5G | 3 | C17 H15 N3 O4 | InChI=1S/C17H15N3O4/c21-1 6(18-23)13-3-1-11(2-4-13) 10-20-8-7-12-5-6-14(9-15( 12)20)17(22)19-24/h1-9,23 -24H,10H2,(H,18,21)(H,19, 22); IRJZGNPPEWBPKI-UHFFFAOYSA-N |
ONC(=O)c1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1 ; c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O) NO; c2cc1c(cc(C(=O)NO)cc1)n2Cc3ccc(C(NO) =O)cc3 |
N-hydroxy-1-{[4-(hydroxycarbamoyl)phenyl]methyl}-1H-indole-6-carboxamide |
| 39260 | R5H | 2 | C23 H23 Cl N4 O4 S | InChI=1S/C23H23ClN4O4S/c1 -32-18-12-28(13-18)33(30, 31)27-11-16-6-7-17(24)8-2 0(16)21(14-27)23(29)26-22 -10-25-9-15-4-2-3-5-19(15 )22/h2-10,18,21H,11-14H2, 1H3,(H,26,29)/t21-/m1/s1; BOBUOSCSQDEHLU-OAQYLSRUSA-N |
COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O )Nc4cncc5c4cccc5)Cl; COC1CN(C1)S(=O)(=O) N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 ; COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H]( C2)C(=O)Nc4cncc5c4cccc5)Cl; COC1CN(C1)[S ](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5 cc(Cl)ccc5C2; COC1CN(C1)[S](=O)(=O)N2C[C @@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39261 | R5I ZINC000085426477 |
2 | C15 H22 N4 O15 P2 | InChI=1S/C15H22N4O15P2/c2 0-8-5(32-14(10(8)22)19-4- 18-7-12(19)16-3-17-13(7)2 4)1-30-35(26,27)34-36(28, 29)31-2-6-9(21)11(23)15(2 5)33-6/h3-6,8-11,14-15,20 -23,25H,1-2H2,(H,26,27)(H ,28,29)(H,16,17,24)/t5-,6 -,8-,9-,10-,11-,14-,15-/m 1/s1; GKBLKKRZILWFNP-KEOHHSTQSA-N |
O[C@@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC [C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O )NC=Nc34)[C@@H](O)[C@H]1O; c1nc2c(n1C3C( C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O )O)O)O)O)N=CNC2=O; O[CH]1O[CH](CO[P](O)( =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O; c1nc2 c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H]( O4)O)O)O)O)O)N=CNC2=O |
inosine diphosphate ribose |
| 39262 | R5K | 1 | C26 H40 Cl N7 O3 | InChI=1S/C26H40ClN7O3/c27 -19-7-9-20(10-8-19)32-23( 36)24(37)33-21-11-14-26(1 2-3-1-4-13-26)34(18-21)17 -16-30-22(35)6-2-5-15-31- 25(28)29/h7-10,21H,1-6,11 -18H2,(H,30,35)(H,32,36)( H,33,37)(H4,28,29,31)/t21 -/m1/s1; CGZSMDJLUHVSDB-OAQYLSRUSA-N |
c1cc(ccc1NC(=O)C(=O)NC2CCC3(CCCCC3)N(C2) CCNC(=O)CCCCNC(=N)N)Cl; NC(=N)NCCCCC(=O) NCCN1C[CH](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc (Cl)cc3; [H]/N=C(\N)/NCCCCC(=O)NCCN1C[C@ @H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(cc3)Cl ; Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2) N(C1)CCNC(=O)CCCCNC(=N)N; NC(=N)NCCCCC(= O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc 3ccc(Cl)cc3 |
N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide |
| 39263 | R5N | 2 | Ni O39 Si W11 | InChI=1S/Ni.O4Si.11H2O.24 O.11W/c;1-5(2,3)4;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;/h;;11*1H2;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;/q;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;11* +1/p-11; NFRBJSCBUWDZIL-UHFFFAOYSA-C |
[O][W]1234O[Ni]56O[W]78(O1)(O2[Si]91O2%1 0[W]%11%12(O5)(O[W]5%13(O6)(O96[W]9(O7)( O5)(O[W]57(O8)(O11[W]8(O3)(O5)(O[W]2(O4) (O%11)(O[W]%102(O%12)(O[W]6(O%13)(O9)(O[ W]1(O8)(O7)(O2)[O])[O])[O])[O])[O])[O])[ O])[O])[O])[O]; O.O.O.O.O.O.O.O.O.O.O.O1 [Si@@]23[O]45[W]678O[Ni@]9%10O[W]%11%12O [W]1%13(O9)O[W]%14%15%16O[W]%17(O%10)(O6 )O[W]%18(O%14)(O[W]4%19(O7)O[W]5(O%11)(O 8)O[W]%20%21(O%12)O[W]%22(O%13)(O%15)O[W ](O%20)(O%19)(O%18)[O]2%21%22)[O]3%16%17 ; O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W] 678O[Ni]9%10O[W]%11%12O[W]1%13(O9)O[W]%1 4%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[ W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12 )O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%1 8)[O]2%21%22)[O]3%16%17 |
Ni-substituted Keggin silicotungstate |
| 39264 | R5O | 2 | C21 H20 Cl N3 O5 S | InChI=1S/C21H20ClN3O5S/c1 -29-21(7-8-30-19-6-4-14(2 2)9-17(19)21)20(26)24-18- 12-23-11-13-3-5-15(10-16( 13)18)25-31(2,27)28/h3-6, 9-12,25H,7-8H2,1-2H3,(H,2 4,26)/t21-/m0/s1; OANVIGJLLAVHQQ-NRFANRHFSA-N |
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc c(N[S](C)(=O)=O)cc34; CO[C]1(CCOc2ccc(Cl )cc12)C(=O)Nc3cncc4ccc(N[S](C)(=O)=O)cc3 4; COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3 cc(cc4)NS(=O)(=O)C; CO[C@]1(CCOc2c1cc(cc 2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C; CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1(CCOc 2ccc(Cl)cc21)OC |
(4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39265 | R5P DB02053 ZINC000022116391 |
60 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-1-3( 7)5(9)4(8)2-13-14(10,11)1 2/h1,3-5,7-9H,2H2,(H2,10, 11,12)/t3-,4+,5-/m0/s1; PPQRONHOSHZGFQ-LMVFSUKVSA-N |
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)C =O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C= O; O=P(OCC(O)C(O)C(O)C=O)(O)O; C(C(C(C(C =O)O)O)O)OP(=O)(O)O |
RIBOSE-5-PHOSPHATE |
| 39266 | R5Q | 4 | Co O39 Si W11 | InChI=1S/Co.O4Si.11H2O.24 O.11W/c;1-5(2,3)4;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;/h;;11*1H2;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;/q;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;11* +1/p-11; PZBNXNLUTDRXAM-UHFFFAOYSA-C |
O.O.O.O.O.O.O.O.O.O.O.O1[Si]23[O]45[W]67 8O[Co]9%10O[W]%11%12O[W]1%13(O9)O[W]%14% 15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O[W] 4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%12)O [W]%22(O%13)(O%15)O[W](O%20)(O%19)(O%18) [O]2%21%22)[O]3%16%17; [O][W]1234O[Co]56 O[W]78(O1)(O2[Si]91O2%10[W]%11%12(O5)(O[ W]5%13(O6)(O96[W]9(O7)(O5)(O[W]57(O8)(O1 1[W]8(O3)(O5)(O[W]2(O4)(O%11)(O[W]%102(O %12)(O[W]6(O%13)(O9)(O[W]1(O8)(O7)(O2)[O ])[O])[O])[O])[O])[O])[O])[O])[O])[O]; O .O.O.O.O.O.O.O.O.O.O.O1[Si@@]23[O]45[W]6 78O[Co@@]9%10O[W]%11%12O[W]1%13(O9)O[W]% 14%15%16O[W]%17(O%10)(O6)O[W]%18(O%14)(O [W]4%19(O7)O[W]5(O%11)(O8)O[W]%20%21(O%1 2)O[W]%22(O%13)(O%15)O[W](O%20)(O%19)(O% 18)[O]2%21%22)[O]3%16%17 |
Co-substituted Keggin silicotungstate |
| 39267 | R5R CHEMBL911 DB00425 ZINC000000003876 |
12 | C19 H21 N3 O | InChI=1S/C19H21N3O/c1-13- 5-8-15(9-6-13)19-16(11-18 (23)21(3)4)22-12-14(2)7-1 0-17(22)20-19/h5-10,12H,1 1H2,1-4H3; ZAFYATHCZYHLPB-UHFFFAOYSA-N |
Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)CC(=O)N(C)C ; CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3 ; CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)c c1 |
Zolpidem |
| 39268 | R5S | 2 | C23 H26 N8 | InChI=1S/C23H26N8/c24-9-1 -13-31-15-18(14-27-31)21- 20-8-12-26-22(20)30-23(29 -21)28-19-4-2-16(3-5-19)1 7-6-10-25-11-7-17/h2-5,14 -15,17,25H,1,6-8,10-13H2, (H2,26,28,29,30); LADBWLAFXFHONI-UHFFFAOYSA-N |
N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)n c5NCCc25; N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc 3c(c4cnn(CCC#N)c4)n5; c1cc(ccc1C2CCNCC2) Nc3nc(c4c(n3)NCC4)c5cnn(c5)CCC#N |
3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
| 39269 | R5T ZINC000223256046 |
13 | C16 H20 N4 O4 | InChI=1S/C16H20N4O4/c1-16 (2,3)24-15(22)18-13(14(21 )19-23)11-5-7-12(8-6-11)2 0-10-4-9-17-20/h4-10,13,2 3H,1-3H3,(H,18,22)(H,19,2 1)/t13-/m0/s1; PGHJYUATTUXMSH-ZDUSSCGKSA-N |
CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2) C(=O)NO; CC(C)(C)OC(=O)NC(c1ccc(cc1)n2cc cn2)C(=O)NO; CC(C)(C)OC(=O)N[CH](C(=O)NO )c1ccc(cc1)n2cccn2; CC(C)(C)OC(=O)N[C@H] (C(=O)NO)c1ccc(cc1)n2cccn2; O=C(OC(C)(C) C)NC(c1ccc(cc1)n2nccc2)C(=O)NO |
tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate |
| 39270 | R5V ZINC000223256123 |
1 | C16 H20 N4 O3 | InChI=1S/C16H20N4O3/c1-16 (2,3)15(22)18-13(14(21)19 -23)11-5-7-12(8-6-11)20-1 0-4-9-17-20/h4-10,13,23H, 1-3H3,(H,18,22)(H,19,21)/ t13-/m1/s1; CUWFEJVIZZQNCM-CYBMUJFWSA-N |
O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C) C; CC(C)(C)C(=O)NC(c1ccc(cc1)n2cccn2)C(= O)NO; CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cc cn2)C(=O)NO; CC(C)(C)C(=O)N[CH](C(=O)NO) c1ccc(cc1)n2cccn2; CC(C)(C)C(=O)N[C@@H]( C(=O)NO)c1ccc(cc1)n2cccn2 |
N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide |
| 39271 | R5W | 1 | C15 H18 N6 O | InChI=1S/C15H18N6O/c1-3-4 -8-15(19-20-15)9-7-13(22) 16-12-6-5-10-21-11(2)17-1 8-14(12)21/h1,5-6,10,19-2 0H,4,7-9H2,2H3,(H,16,22); ORABFPNDOBHUSL-UHFFFAOYSA-N |
Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C; Cc1n nc2n1cccc2NC(=O)CCC3(CCC#C)NN3 |
3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide; 3-(3-but-3-ynyl-1,2-diaziridin-3-yl)-~{N}-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide |
| 39272 | R5X ZINC000223256198 |
13 | C18 H17 N5 O3 | InChI=1S/C18H17N5O3/c19-1 4-4-1-3-13(11-14)17(24)21 -16(18(25)22-26)12-5-7-15 (8-6-12)23-10-2-9-20-23/h 1-11,16,26H,19H2,(H,21,24 )(H,22,25)/t16-/m1/s1; MDRSEUSHAKMGJK-MRXNPFEDSA-N |
c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C (=O)NO; Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO) c2ccc(cc2)n3cccn3; c1cc(cc(c1)N)C(=O)N[C @H](c2ccc(cc2)n3cccn3)C(=O)NO; Nc1cccc(c 1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3; O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc( N)c3 |
3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide |
| 39273 | R5Y CHEMBL4745155 |
2 | C24 H27 N7 | InChI=1S/C24H27N7/c1-2-3- 14-31-16-19(15-27-31)22-2 1-10-13-26-23(21)30-24(29 -22)28-20-6-4-17(5-7-20)1 8-8-11-25-12-9-18/h2,4-7, 10,13,15-16,18,25H,1,3,8- 9,11-12,14H2,(H2,26,28,29 ,30); OZUDWDBQZJPKOG-UHFFFAOYSA-N |
C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(c c4)C5CCNCC5; C=CCCn1cc(cn1)c2nc(Nc3ccc(c c3)C4CCNCC4)nc5[nH]ccc25; c2c(ccc(C1CCNC C1)c2)Nc5nc(c3cn(CC\C=C)nc3)c4ccnc4n5 |
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| 39274 | R5Z | 3 | C27 H34 N2 O3 | InChI=1S/C27H34N2O3/c1-27 (2)25(28-29(26(27)30)22-1 3-9-4-5-10-14-22)21-15-16 -23(31-3)24(19-21)32-18-1 7-20-11-7-6-8-12-20/h6-8, 11-12,15-19,22,25,28H,4-5 ,9-10,13-14H2,1-3H3/b18-1 7+/t25-/m1/s1; BLCIWONGZBCOBH-NUOQETRUSA-N |
COc1ccc(cc1OC=Cc2ccccc2)[CH]3NN(C4CCCCCC 4)C(=O)C3(C)C; COc1ccc(cc1O\C=C\c2ccccc2 )[C@H]3NN(C4CCCCCC4)C(=O)C3(C)C; CC1(C(N N(C1=O)C2CCCCCC2)c3ccc(c(c3)OC=Cc4ccccc4 )OC)C; CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c 3)O/C=C/c4ccccc4)OC)C |
1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one; 2-cycloheptyl-5-[4-methoxy-3-[(~{E})-2-phenylethenoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
| 39275 | R60 ZINC000096426181 |
4 | C11 H10 F N O2 | InChI=1S/C11H10FNO2/c1-13 (2)11(14)9-6-7-4-3-5-8(12 )10(7)15-9/h3-6H,1-2H3; ASMPIWMZHMGTON-UHFFFAOYSA-N |
CN(C)C(=O)c1oc2c(F)cccc2c1; CN(C)C(=O)c1 cc2cccc(c2o1)F |
7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide |
| 39276 | R61 | 2 | C26 H29 F3 N6 O2 S | InChI=1S/C26H29F3N6O2S/c1 -16-15-30-26(32-19-12-21( 28)24(22(29)13-19)17-6-9- 34(2)10-7-17)33-25(16)31- 18-4-5-20(27)23(14-18)35- 8-3-11-38(35,36)37/h4-5,1 2-15,17H,3,6-11H2,1-2H3,( H2,30,31,32,33); YFAXWSXYQLAMER-UHFFFAOYSA-N |
c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)C C2)c(c3)F)F)n4)N5CCCS5(=O)=O)F; Cc1cnc(n c1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c( c4)F)C5CCN(CC5)C)F; CN1CCC(CC1)c2c(F)cc( Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O )n3)cc2F |
2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione |
| 39277 | R62 | 2 | C21 H22 N2 O2 | InChI=1S/C21H22N2O2/c1-20 (2)11-12-21(3,4)18-17(20) 22-13-16(23-18)10-7-14-5- 8-15(9-6-14)19(24)25/h5-6 ,8-9,13H,11-12H2,1-4H3,(H ,24,25); BUYUFJZVMVFQLQ-UHFFFAOYSA-N |
CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)( C)C)C; CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3cc c(cc3)C(O)=O |
4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid |
| 39278 | R63 CHEMBL1256850 ZINC000002516023 |
16 | C17 H18 N2 O4 | InChI=1S/C17H18N2O4/c1-5- 9-15-10-6-13(21-2)14(22-3 )7-11(10)19-12(15)8-18-16 (9)17(20)23-4/h6-8,19H,5H 2,1-4H3; GADIKQPUNWAMEB-UHFFFAOYSA-N |
CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)O C; CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC) OC; O=C(OC)c1ncc2[NH]c3cc(OC)c(OC)cc3c2c 1CC |
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate |
| 39279 | R64 CHEMBL355497 DB03062 ZINC000003581083 |
3 | C23 H24 N4 O3 | InChI=1S/C23H24N4O3/c1-16 -20-18(29-13-5-10-25-15-1 7-6-4-9-24-14-17)7-3-8-19 (20)30-22(16)21(28)23-26- 11-12-27(23)2/h3-4,6-9,11 -12,14,25H,5,10,13,15H2,1 -2H3; VZBQJKIOAOUYJL-UHFFFAOYSA-N |
O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3 c4C; Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O) c4nccn4C; Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc 4cccnc4)c3c2C |
(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE |
| 39280 | R66 | 2 | C19 H15 Cl N2 O2 | InChI=1S/C19H15ClN2O2/c20 -15-6-3-5-14(10-15)19(24) 8-9-22(18(19)23)17-12-21- 11-13-4-1-2-7-16(13)17/h1 -7,10-12,24H,8-9H2/t19-/m 1/s1; YJEUVMCEEMSKGZ-LJQANCHMSA-N |
c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl )O; c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4ccc c(c4)Cl)O; O[C]1(CCN(C1=O)c2cncc3ccccc23 )c4cccc(Cl)c4; O[C@]1(CCN(C1=O)c2cncc3cc ccc23)c4cccc(Cl)c4; Clc1cccc(c1)C1(O)CCN (c2cncc3ccccc23)C1=O |
(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one |
| 39281 | R67 | 4 | C4 H6 O5 S | InChI=1S/C4H6O5S/c1-10(8, 9)2-3(5)4(6)7/h2H2,1H3,(H ,6,7); KHOMRFGIBYBMCN-UHFFFAOYSA-N |
CS(CC(=O)C(O)=O)(=O)=O; C[S](=O)(=O)CC(= O)C(O)=O; CS(=O)(=O)CC(=O)C(=O)O |
3-(methylsulfonyl)-2-oxopropanoic acid |
| 39282 | R68 ZINC000014948570 |
2 | C33 H38 F N5 O4 | InChI=1S/C33H38FN5O4/c1-3 3(2)14-4-16-37-30(33)23-1 0-11-26(40)27(28(23)34)29 (41)20-6-8-21(9-7-20)31(4 2)38-24-5-3-15-36-19-25(2 4)39-32(43)22-12-17-35-18 -13-22/h6-13,17-18,24-25, 30,36-37,40H,3-5,14-16,19 H2,1-2H3,(H,38,42)(H,39,4 3)/t24-,25-,30+/m1/s1; LLDRWTNKJQFSDC-KQZWIPHESA-N |
CC1(CCCN[C@H]1c2ccc(c(c2F)C(=O)c3ccc(cc3 )C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5) O)C; CC1(C)CCCN[CH]1c2ccc(O)c(c2F)C(=O)c 3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5cc ncc5; CC1(C)CCCN[C@H]1c2ccc(O)c(c2F)C(=O )c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O )c5ccncc5; CC1(CCCNC1c2ccc(c(c2F)C(=O)c3 ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O) C; O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc 2)C(=O)c3c(O)ccc(c3F)C4NCCCC4(C)C |
N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE |
| 39283 | R69 CHEMBL1188538 ZINC000013607062 |
2 | C28 H31 N5 O4 | InChI=1S/C28H31N5O4/c1-33 (2)21-9-10-25(34)22(16-21 )26(35)18-5-7-19(8-6-18)2 7(36)31-23-4-3-13-30-17-2 4(23)32-28(37)20-11-14-29 -15-12-20/h5-12,14-16,23- 24,30,34H,3-4,13,17H2,1-2 H3,(H,31,36)(H,32,37)/t23 -,24-/m1/s1; NYQLXXDGJNYPPH-DNQXCXABSA-N |
CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[ CH]3CCCNC[CH]3NC(=O)c4ccncc4; CN(C)c1ccc (O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCN C[C@H]3NC(=O)c4ccncc4; CN(C)c1ccc(c(c1)C (=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccn cc4)O; CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C( =O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O; O=C(c1cc(N(C)C)ccc1O)c2ccc(cc2)C(=O)NC4C CCNCC4NC(=O)c3ccncc3 |
N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE |
| 39284 | R6A | 1 | C46 H63 N7 O Ru | InChI=1S/C26H29N3O.C10H18 N2.C10H16N2.Ru/c1-29(2)22 -11-7-12-23(19-22)30-18-6 -4-3-5-9-20-15-17-28-26-2 4(20)14-13-21-10-8-16-27- 25(21)26;2*1-3-7-11-9(5-1 )10-6-2-4-8-12-10;/h7-8,1 0-17,19H,3-6,9,18H2,1-2H3 ;9-10H,1-8H2;1,5,9-10H,2- 4,6-8H2;/q3*-2;+6/t;;9?,1 0-;/m..1./s1; RKXMPCOTPJFIKP-AYJQSNJMSA-N |
CN(C)c1cccc(c1)OCCCCCCC2=C3C=CC4=CC=CN5C 4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC1 C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCC2=C 3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[ C@@H]8[C@@H]9CCCCN69)N%10CCCC[C@@H]%10[C @H]%11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCC C2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8C CCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH] %11C=CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCCC CCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11 (N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CC CC%10 |
RUTHENIUM WIRE, 6 CARBON LINKER; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
| 39285 | R6B | 2 | C23 H27 N O2 | InChI=1S/C23H27NO2/c1-16( 2)24-14-13-23(3,4)20-15-1 9(10-11-21(20)24)18-8-5-1 7(6-9-18)7-12-22(25)26/h5 -12,15-16H,13-14H2,1-4H3, (H,25,26)/b12-7+; CBXGBVMKROHWAL-KPKJPENVSA-N |
CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O) O)(C)C; CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3) /C=C/C(=O)O)(C)C; CC(C)N1CCC(C)(C)c2cc(c cc12)c3ccc(\C=C\C(O)=O)cc3; CC(C)N1CCC(C )(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3 |
(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid |
| 39286 | R6C DB04770 ZINC000006358639 |
1 | C19 H25 N5 O2 | InChI=1S/C19H25N5O2/c1-4- 15(10-25)21-19-22-17-16(2 0-12-24(17)13(2)3)18(23-1 9)26-11-14-8-6-5-7-9-14/h 5-9,12-13,15,25H,4,10-11H 2,1-3H3,(H,21,22,23)/t15- /m1/s1; HGADNQLEUZSUEJ-OAHLLOKOSA-N |
CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C ; n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3cccc c3; CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C )C)c3n1; CC[C@H](CO)Nc1nc(OCc2ccccc2)c3n cn(C(C)C)c3n1; CC[C@H](CO)Nc1nc2c(c(n1)O Cc3ccccc3)ncn2C(C)C |
(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL; O6-(R)-ROSCOVITINE; R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL |
| 39287 | R6D CHEMBL3986824 DB14770 |
2 | C23 H25 N9 O | InChI=1S/C23H25N9O/c24-21 -12-25-11-19(28-21)20-13- 32-6-5-26-23(32)22(29-20) 27-16-1-3-17(4-2-16)30-7- 9-31(10-8-30)18-14-33-15- 18/h1-6,11-13,18H,7-10,14 -15H2,(H2,24,28)(H,27,29); XCIGZBVOUQVIPI-UHFFFAOYSA-N |
c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5C CN(CC5)C6COC6; Nc1cncc(n1)c2cn3ccnc3c(Nc 4ccc(cc4)N5CCN(CC5)C6COC6)n2; c1(nc(c2nc cn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc (n6)N |
6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine; GS-9876 |
| 39288 | R6E ZINC000002547631 |
0 | C10 H21 N O2 | InChI=1S/C10H21NO2/c1-3-5 -6-7-8-10(11,4-2)9(12)13/ h3-8,11H2,1-2H3,(H,12,13) /t10-/m1/s1; NKBJUCYPZSRVDF-SNVBAGLBSA-N |
CCCCCCC(CC)(C(=O)O)N; CCCCCC[C@](CC)(C(= O)O)N; CCCCCC[C](N)(CC)C(O)=O; CCCCCC[C@ ](N)(CC)C(O)=O |
(2~{R})-2-azanyl-2-ethyl-octanoic acid |
| 39289 | R6F CHEMBL158990 DB16620 ZINC000008214609 |
1 | C20 H21 N7 O6 | InChI=1S/C20H21N7O6/c1-27 (9-11-8-22-16-15(23-11)18 (31)26-20(21)25-16)12-4-2 -10(3-5-12)17(30)24-13(19 (32)33)6-7-14(28)29/h2-5, 8,13H,6-7,9H2,1H3,(H,24,3 0)(H,28,29)(H,32,33)(H3,2 1,22,25,26,31)/t13-/m0/s1; HLIXOCXUWGDBNP-ZDUSSCGKSA-N |
CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C (=O)NC(CCC(=O)O)C(=O)O; CN(Cc1cnc2N=C(N) NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O) =O)C(O)=O; CN(Cc1cnc2c(n1)C(=O)NC(=N2)N) c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(= O)N[CH](CCC(O)=O)C(O)=O; O=C(O)C(CCC(=O) O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2N=C(N)NC(=O )c2n1 |
methopterin; N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid; 10-methylfolic acid |
| 39290 | R6G ZINC000098209349 |
0 | C33 H41 N3 O5 | InChI=1S/C33H41N3O5/c1-5- 34-27-18-29-25(15-20(27)3 )31(26-16-21(4)28(35-6-2) 19-30(26)41-29)23-12-11-2 2(17-24(23)33(39)40)32(38 )36-13-9-7-8-10-14-37/h11 -12,15-19,27,34-35,37H,5- 10,13-14H2,1-4H3,(H,36,38 )(H,39,40)/t27-/m0/s1; INWCCTLLQCEQJQ-MHZLTWQESA-N |
CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC )C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO; CCN[CH ]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc( cc4C(O)=O)C(=O)NCCCCCCO; O=C(NCCCCCCO)c4 ccc(C=1c3c(OC=2C=1C=C(C)C(NCC)C=2)cc(c(c 3)C)NCC)c(C(=O)O)c4; CCN[C@H]1C=C2Oc3cc( NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C( =O)NCCCCCCO; CCNc1cc2c(cc1C)C(=C3C=C(C(C =C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCC O |
RHODAMINE 6G |
| 39291 | R6H CHEMBL3808844 ZINC000113241878 |
1 | C30 H26 F2 N4 O5 | InChI=1S/C30H26F2N4O5/c1- 5-40-28-16-36(23-8-6-18(3 1)12-17(23)2)35-29(28)30( 37)34-19-7-9-25(21(32)13- 19)41-24-10-11-33-22-15-2 7(39-4)26(38-3)14-20(22)2 4/h6-16H,5H2,1-4H3,(H,34, 37); ISPBCAXOSOLFME-UHFFFAOYSA-N |
CCOc1cn(nc1C(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3 cc(c(c4)OC)OC)c5ccc(cc5C)F; CCOc1cn(nc1C (=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c 2)c5ccc(F)cc5C |
~{N}-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-4-ethoxy-1-(4-fluoranyl-2-methyl-phenyl)pyrazole-3-carboxamide |
| 39292 | R6I | 2 | C20 H26 N4 O5 S | InChI=1S/C20H26N4O5S/c1-2 0(2,26)18-7-5-6-14(21-18) 19(25)22-16-10-13-12-24(8 -9-30(4,27)28)23-15(13)11 -17(16)29-3/h5-7,10-11,23 ,26H,8-9,12H2,1-4H3,(H,22 ,25); HQQITEXYMNLVOA-UHFFFAOYSA-N |
COc1cc2NN(CC[S](C)(=O)=O)Cc2cc1NC(=O)c3c ccc(n3)C(C)(C)O; CC(C)(c1cccc(n1)C(=O)Nc 2cc3c(cc2OC)NN(C3)CCS(=O)(=O)C)O |
~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide |
| 39293 | R6K CHEMBL4857737 |
1 | C34 H41 N7 O2 | InChI=1S/C34H41N7O2/c1-39 -14-16-41(17-15-39)21-24- 6-10-26(11-7-24)27-12-8-2 5(9-13-27)23-43-32-5-3-4- 31(32)38-34(42)30-18-28(1 9-36-33(30)35)29-20-37-40 (2)22-29/h6-13,18-20,22,3 1-32H,3-5,14-17,21,23H2,1 -2H3,(H2,35,36)(H,38,42)/ t31-,32-/m0/s1; GTVWQFJFCAUNFY-ACHIHNKUSA-N |
CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[ C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3; C n1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@ @H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C; CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[C H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3; Cn1c c(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc( cc4)c5ccc(cc5)CN6CCN(CC6)C |
2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide |
| 39294 | R6L | 2 | C21 H20 Cl N3 O5 S | InChI=1S/C21H20ClN3O5S/c1 -23-31(27,28)15-4-5-16-13 (9-15)11-24-12-18(16)25-2 0(26)21(29-2)7-8-30-19-6- 3-14(22)10-17(19)21/h3-6, 9-12,23H,7-8H2,1-2H3,(H,2 5,26)/t21-/m0/s1; MJNZSTCPXGKUKK-NRFANRHFSA-N |
CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1(CCOc 2ccc(Cl)cc21)OC; CNS(=O)(=O)c1ccc2c(c1)c ncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OC; CNS(=O )(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c 3cc(cc4)Cl)OC; CN[S](=O)(=O)c1ccc2c(NC(= O)[C]3(CCOc4ccc(Cl)cc34)OC)cncc2c1; CN[S ](=O)(=O)c1ccc2c(NC(=O)[C@@]3(CCOc4ccc(C l)cc34)OC)cncc2c1 |
(4S)-6-chloro-4-methoxy-N-[7-(methylsulfamoyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39295 | R6M CHEMBL4785050 |
2 | C27 H34 F2 N6 O2 S | InChI=1S/C27H34F2N6O2S/c1 -17-16-30-26(32-19-6-8-21 (23(29)14-19)18-10-12-35( 5)13-11-18)33-25(17)31-20 -7-9-22(28)24(15-20)34-38 (36,37)27(2,3)4/h6-9,14-1 6,18,34H,10-13H2,1-5H3,(H 2,30,31,32,33); ACTFXTSBNQFCMD-UHFFFAOYSA-N |
Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C )F)Nc3ccc(c(c3)F)C4CCN(CC4)C; c1(c(ccc(c 1)Nc4c(C)cnc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n 4)F)NS(C(C)(C)C)(=O)=O; CN1CCC(CC1)c2ccc (Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)( C)C)c4)n3)cc2F |
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide |
| 39296 | R6N CHEMBL3326006 |
1 | C28 H40 N6 O | InChI=1S/C28H40N6O/c1-3-4 -13-29-28-30-18-25-26(20- 34(27(25)31-28)23-9-11-24 (35)12-10-23)22-7-5-21(6- 8-22)19-33-16-14-32(2)15- 17-33/h5-8,18,20,23-24,35 H,3-4,9-17,19H2,1-2H3,(H, 29,30,31)/t23-,24-; MJSHVHLADKXCML-RQNOJGIXSA-N |
CCCCNc1ncc2c(n1)n(cc2c3ccc(CN4CCN(C)CC4) cc3)[CH]5CC[CH](O)CC5; CCCCNc1ncc2c(n1)n (cc2c3ccc(CN4CCN(C)CC4)cc3)[C@@H]5CC[C@@ H](O)CC5; CCCCNc1ncc2c(cn(c2n1)C3CCC(CC3 )O)c4ccc(cc4)CN5CCN(CC5)C |
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol |
| 39297 | R6O CHEMBL5289890 |
1 | C6 H3 Br N2 O2 | InChI=1S/C6H3BrN2O2/c7-5- 1-4(10)6(11)3(2-8)9-5/h1, 11H,(H,9,10); KEYHJKGQZKFPDL-UHFFFAOYSA-N |
OC1=C(C#N)NC(Br)=CC1=O; OC1=C(NC(=CC1=O) Br)C#N; C1=C(NC(=C(C1=O)O)C#N)Br |
6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile |
| 39298 | R6P CHEMBL4743499 |
2 | C28 H32 N8 | InChI=1S/C28H32N8/c29-13- 9-25(21-3-1-2-4-21)36-18- 22(17-32-36)26-24-12-16-3 1-27(24)35-28(34-26)33-23 -7-5-19(6-8-23)20-10-14-3 0-15-11-20/h5-8,12,16-18, 20-21,25,30H,1-4,9-11,14- 15H2,(H2,31,33,34,35)/t25 -/m0/s1; RGIJZWRVCBSGJV-VWLOTQADSA-N |
c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n3)c5c nn(c5)[C@@H](CC#N)C6CCCC6; c1cc(ccc1C2CC NCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)C(CC#N) C6CCCC6; N#CC[CH](C1CCCC1)n2cc(cn2)c3nc( Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36; N#CC[C @@H](C1CCCC1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5 CCNCC5)nc6[nH]ccc36; c5c(c2c1c(ncc1)nc(n 2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6 |
(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
| 39299 | R6Q CHEMBL1593104 ZINC000002563946 |
1 | C21 H21 F3 N2 O2 | InChI=1S/C21H21F3N2O2/c22 -21(23,24)16-7-5-15(6-8-1 6)9-12-26-13-10-20(11-14- 26)17-3-1-2-4-18(17)25-19 (27)28-20/h1-8H,9-14H2,(H ,25,27); HIDWEYPGMLIQSN-UHFFFAOYSA-N |
c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F )F)OC(=O)N2; FC(F)(F)c1ccc(CCN2CCC3(CC2) OC(=O)Nc4ccccc34)cc1 |
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one |
| 39300 | R6R | 2 | C27 H24 N6 O5 | InChI=1S/C27H24N6O5/c34-2 5(30-11-13-31(14-12-30)27 (36)19-5-2-1-3-6-19)18-32 -17-21-15-22(9-10-24(21)2 9-32)28-26(35)20-7-4-8-23 (16-20)33(37)38/h1-10,15- 17H,11-14,18H2,(H,28,35); TUROMDAKFFLACO-UHFFFAOYSA-N |
c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(c cc4n3)NC(=O)c5cccc(c5)N(=O)=O; O=C(Cn1cc 2cc(NC(=O)c3cccc(c3)[N](=O)=O)ccc2n1)N4C CN(CC4)C(=O)c5ccccc5 |
3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide |
| 39301 | R6S CHEMBL4762807 |
4 | C29 H37 F N6 O2 S | InChI=1S/C29H37FN6O2S/c1- 19-18-31-28(33-22-8-9-24( 25(30)16-22)20-10-13-35(5 )14-11-20)34-27(19)32-23- 7-6-21-12-15-36(26(21)17- 23)39(37,38)29(2,3)4/h6-9 ,16-18,20H,10-15H2,1-5H3, (H2,31,32,33,34); CIDSGDKXNGKZIH-UHFFFAOYSA-N |
Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C )(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C; c5c(Nc3 nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c( CCN4S(C(C)(C)C)(=O)=O)c5; CN1CCC(CC1)c2c cc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O )C(C)(C)C)n3)cc2F |
N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine |
| 39302 | R6T CHEMBL5219398 ZINC000000135046 |
1 | C14 H9 N O2 | InChI=1S/C14H9NO2/c15-14( 17)11-7-3-6-10-12(11)8-4- 1-2-5-9(8)13(10)16/h1-7H, (H2,15,17); PRROCNFTWSJBTJ-UHFFFAOYSA-N |
NC(=O)c1cccc2C(=O)c3ccccc3c12; O=C(c2ccc c3C(=O)c1ccccc1c23)N; c1ccc2c(c1)-c3c(cc cc3C(=O)N)C2=O |
9-oxo-9H-fluorene-4-carboxamide |
| 39303 | R6U | 0 | C5 H11 N2 O3 Ru | InChI=1S/C5H8N2.3H2O.Ru/c 1-6-3-4-7(2)5-6;;;;/h3-4H ,1-2H3;3*1H2;/q+1;;;;+3/p -3; NXUITYSMOYFBJL-UHFFFAOYSA-K |
Cn1cc[n+](C)c1[Ru](O)(O)O; Cn1cc[n+](c1[ Ru](O)(O)O)C |
(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium |
| 39304 | R6V CHEMBL4750568 |
4 | C28 H32 N8 | InChI=1S/C28H32N8/c29-13- 9-25(21-3-1-2-4-21)36-18- 22(17-32-36)26-24-12-16-3 1-27(24)35-28(34-26)33-23 -7-5-19(6-8-23)20-10-14-3 0-15-11-20/h5-8,12,16-18, 20-21,25,30H,1-4,9-11,14- 15H2,(H2,31,33,34,35)/t25 -/m1/s1; RGIJZWRVCBSGJV-RUZDIDTESA-N |
c5c(c3nc(Nc2ccc(C1CCNCC1)cc2)nc4nccc34)c nn5C(CC#N)C6CCCC6; N#CC[C@H](C1CCCC1)n2c c(cn2)c3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]cc c36; c1cc(ccc1C2CCNCC2)Nc3nc(c4cc[nH]c4n 3)c5cnn(c5)C(CC#N)C6CCCC6; c1cc(ccc1C2CC NCC2)Nc3nc(c4cc[nH]c4n3)c5cnn(c5)[C@H](C C#N)C6CCCC6; N#CC[CH](C1CCCC1)n2cc(cn2)c 3nc(Nc4ccc(cc4)C5CCNCC5)nc6[nH]ccc36 |
(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
| 39305 | R6W | 13 | C40 H40 N6 O4 | InChI=1S/C40H40N6O4/c47-2 3-13-15-25-29(19-23)37(45 -39(25)49)35-27-9-3-5-11- 31(27)43-33(35)21-41-17-7 -1-2-8-18-42-22-34-36(28- 10-4-6-12-32(28)44-34)38- 30-20-24(48)14-16-26(30)4 0(50)46-38/h3-6,9-16,19-2 0,37-38,41-44,47-48H,1-2, 7-8,17-18,21-22H2,(H,45,4 9)(H,46,50)/t37-,38-/m0/s 1; LWNXLGGZVHNJBW-UWXQCODUSA-N |
c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccc cc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc 8C(=O)N7)O; Oc1ccc2C(=O)N[CH](c2c1)c3c(C NCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7cc c(O)cc67)[nH]c8ccccc38; Oc1ccc2C(=O)N[C@ @H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[ C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38; c 1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4cccc c4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H] 7c8cc(ccc8C(=O)N7)O |
(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one |
| 39306 | R6X CHEMBL5289241 |
1 | C6 H4 Br N O4 | InChI=1S/C6H4BrNO4/c7-3-1 -2(9)5(10)4(8-3)6(11)12/h 1,10H,(H,8,9)(H,11,12); PCMDXAXSHBWBAV-UHFFFAOYSA-N |
C1=C(NC(=C(C1=O)O)C(=O)O)Br; OC(=O)C1=C( O)C(=O)C=C(Br)N1; OC1=C(NC(Br)=CC1=O)C(= O)O |
6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
| 39307 | R6Z | 8 | C16 H10 F3 N9 O | InChI=1S/C16H10F3N9O/c17- 16(18,19)11-5-9(14-23-27- 28-24-14)4-10(6-11)15(29) 20-12-3-1-2-8(7-12)13-21- 25-26-22-13/h1-7H,(H,20,2 9)(H,21,22,25,26)(H,23,24 ,27,28); JWIBBWSLVMIVLC-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[ nH]nnn3)c4[nH]nnn4; FC(F)(F)c1cc(cc(c1)c 2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4; C( =O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc( c3)c4nnnn4 |
3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
| 39308 | R70 CHEMBL4876254 |
4 | C24 H18 N2 O4 | InChI=1S/C24H18N2O4/c1-30 -19-10-6-5-9-18(19)20-21( 24(29)26-23(20)28)25-17-1 3-11-16(12-14-17)22(27)15 -7-3-2-4-8-15/h2-14H,1H3, (H2,25,26,28,29); CXBAABOAUNPLDL-UHFFFAOYSA-N |
COc1ccccc1C2=C(C(=O)NC2=O)Nc3ccc(cc3)C(= O)c4ccccc4; COc1ccccc1C2=C(Nc3ccc(cc3)C( =O)c4ccccc4)C(=O)NC2=O |
3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione |
| 39309 | R71 CHEMBL304858 DB02016 ZINC000002563947 |
4 | C23 H27 Br F N O2 | InChI=1S/C23H27BrFNO2/c1- 3-14-26(2)15-6-4-5-7-16-2 8-20-12-13-21(22(25)17-20 )23(27)18-8-10-19(24)11-9 -18/h3,8-13,17H,1,4-7,14- 16H2,2H3; CMYCCJYVZIMDFU-UHFFFAOYSA-N |
CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br )CC=C; CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc (Br)cc2)CC=C; C[N@@](CCCCCCOc1ccc(c(c1)F )C(=O)c2ccc(cc2)Br)CC=C; O=C(c1ccc(Br)cc 1)c2ccc(OCCCCCCN(C\C=C)C)cc2F |
[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE; Ro 48-8071 |
| 39310 | R72 CHEMBL5279050 |
1 | C32 H42 N6 O3 | InChI=1S/C32H42N6O3/c1-31 (2)12-15-37(16-13-31)20-2 5-9-10-26(27(39)17-25)30( 40)34-21-32(41)11-6-14-38 (22-32)29-18-28(35-23-36- 29)33-19-24-7-4-3-5-8-24/ h3-5,7-10,17-18,23,39,41H ,6,11-16,19-22H2,1-2H3,(H ,34,40)(H,33,35,36)/t32-/ m1/s1; PWYRDVXYAOGDNK-JGCGQSQUSA-N |
CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3( O)CCCN(C3)c4cc(NCc5ccccc5)ncn4; CC1(C)CC N(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN( C3)c4cc(NCc5ccccc5)ncn4; CC1(CCN(CC1)Cc2 ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)N Cc5ccccc5)O)C; CC1(CCN(CC1)Cc2ccc(c(c2)O )C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccc cc5)O)C |
4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide |
| 39311 | R73 CHEMBL5395784 |
4 | C19 H15 F3 N6 O | InChI=1S/C19H15F3N6O/c1-1 0-24-15-8-11(12-6-7-23-27 -12)14(9-16(15)28(10)2)26 -18(29)13-4-3-5-17(25-13) 19(20,21)22/h3-9H,1-2H3,( H,23,27)(H,26,29); XYHNIXWLZJJZRG-UHFFFAOYSA-N |
Cc1nc2cc(c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F )F)c4ccn[nH]4; Cn1c(C)nc2cc(c3[nH]ncc3)c (NC(=O)c4cccc(n4)C(F)(F)F)cc12 |
~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
| 39312 | R74 | 3 | C18 H19 N3 O4 S | InChI=1S/C18H19N3O4S/c22- 17(8-13-1-2-15-16(7-13)25 -11-24-15)21-14(10-26)18( 23)20-9-12-3-5-19-6-4-12/ h1-7,14,26H,8-11H2,(H,20, 23)(H,21,22)/t14-/m0/s1; PDIUERQHFJXFMT-AWEZNQCLSA-N |
SC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3cc ncc3; O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3 ccncc3; SC[CH](NC(=O)Cc1ccc2OCOc2c1)C(=O )NCc3ccncc3; c1cc2c(cc1CC(=O)NC(CS)C(=O) NCc3ccncc3)OCO2; c1cc2c(cc1CC(=O)N[C@@H] (CS)C(=O)NCc3ccncc3)OCO2 |
N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide |
| 39313 | R75 CHEMBL388590 DB12319 ZINC000000608205 |
20 | C17 H12 Br2 O3 | InChI=1S/C17H12Br2O3/c1-2 -13-15(10-5-3-4-6-14(10)2 2-13)16(20)9-7-11(18)17(2 1)12(19)8-9/h3-8,21H,2H2, 1H3; WHQCHUCQKNIQEC-UHFFFAOYSA-N |
CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)B r; CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br) c3 |
[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone; Benzbromarone |
| 39314 | R76 | 4 | C22 H19 Cl N4 O3 | InChI=1S/C22H19ClN4O3/c1- 24-20(28)12-27-11-18(17-8 -14(23)6-7-16(17)22(27)30 )21(29)26-19-10-25-9-13-4 -2-3-5-15(13)19/h2-10,18H ,11-12H2,1H3,(H,24,28)(H, 26,29)/t18-/m1/s1; JTYFNCRZNYLUFK-GOSISDBHSA-N |
CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)N c3cncc4c3cccc4; CNC(=O)CN1C[C@@H](C(=O)N c2cncc3ccccc23)c4cc(Cl)ccc4C1=O; CNC(=O) CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc cc4; CNC(=O)CN1CC(c2cc(Cl)ccc2C1=O)C(=O) Nc1cncc2ccccc21; CNC(=O)CN1C[CH](C(=O)Nc 2cncc3ccccc23)c4cc(Cl)ccc4C1=O |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39315 | R77 ZINC000230570880 |
2 | C15 H24 N O5 P | InChI=1S/C15H24NO5P/c1-16 (18)15(17)11-14(12-22(19, 20)21)10-6-5-9-13-7-3-2-4 -8-13/h2-4,7-8,14,18H,5-6 ,9-12H2,1H3,(H2,19,20,21) /t14-/m1/s1; FWCPRMVLUHPTMF-CQSZACIVSA-N |
CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O )=O; CN(C(=O)C[C@@H](CCCCc1ccccc1)CP(=O) (O)O)O; CN(O)C(=O)C[CH](CCCCc1ccccc1)C[P ](O)(O)=O; CN(C(=O)CC(CCCCc1ccccc1)CP(=O )(O)O)O; O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1c cccc1 |
[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid |
| 39316 | R78 CHEMBL513909 DB16107 ZINC000013986815 |
32 | C28 H39 N7 O3 | InChI=1S/C28H39N7O3/c1-5- 22-27(37)34(3)23-17-29-28 (32-25(23)35(22)20-8-6-7- 9-20)31-21-11-10-18(16-24 (21)38-4)26(36)30-19-12-1 4-33(2)15-13-19/h10-11,16 -17,19-20,22H,5-9,12-15H2 ,1-4H3,(H,30,36)(H,29,31, 32)/t22-/m1/s1; XQVVPGYIWAGRNI-JOCHJYFZSA-N |
CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4cc c(cc4OC)C(=O)NC5CCN(CC5)C)C; CCC1C(=O)N( c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5 CCN(CC5)C)C; CC[CH]1N(C2CCCC2)c3nc(Nc4cc c(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O; O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC 2)cc3OC)N(C4CCCC4)C5CC)C; CC[C@H]1N(C2CC CC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5) ncc3N(C)C1=O |
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| 39317 | R79 CHEMBL67133 DB02544 ZINC000001546452 |
3 | C23 H27 Br N2 O S | InChI=1S/C23H27BrN2OS/c1- 3-14-26(2)15-6-4-5-7-16-2 7-20-12-13-21-22(17-20)28 -25-23(21)18-8-10-19(24)1 1-9-18/h3,8-13,17H,1,4-7, 14-16H2,2H3; UCIDPJLYUKNYFZ-UHFFFAOYSA-N |
Brc3ccc(c2nsc1cc(OCCCCCCN(C\C=C)C)ccc12) cc3; CN(CCCCCCOc1ccc2c(c1)snc2c3ccc(cc3) Br)CC=C; C[N@@](CCCCCCOc1ccc2c(c1)snc2c3 ccc(cc3)Br)CC=C; CN(CCCCCCOc1ccc2c(snc2c 3ccc(Br)cc3)c1)CC=C |
N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE |
| 39318 | R7A ZINC000022053337 |
1 | C10 H17 Br N O3 S2 | InChI=1S/C10H18BrNO3S2/c1 -9(2)7(6-16-17(5,14)15)8( 11)10(3,4)12(9)13/h13H,6H 2,1-5H3; KUZFUMWORONOQW-UHFFFAOYSA-N |
CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C; CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O) =O; BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O) C |
S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
| 39319 | R7B CHEMBL4762791 |
2 | C12 H15 N3 O | InChI=1S/C12H15N3O/c16-12 -14-8-10(9-4-2-1-3-5-9)11 -13-6-7-15(11)12/h6-9H,1- 5H2,(H,14,16); IRDDESQGXYVSBF-UHFFFAOYSA-N |
c1cn2c(n1)C(=CNC2=O)C3CCCCC3; O=C1NC=C(C 2CCCCC2)c3nccn13 |
8-cyclohexyl-6~{H}-imidazo[1,2-c]pyrimidin-5-one |
| 39320 | R7C CHEMBL5278197 |
1 | C6 H4 Br N5 O2 | InChI=1S/C6H4BrN5O2/c7-3- 1-2(13)5(14)4(8-3)6-9-11- 12-10-6/h1,14H,(H,8,13)(H ,9,10,11,12); NKFDRBNQGNFXBT-UHFFFAOYSA-N |
C1=C(NC(=C(C1=O)O)c2[nH]nnn2)Br; OC1=C(N C(Br)=CC1=O)c1nnn[NH]1; OC1=C(NC(=CC1=O) Br)c2[nH]nnn2 |
(2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one |
| 39321 | R7D | 4 | C18 H18 F3 N3 O3 S | InChI=1S/C18H18F3N3O3S/c1 9-18(20,21)12-6-4-11(5-7- 12)15(25)17(27)24-14(10-2 8)16(26)23-9-13-3-1-2-8-2 2-13/h1-8,14-15,25,28H,9- 10H2,(H,23,26)(H,24,27)/t 14-,15+/m0/s1; MMSMEDXVHMERGZ-LSDHHAIUSA-N |
c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2) C(F)(F)F)O; O[C@@H](C(=O)N[C@@H](CS)C(=O )NCc1ccccn1)c2ccc(cc2)C(F)(F)F; c1ccnc(c 1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2 )C(F)(F)F)O; SCC(C(NCc1ncccc1)=O)NC(C(c2 ccc(cc2)C(F)(F)F)O)=O; O[CH](C(=O)N[CH]( CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F |
N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide |
| 39322 | R7E | 3 | C18 H22 N2 O6 | InChI=1S/C18H22N2O6/c1-9- 14(21)15(22)16(23)18(25-9 )20-17(24)13-6-5-12(26-13 )11-4-2-3-10(7-11)8-19/h2 -7,9,14-16,18,21-23H,8,19 H2,1H3,(H,20,24)/t9-,14+, 15+,16-,18-/m0/s1; NOVNWDXRBIJEJE-GUJIERIFSA-N |
CC1C(C(C(C(O1)NC(=O)c2ccc(o2)c3cccc(c3)C N)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@H] (O1)NC(=O)c2ccc(o2)c3cccc(c3)CN)O)O)O; C [CH]1O[CH](NC(=O)c2oc(cc2)c3cccc(CN)c3)[ CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@H](NC(= O)c2oc(cc2)c3cccc(CN)c3)[C@@H](O)[C@H](O )[C@@H]1O |
5-[3-(aminomethyl)phenyl]-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]furan-2-carboxamide; (5-(3'-aminomethyl)phenyl)furan-2-carboxamido-b-L-fucopyranose |
| 39323 | R7F | 2 | C22 H22 Cl N3 O2 | InChI=1S/C22H22ClN3O2/c1- 22(2,28)14-4-3-13-11-24-1 2-20(17(13)9-14)26-21(27) 16-7-8-25-19-6-5-15(23)10 -18(16)19/h3-6,9-12,16,25 ,28H,7-8H2,1-2H3,(H,26,27 )/t16-/m1/s1; KLGKDNQJTAVAQU-MRXNPFEDSA-N |
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc (Cl)cc34)c2c1; CC(C)(c1ccc2cncc(c2c1)NC( =O)[C@@H]3CCNc4c3cc(cc4)Cl)O; CC(C)(O)c1 ccc2cncc(NC(=O)[CH]3CCNc4ccc(Cl)cc34)c2c 1; CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2 ccc(Cl)cc21; CC(C)(c1ccc2cncc(c2c1)NC(=O )C3CCNc4c3cc(cc4)Cl)O |
(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide |
| 39324 | R7G | 1 | C27 H28 N8 O12 S | InChI=1S/C27H28N8O12S/c1- 27(2,25(45)46)47-33-19(15 -10-48-26(28)31-15)21(40) 30-11(9-36)7-34-8-14(18(3 2-34)24(43)44)20(39)29-3- 4-35-22(41)12-5-16(37)17( 38)6-13(12)23(35)42/h5-6, 9-11,32,37-38H,3-4,7-8H2, 1-2H3,(H2,28,31)(H,29,39) (H,30,40)(H,43,44)(H,45,4 6)/b33-19-/t11-/m0/s1; AUDGPVZSFLGMAE-ZJIUGIBFSA-N |
CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C( O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C =O)c4csc(N)n4)C(O)=O; O=C1N(C(c2c1cc(c(c 2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O )NC(=O)\C(=N/OC(C)(C)C(O)=O)c4csc(n4)N; CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN2 CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc 4C3=O)O)O)C=O; CC(C)(C(=O)O)O/N=C(/c1csc (n1)N)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C (=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O; CC (C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C (=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4c sc(N)n4)C(O)=O |
1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid; YU253434 |
| 39325 | R7H | 2 | C18 H30 N4 O8 S | InChI=1S/C18H30N4O8S/c1-3 -29-5-4-22-7-11(20-21-22) 8-31-9-13(25)16(26)17-15( 19-10(2)23)12(24)6-14(30- 17)18(27)28/h7,12-17,24-2 6H,3-6,8-9H2,1-2H3,(H,19, 23)(H,27,28)/t12-,13+,14- ,15+,16+,17+/m0/s1; AQJNARPQFNBHOK-KMIMBKNBSA-N |
CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[ CH](O)[CH]2NC(C)=O)C(O)=O)nn1; CCOCCn1cc (CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C @H](O)[C@H]2NC(C)=O)C(O)=O)nn1; CCOCCn1c c(nn1)CSCC(C(C2C(C(CC(O2)C(=O)O)O)NC(=O) C)O)O; CCOCCn1cc(nn1)CSC[C@H]([C@H]([C@H ]2[C@@H]([C@H](CC(O2)C(=O)O)O)NC(=O)C)O) O |
(4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid |
| 39326 | R7I ZINC000299847078 |
2 | C15 H22 N4 O15 P2 | InChI=1S/C15H22N4O15P2/c2 0-8-5(32-14(10(8)22)19-4- 18-7-12(19)16-3-17-13(7)2 4)1-30-35(26,27)34-36(28, 29)31-2-6-9(21)11(23)15(2 5)33-6/h3-6,8-11,14-15,20 -23,25H,1-2H2,(H,26,27)(H ,28,29)(H,16,17,24)/t5-,6 -,8-,9-,10-,11-,14-,15+/m 1/s1; GKBLKKRZILWFNP-ZQSHOCFMSA-N |
O[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[ C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O) NC=Nc34)[C@@H](O)[C@H]1O; c1nc2c(n1C3C(C (C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O) O)O)O)O)N=CNC2=O; O[CH]1O[CH](CO[P](O)(= O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O) n3cnc4C(=O)NC=Nc34)[CH](O)[CH]1O; c1nc2c (n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)( O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4 )O)O)O)O)O)N=CNC2=O |
inosine diphosphate ribose |
| 39327 | R7J | 1 | C16 H11 F O3 | InChI=1S/C16H11FO3/c17-13 -3-1-2-10(6-13)11-4-5-15- 14(7-11)12(9-20-15)8-16(1 8)19/h1-7,9H,8H2,(H,18,19 ); ZIFXDKDCUJZEBV-UHFFFAOYSA-N |
c2cc1c(c(CC(O)=O)co1)cc2c3cccc(c3)F; c1c c(cc(c1)F)c2ccc3c(c2)c(co3)CC(=O)O; OC(= O)Cc1coc2ccc(cc12)c3cccc(F)c3 |
[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid |
| 39328 | R7K | 2 | C17 H13 F2 N3 O5 | InChI=1S/C17H13F2N3O5/c18 -10-2-1-8(11(19)5-10)6-21 -16(25)13-14(24)12-9(7-23 )3-4-20-15(12)22(27)17(13 )26/h1-5,23-24,27H,6-7H2, (H,21,25); YJOIFBSYIJCYQU-UHFFFAOYSA-N |
OCc1ccnc2N(O)C(=O)C(=C(O)c12)C(=O)NCc3cc c(F)cc3F; c1cc(c(cc1F)F)CNC(=O)C2=C(c3c( ccnc3N(C2=O)O)CO)O |
~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-5-(hydroxymethyl)-1,4-bis(oxidanyl)-2-oxidanylidene-1,8-naphthyridine-3-carboxamide |
| 39329 | R7L CHEMBL5723326 |
2 | C20 H20 N4 O6 S | InChI=1S/C20H20N4O6S/c1-2 7-14-6-4-7-15(28-2)19(14) 31(25,26)23-20-18-16(29-3 )10-13(11-17(18)30-22-20) 12-24-9-5-8-21-24/h4-11H, 12H2,1-3H3,(H,22,23); VNSQFPFWUAZOTQ-UHFFFAOYSA-N |
COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4c ccn4)on2)OC; COc1cc(Cn2cccn2)cc3onc(N[S] (=O)(=O)c4c(OC)cccc4OC)c13; COc1cccc(OC) c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1 |
2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide |
| 39330 | R7M ZINC000000305070 |
5 | C12 H9 F5 O4 | InChI=1S/C12H9F5O4/c1-20- 6-2-3-7-8(18)5-10(19,21-9 (7)4-6)11(13,14)12(15,16) 17/h2-4,19H,5H2,1H3/t10-/ m1/s1; NQJASZMLBMBHRG-SNVBAGLBSA-N |
C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F )F)O; COc1ccc2C(=O)C[C@@](O)(Oc2c1)C(F)( F)C(F)(F)F; COc1ccc2c(c1)O[C@](CC2=O)(C( C(F)(F)F)(F)F)O; COc1ccc2C(=O)C[C](O)(Oc 2c1)C(F)(F)C(F)(F)F; COc1ccc2c(c1)OC(CC2 =O)(C(C(F)(F)F)(F)F)O |
(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one |
| 39331 | R7N | 1 | C24 H27 F2 N5 O6 S | InChI=1S/C24H27F2N5O6S/c2 5-17-2-1-16(19(26)12-17)1 4-29-23(32)20-21(27)18-11 -15(13-28-22(18)31(34)24( 20)33)3-9-38(35,36)10-6-3 0-4-7-37-8-5-30/h1-2,11-1 3,34H,3-10,14,27H2,(H,29, 32); TUOKQVWMLFSRNN-UHFFFAOYSA-N |
c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2= O)O)CCS(=O)(=O)CCN4CCOCC4)N; NC1=C(C(=O) NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)( =O)CCN4CCOCC4)cc13 |
4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide; INSTI XZ447 |
| 39332 | R7O CHEMBL402915 ZINC000004098515 |
2 | C21 H20 O13 | InChI=1S/C21H20O13/c22-5- 11-13(27)15(29)17(31)21(3 2-11)34-19-10(26)4-9(25)1 2-14(28)16(30)18(33-20(12 )19)6-1-2-7(23)8(24)3-6/h 1-4,11,13,15,17,21-27,29- 31H,5H2/t11-,13-,15+,17-, 21+/m1/s1; SJRXVLUZMMDCNG-KKPQBLLMSA-N |
OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc2 3)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3C(=O)C(=C (Oc23)c4ccc(O)c(O)c4)O)[C@H](O)[C@@H](O) [C@@H]1O; c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c 3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O; c1 cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O2)O[C@H]4[ C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O )O)O)O |
Gossypin; 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| 39333 | R7P CHEMBL4792672 |
2 | C25 H29 N7 O2 | InChI=1S/C25H29N7O2/c1-14 -5-7-18-20(9-14)29-25(33) 30-21-11-26-24(31-23(18)2 1)28-19-8-6-17(10-22(19)3 4-4)32-12-15(2)27-16(3)13 -32/h5-11,15-16,27H,12-13 H2,1-4H3,(H,26,28,31)(H2, 29,30,33)/t15-,16+; YEUMCRKFUPOKOM-IYBDPMFKSA-N |
Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc 4OC)N5C[C@H](N[C@H](C5)C)C; COc1cc(ccc1N c2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C) N[C@H](C)C5; Cc1ccc-2c(c1)NC(=O)Nc3c2nc( nc3)Nc4ccc(cc4OC)N5CC(NC(C5)C)C; COc1cc( ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[CH ](C)N[CH](C)C5; COc1cc(ccc1Nc4ncc3NC(=O) Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5 |
2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one |
| 39334 | R7Q ZINC000002165411 |
1 | C11 H14 O | InChI=1S/C11H14O/c1-8(2)1 1(12)10-6-4-9(3)5-7-10/h4 -8H,1-3H3; VLKIRFAISMBUCB-UHFFFAOYSA-N |
Cc1ccc(cc1)C(=O)C(C)C; CC(C)C(=O)c1ccc(C )cc1 |
2-methyl-1-(4-methylphenyl)propan-1-one; 2,4'-Dimethylpropiophenone |
| 39335 | R7R | 6 | C6 H12 O8 S | InChI=1S/C6H12O8S/c7-3-2( 1-15(11,12)13)14-6(10)5(9 )4(3)8/h2-10H,1H2,(H,11,1 2,13)/t2-,3-,4+,5-,6+/m1/ s1; QFBWOLBPVQLZEH-DVKNGEFBSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O )O)O)S(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)O) S(=O)(=O)O; O[C@H]1O[C@H](C[S](O)(=O)=O) [C@@H](O)[C@H](O)[C@H]1O; O[CH]1O[CH](C[ S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
sulfoquinovose; [(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid |
| 39336 | R7S CHEMBL4642013 |
4 | C21 H24 F N5 O2 S | InChI=1S/C21H24FN5O2S/c1- 21(2,29)18(22)10-24-20(28 )14-9-23-19(8-16(14)26-12 -3-4-12)27-13-5-6-15-17(7 -13)30-11-25-15/h5-9,11-1 2,18,29H,3-4,10H2,1-2H3,( H,24,28)(H2,23,26,27)/t18 -/m1/s1; SHENXRCDBJGWNU-GOSISDBHSA-N |
CC(C)(C(CNC(=O)c1cnc(cc1NC2CC2)Nc3ccc4c( c3)scn4)F)O; CC(O)(C)C(F)CNC(=O)c4c(NC1C C1)cc(Nc3ccc2ncsc2c3)nc4; CC(C)(O)[CH](F )CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC4CC4; CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc 3c2)cc1NC4CC4; CC(C)([C@@H](CNC(=O)c1cnc (cc1NC2CC2)Nc3ccc4c(c3)scn4)F)O |
6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| 39337 | R7T ZINC000034936268 |
2 | C12 H10 O2 S | InChI=1S/C12H10O2S/c13-12 (14)10-5-3-9(4-6-10)8-11- 2-1-7-15-11/h1-7H,8H2,(H, 13,14); OAIBKSRZDOMJKZ-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1)Cc2cccs2; c1cc(sc1)Cc2cc c(cc2)C(=O)O; OC(=O)c1ccc(Cc2sccc2)cc1 |
4-[(thiophen-2-yl)methyl]benzoic acid |
| 39338 | R7U | 1 | C47 H65 N7 O Ru | InChI=1S/C27H31N3O.C10H18 N2.C10H16N2.Ru/c1-30(2)23 -12-8-13-24(20-23)31-19-7 -5-3-4-6-10-21-16-18-29-2 7-25(21)15-14-22-11-9-17- 28-26(22)27;2*1-3-7-11-9( 5-1)10-6-2-4-8-12-10;/h8- 9,11-18,20H,3-7,10,19H2,1 -2H3;9-10H,1-8H2;1,5,9-10 H,2-4,6-8H2;/q3*-2;+6/t;; 9-,10?;/m..1./s1; IMQTUEGSOQVAKT-VRDUHUMSSA-N |
CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5 C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCCCC 1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCCC2 =C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCC C[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%1 1C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCCCC2=C 3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N8CCCC[ C@@H]8[C@H]9CCCCN69)N%10CCCC[C@H]%10[C@H ]%11C=CCCN7%11)c1; O(c1cccc(N(C)C)c1)CCC CCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86% 11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11 CCCC%10 |
RUTHENIUM WIRE, 7 CARBON LINKER; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
| 39339 | R7V CHEMBL4634542 DB19007 |
1 | C30 H29 F8 N O5 S | InChI=1S/C30H29F8NO5S/c1- 16-14-18(26(41)42)2-9-22( 16)25(40)39-13-12-27(45(4 3,44)21-7-5-20(31)6-8-21) 23-10-4-19(15-17(23)3-11- 24(27)39)28(32,29(33,34)3 5)30(36,37)38/h4-8,10,15- 16,18,22,24H,2-3,9,11-14H 2,1H3,(H,41,42)/t16-,18+, 22+,24+,27+/m0/s1; JQORWGARJVSRBA-QOTTZFGFSA-N |
C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CC c4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O )(=O)c5ccc(F)cc5)C(O)=O; C[C@H]1C[C@@H]( CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc 34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5c cc(F)cc5)C(O)=O; CC1CC(CCC1C(=O)N2CCC3(C 2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(= O)(=O)c5ccc(cc5)F)C(=O)O; c1c(cc2c(c1)C3 (C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5 ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F; C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3( [C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F) F)S(=O)(=O)c5ccc(cc5)F)C(=O)O |
(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid |
| 39340 | R7W | 1 | C13 H8 N2 O2 S | InChI=1S/C13H8N2O2S/c16-1 2-11(18-13(17)15-12)7-8-3 -4-10-9(6-8)2-1-5-14-10/h 1-7H,(H,15,16,17)/b11-7-; CBNBVOIOQAFDLQ-XFFZJAGNSA-N |
c1cc2cc(ccc2nc1)/C=C\3/C(=O)NC(=O)S3; O= C1NC(=O)C(S1)=Cc2ccc3ncccc3c2; O=C1NC(=O )\C(S1)=C\c2ccc3ncccc3c2; c1cc2cc(ccc2nc 1)C=C3C(=O)NC(=O)S3 |
(5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione |
| 39341 | R7X CHEMBL5218908 |
4 | C20 H20 Br N3 O3 | InChI=1S/C20H20BrN3O3/c1- 13(25)15-6-2-5-14(11-15)1 2-19(26)24-10-4-7-16(24)2 0(27)23-18-9-3-8-17(21)22 -18/h2-3,5-6,8-9,11,16H,4 ,7,10,12H2,1H3,(H,22,23,2 7)/t16-/m0/s1; QSBZTVCVCZZWLK-INIZCTEOSA-N |
CC(=O)c1cccc(c1)CC(=O)N2CCC[C@H]2C(=O)Nc 3cccc(n3)Br; CC(=O)c1cccc(c1)CC(=O)N2CCC C2C(=O)Nc3cccc(n3)Br; CC(=O)c1cccc(CC(=O )N2CCC[CH]2C(=O)Nc3cccc(Br)n3)c1; CC(=O) c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(Br) n3)c1; O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1 cccc(c1)C(C)=O |
1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide |
| 39342 | R7Y | 2 | C20 H39 N5 O10 | InChI=1S/C20H39N5O10/c1-6 (27)25-9-3-10(28)11(4-21) 32-19(9)34-17-7(22)2-8(23 )18(16(17)31)35-20-15(30) 13(24)14(29)12(5-26)33-20 /h7-20,26,28-31H,2-5,21-2 4H2,1H3,(H,25,27)/t7-,8+, 9+,10-,11+,12+,13-,14+,15 +,16-,17+,18-,19+,20+/m0/ s1; DMDYSSAQCCMAGB-VMNCQBCKSA-N |
CC(=O)N[CH]1C[CH](O)[CH](CN)O[CH]1O[CH]2 [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH]( O)[CH](N)[CH]3O)[CH]2O; CC(=O)N[C@@H]1C[ C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H] ([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@ @H]([C@H](O3)CO)O)N)O)N)N)CN)O; CC(=O)NC 1CC(C(OC1OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO) O)N)O)N)N)CN)O; CC(=O)N[C@@H]1C[C@H](O)[ C@@H](CN)O[C@@H]1O[C@@H]2[C@@H](N)C[C@@H ](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H ](N)[C@H]3O)[C@H]2O; CC(=O)NC1CC(C(OC1OC 2C(N)CC(C(C2O)OC3OC(CO)C(O)C(C3O)N)N)CN) O |
(1S,2S,3R,4S,6R)-3-{[2-(acetylamino)-6-amino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl]oxy}-4,6-diamino-2-hydroxycycloh exyl 3-amino-3-deoxy-alpha-D-glucopyranoside; acetylated-tobramycin |
| 39343 | R7Z CHEMBL4862381 |
1 | C21 H23 F N2 O3 | InChI=1S/C21H23FN2O3/c1-3 -6-18(20(26)13-7-4-9-16(2 2)12(13)2)24-21(27)14-8-5 -10-17-15(14)11-19(25)23- 17/h4-5,7-10,18,20,26H,3, 6,11H2,1-2H3,(H,23,25)(H, 24,27)/t18-,20+/m1/s1; MSZBLPYPBQYDNI-QUCCMNQESA-N |
CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H] (O)c3cccc(F)c3C; CCC[C@H]([C@H](c1cccc(c 1C)F)O)NC(=O)c2cccc3c2CC(=O)N3; CCCC(C(c 1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3; C CC[CH](NC(=O)c1cccc2NC(=O)Cc12)[CH](O)c3 cccc(F)c3C |
~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide |
| 39344 | R80 | 1 | C11 H10 Cl2 N2 O3 S | InChI=1S/C11H10Cl2N2O3S/c 1-7-4-11(16)14-19(17,18)1 5(7)6-8-2-3-9(12)10(13)5- 8/h2-5H,6H2,1H3,(H,14,16); QLTRNNASZXWKHO-UHFFFAOYSA-N |
O=C1C=C(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N 1; CC1=CC(=O)NS(=O)(=O)N1Cc2ccc(c(c2)Cl) Cl; CC1=CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c( Cl)c2 |
6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazine-1,1,3(2H,6H)-trione |
| 39345 | R81 CHEMBL5398278 |
3 | C32 H36 N6 O4 | InChI=1S/C32H36N6O4/c1-21 -25(5-3-7-27(21)37-31(41) 29-11-9-23(19-35-29)17-33 -13-15-39)26-6-4-8-28(22( 26)2)38-32(42)30-12-10-24 (20-36-30)18-34-14-16-40/ h3-12,19-20,33-34,39-40H, 13-18H2,1-2H3,(H,37,41)(H ,38,42); FZEPAZRIEAMJFE-UHFFFAOYSA-N |
C(NCc4ccc(C(=O)Nc3c(c(c2c(c(NC(c1ncc(cc1 )CNCCO)=O)ccc2)C)ccc3)C)nc4)CO; Cc1c(ccc c1NC(=O)c2ccc(cn2)CNCCO)c3cccc(c3C)NC(=O )c4ccc(cn4)CNCCO; Cc1c(NC(=O)c2ccc(CNCCO )cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c 3C |
N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide) |
| 39346 | R82 CHEMBL3414896 ZINC000004241543 |
2 | C19 H22 N2 O5 S | InChI=1S/C19H22N2O5S/c1-1 2-9-14-7-5-6-8-16(14)21(1 2)27(23,24)19-10-15(20-13 (2)22)17(25-3)11-18(19)26 -4/h5-8,10-12H,9H2,1-4H3, (H,20,22)/t12-/m1/s1; WCESRWVTCVMYMU-GFCCVEGCSA-N |
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC )OC)NC(=O)C; O=C(Nc1cc(c(OC)cc1OC)S(=O)( =O)N3c2ccccc2CC3C)C; COc1cc(OC)c(cc1NC(C )=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23; CC1 Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(= O)C; COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N 2[CH](C)Cc3ccccc23 |
N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide |
| 39347 | R83 CHEMBL1951180 ZINC000073293836 |
1 | C22 H29 N3 O5 S | InChI=1S/C22H29N3O5S/c1-1 6(26)24-18-13-22(21(30-3) 14-20(18)29-2)31(27,28)23 -15-17-9-5-6-10-19(17)25- 11-7-4-8-12-25/h5-6,9-10, 13-14,23H,4,7-8,11-12,15H 2,1-3H3,(H,24,26); LDJDHSINBFNMFS-UHFFFAOYSA-N |
CC(=O)Nc1cc(c(cc1OC)OC)S(=O)(=O)NCc2cccc c2N3CCCCC3; COc1cc(OC)c(cc1NC(C)=O)[S](= O)(=O)NCc2ccccc2N3CCCCC3; O=C(Nc1cc(c(OC )cc1OC)S(=O)(=O)NCc2ccccc2N3CCCCC3)C |
N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide |
| 39348 | R84 CHEMBL1951184 ZINC000073279645 |
1 | C29 H37 N3 O11 S | InChI=1S/C29H37N3O11S/c1- 41-23-16-24(42-2)25(15-21 (23)31-26(33)7-8-27(34)35 )44(39,40)30-17-20-5-3-4- 6-22(20)32-13-11-19(12-14 -32)18-43-29(38)10-9-28(3 6)37/h3-6,15-16,19,30H,7- 14,17-18H2,1-2H3,(H,31,33 )(H,34,35)(H,36,37); PRDHHOYRFMTLDT-UHFFFAOYSA-N |
COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O )NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O; O= C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc 2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O; COc1cc (c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2 N3CCC(CC3)COC(=O)CCC(=O)O)OC |
4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid |
| 39349 | R85 CHEMBL5086066 |
1 | C30 H38 Cl N8 O2 P | InChI=1S/C30H38ClN8O2P/c1 -37(2)21-11-13-39(14-12-2 1)26-16-27(41-4)25(15-22( 26)20-17-33-38(3)19-20)35 -30-32-18-23(31)29(36-30) 34-24-9-7-8-10-28(24)42(5 ,6)40/h7-10,15-19,21H,11- 14H2,1-6H3,(H2,32,34,35,3 6); VRANZECSVKDQPO-UHFFFAOYSA-N |
COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c( Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5; Cn1c c(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4nc c(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
| 39350 | R86 ZINC000016052315 |
1 | C27 H35 N7 O3 | InChI=1S/C27H35N7O3/c1-19 (2)26(36)34-14-13-32(24-1 5-20(3)30-27(31-24)33-12- 11-28-18-33)17-22(34)16-2 5(35)29-10-9-21-5-7-23(37 -4)8-6-21/h5-8,11-12,15,1 8-19,22H,9-10,13-14,16-17 H2,1-4H3,(H,29,35)/t22-/m 1/s1; TXTGZZWQXUQSGH-JOCHJYFZSA-N |
Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCC c4ccc(cc4)OC)C(=O)C(C)C; Cc1cc(nc(n1)n2c cnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4) OC)C(=O)C(C)C; O=C(N3CCN(c1nc(nc(c1)C)n2 ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C; CO c1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3 cc(C)nc(n3)n4ccnc4)cc1; COc1ccc(CCNC(=O) C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n 4ccnc4)cc1 |
2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE |
| 39351 | R87 | 1 | C20 H16 Cl F N2 O3 | InChI=1S/C20H16ClFN2O3/c1 -26-20(6-7-27-18-5-2-13(2 1)9-16(18)20)19(25)24-17- 11-23-10-12-8-14(22)3-4-1 5(12)17/h2-5,8-11H,6-7H2, 1H3,(H,24,25)/t20-/m0/s1; FQAWNARVGLFFLT-FQEVSTJZSA-N |
COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc (c4)F; Fc1ccc2c(c1)cncc2NC(=O)C1(CCOc2cc c(Cl)cc21)OC; CO[C]1(CCOc2ccc(Cl)cc12)C( =O)Nc3cncc4cc(F)ccc34; CO[C@]1(CCOc2c1cc (cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F; CO[C@]1 (CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4cc(F)ccc3 4 |
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 39352 | R88 CHEMBL62855 DB08458 ZINC000003581390 |
3 | C21 H22 Br N O2 | InChI=1S/C21H22BrNO2/c1-2 3(19-10-11-19)14-2-3-15-2 5-20-12-6-17(7-13-20)21(2 4)16-4-8-18(22)9-5-16/h2- 9,12-13,19H,10-11,14-15H2 ,1H3/b3-2+; JAZMZJDLZUDIDG-NSCUHMNNSA-N |
CN(C/C=C/COc1ccc(cc1)C(=O)c2ccc(Br)cc2)C 3CC3; CN(CC=CCOc1ccc(cc1)C(=O)c2ccc(cc2) Br)C3CC3; C[N@@](C\C=C\COc1ccc(cc1)C(=O) c2ccc(cc2)Br)C3CC3; Brc1ccc(cc1)C(=O)c3c cc(OC/C=C/CN(C)C2CC2)cc3; CN(CC=CCOc1ccc (cc1)C(=O)c2ccc(Br)cc2)C3CC3 |
(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE |
| 39353 | R89 CHEMBL5597011 |
12 | C24 H20 Cl F3 N4 O | InChI=1S/C24H20ClF3N4O/c2 5-19-3-1-2-17(12-19)13-30 -10-8-21-20(15-30)22(33)3 2(23-29-9-11-31(21)23)14- 16-4-6-18(7-5-16)24(26,27 )28/h1-7,9,11-12H,8,10,13 -15H2; YLOGPPCKNRATOS-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4n3cc n4)Cc5ccc(cc5)C(F)(F)F; FC(F)(F)c1ccc(CN 2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25 )cc1 |
11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one |
| 39354 | R8A CHEMBL4438468 ZINC000019735472 |
5 | C6 H8 N2 O | InChI=1S/C6H8N2O/c7-6-5(4 -9)2-1-3-8-6/h1-3,9H,4H2, (H2,7,8); FEIACFYXEWBKHU-UHFFFAOYSA-N |
c1nc(N)c(CO)cc1; c1cc(c(nc1)N)CO; Nc1ncc cc1CO |
(2-aminopyridin-3-yl)methanol |
| 39355 | R8B CHEMBL4853061 |
2 | C18 H21 N O8 | InChI=1S/C18H21NO8/c1-25- 18-15(22)16(14(21)13(7-20 )27-18)26-8-11-5-4-9-2-3- 10(17(23)24)6-12(9)19-11/ h2-6,13-16,18,20-22H,7-8H 2,1H3,(H,23,24)/t13-,14+, 15-,16+,18-/m1/s1; OBYVIVUJQDGTKI-RIUYPTKQSA-N |
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O )OCc2ccc3ccc(cc3n2)C(=O)O)O; CO[CH]1O[CH ](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)= O)[CH]1O; COC1C(C(C(C(O1)CO)O)OCc2ccc3cc c(cc3n2)C(=O)O)O; CO[C@@H]1O[C@H](CO)[C@ H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H ]1O |
methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside; 2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid |
| 39356 | R8C CHEMBL3915997 ZINC000114682226 |
1 | C24 H19 F4 N3 O2 | InChI=1S/C24H19F4N3O2/c1- 15(30-23(32)24(26,27)28)2 2(16-5-3-2-4-6-16)33-20-1 1-12-21-17(13-20)14-29-31 (21)19-9-7-18(25)8-10-19/ h2-15,22H,1H3,(H,30,32)/t 15-,22-/m0/s1; UITKQZZSZUEHEA-NYHFZMIOSA-N |
C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3 c4ccc(cc4)F)NC(=O)C(F)(F)F; C[CH](NC(=O) C(F)(F)F)[CH](Oc1ccc2n(ncc2c1)c3ccc(F)cc 3)c4ccccc4; CC(C(c1ccccc1)Oc2ccc3c(c2)cn n3c4ccc(cc4)F)NC(=O)C(F)(F)F; CC(C(Oc1cc 2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O) C(F)(F)F; C[C@H](NC(=O)C(F)(F)F)[C@H](Oc 1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4 |
2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide |
| 39357 | R8D CHEMBL491019 DB08459 ZINC000034891664 |
1 | C20 H12 Cl2 N4 O2 | InChI=1S/C20H12Cl2N4O2/c2 1-13-6-12(10-23)7-15(8-13 )28-19-9-14(3-4-17(19)22) 27-11-18-16-2-1-5-24-20(1 6)26-25-18/h1-9H,11H2,(H, 24,25,26); SVMHTBVIPYVDIL-UHFFFAOYSA-N |
Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c c(c1)C#N; c1cc2c(n[nH]c2nc1)COc3ccc(c(c3 )Oc4cc(cc(c4)Cl)C#N)Cl; N#Cc4cc(Oc3c(Cl) ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4 |
3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile |
| 39358 | R8E CHEMBL489586 DB08460 ZINC000034891728 |
2 | C20 H13 Cl2 N5 O2 | InChI=1S/C20H13Cl2N5O2/c2 1-12-5-11(9-23)6-14(7-12) 29-18-8-13(1-3-16(18)22)2 8-10-17-15-2-4-19(24)25-2 0(15)27-26-17/h1-8H,10H2, (H3,24,25,26,27); KXDIHAQCVNNLIB-UHFFFAOYSA-N |
Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N )c3)n[nH]c2n1; N#Cc4cc(Oc3c(Cl)ccc(OCc2n nc1nc(ccc12)N)c3)cc(Cl)c4; c1cc(c(cc1OCc 2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl |
3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile |
| 39359 | R8F | 2 | C14 H11 N5 O3 | InChI=1S/C14H11N5O3/c20-3 -8-2-19(11-1-10(8)9(4-21) 5-22-11)14-12-13(16-6-15- 12)17-7-18-14/h2-7,10-11H ,1H2,(H,15,16,17,18)/t10- ,11+/m0/s1; JDSDLPGCRCFXJZ-WDEREUQCSA-N |
c1[nH]c2c(n1)ncnc2N3C=C(C4CC3OC=C4C=O)C= O; c1[nH]c2c(n1)ncnc2N3C=C([C@@H]4C[C@H] 3OC=C4C=O)C=O; O=CC1=CO[CH]2C[CH]1C(=CN2 c3ncnc4nc[nH]c34)C=O; O=CC1=CO[C@@H]2C[C @H]1C(=CN2c3ncnc4nc[nH]c34)C=O |
(1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde; (1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde |
| 39360 | R8G CHEMBL1269245 ZINC000095544561 |
0 | C46 H72 N12 O4 | InChI=1S/C46H72N12O4/c1-4 9-17-25-53(26-18-49)11-5- 9-47-37-33-35-40-39-36(44 (60)57(45(61)41(37)39)15- 7-13-55-29-21-51(3)22-30- 55)34-38(48-10-6-12-54-27 -19-50(2)20-28-54)42(40)4 6(62)58(43(35)59)16-8-14- 56-31-23-52(4)24-32-56/h3 3-34,47-48H,5-32H2,1-4H3; KISMKSDSZPCOMD-UHFFFAOYSA-N |
CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C( =O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CC N(C)CC8)C(=O)c2c7c35)CC1; O=C6c2c5c3c(c( NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCC N4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN 8CCN(C)CC8; CN1CCN(CC1)CCCNc2cc3c4c5c2C( =O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCN(CC 6)C)NCCCN7CCN(CC7)C)CCCN8CCN(CC8)C |
2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
| 39361 | R8H | 3 | C28 H30 N4 O4 | InChI=1S/C28H30N4O4/c33-2 5-15-14-24(32(25)19-21-11 -5-2-6-12-21)27(35)31-23( 17-20-9-3-1-4-10-20)26(34 )28(36)30-18-22-13-7-8-16 -29-22/h1-13,16,23-24,26, 34H,14-15,17-19H2,(H,30,3 6)(H,31,35)/t23-,24-,26+/ m1/s1; LGWQYJCCERJRJX-MZKUHISZSA-N |
c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC(=O)C 3CCC(=O)N3Cc4ccccc4; O[CH]([CH](Cc1ccccc 1)NC(=O)[CH]2CCC(=O)N2Cc3ccccc3)C(=O)NCc 4ccccn4; c1ccc(cc1)C[C@H]([C@@H](C(=O)NC c2ccccn2)O)NC(=O)[C@H]3CCC(=O)N3Cc4ccccc 4; O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2 CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4 |
(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide |
| 39362 | R8I | 1 | C23 H20 Cl N5 O2 | InChI=1S/C23H20ClN5O2/c24 -17-6-5-16-12-29(14-22(30 )27-8-7-25)13-20(19(16)9- 17)23(31)28-21-11-26-10-1 5-3-1-2-4-18(15)21/h1-6,9 -11,20H,8,12-14H2,(H,27,3 0)(H,28,31)/t20-/m1/s1; LMKSIQRBKBYNDJ-HXUWFJFHSA-N |
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34) c2c1)CC(=O)NCC#N; N#CCNC(=O)CN1Cc2ccc(Cl )cc2C(C1)C(=O)Nc1cncc2ccccc21; c1ccc2c(c 1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)N CC#N; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc 4c3cc(cc4)Cl)CC(=O)NCC#N; Clc1ccc2CN(C[C H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NCC#N |
(4S)-6-chloro-2-{2-[(cyanomethyl)amino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39363 | R8J ZINC000167031557 |
3 | C11 H8 N6 O3 | InChI=1S/C11H8N6O3/c18-10 -8(16-4-3-13-15-16)6-14-1 7(10)9-2-1-7(5-12-9)11(19 )20/h1-6,14H,(H,19,20); MRJSXXCYZJCFSP-UHFFFAOYSA-N |
c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3; O C(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O |
6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid |
| 39364 | R8K | 1 | C19 H19 F2 N5 O3 S | InChI=1S/C19H19F2N5O3S/c1 -30(28,29)25-17(27)19(21) 9-26(8-18(19)5-2-6-18)16- 14-12-4-3-11(20)7-13(12)2 4-15(14)22-10-23-16/h3-4, 7,10H,2,5-6,8-9H2,1H3,(H, 25,27)(H,22,23,24)/t19-/m 0/s1; KZZPVTBGUAEVQI-IBGZPJMESA-N |
CS(=O)(=O)NC(=O)C1(F)CN(CC21CCC2)c1ncnc2 [NH]c3cc(F)ccc3c12; C[S](=O)(=O)NC(=O)[C ]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c 34; C[S](=O)(=O)NC(=O)[C@@]1(F)CN(CC12CC C2)c3ncnc4[nH]c5cc(F)ccc5c34; CS(=O)(=O) NC(=O)C1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4 ncn3)F)F; CS(=O)(=O)NC(=O)[C@]1(CN(CC12C CC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F |
(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide |
| 39365 | R8L | 1 | C15 H17 N O5 | InChI=1S/C15H17NO5/c1-2-1 1(20-15(16)19)14-13(21-14 )10-6-4-3-5-9(10)7-8-12(1 7)18/h3-8,11,13-14H,2H2,1 H3,(H2,16,19)(H,17,18)/b8 -7+/t11-,13-,14+/m1/s1; APIHDLCQFHISLU-PQPVHHHVSA-N |
CCC(C1C(O1)c2ccccc2C=CC(=O)O)OC(=O)N; CC [C@H]([C@H]1[C@H](O1)c2ccccc2/C=C/C(=O)O )OC(=O)N; CC[CH](OC(N)=O)[CH]1O[CH]1c2cc ccc2C=CC(O)=O; CC[C@@H](OC(N)=O)[C@@H]1O [C@@H]1c2ccccc2\C=C\C(O)=O |
(E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid |
| 39366 | R8N | 1 | C9 H9 F4 N O3 S2 | InChI=1S/C9H9F4NO3S2/c1-1 4-19(16,17)9-6(12)4(10)8( 18-3-2-15)5(11)7(9)13/h14 -15H,2-3H2,1H3; IMCLJEGGCMDONQ-UHFFFAOYSA-N |
CNS(=O)(=O)c1c(c(c(c(c1F)F)SCCO)F)F; CN[ S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F |
2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methyl-benzenesulfonamide |
| 39367 | R8O | 1 | C24 H23 Cl N4 O2 | InChI=1S/C24H23ClN4O2/c25 -17-6-5-16-12-29(14-23(30 )27-18-7-8-18)13-21(20(16 )9-17)24(31)28-22-11-26-1 0-15-3-1-2-4-19(15)22/h1- 6,9-11,18,21H,7-8,12-14H2 ,(H,27,30)(H,28,31)/t21-/ m1/s1; ULPUVHVLGAEZBJ-OAQYLSRUSA-N |
c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C l)CC(=O)NC5CC5; c1ccc2c(c1)cncc2NC(=O)[C @@H]3CN(Cc4c3cc(cc4)Cl)CC(=O)NC5CC5; Clc 1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1) CC(=O)NC5CC5; Clc1ccc2CN(CC(c2c1)C(=O)Nc 1cncc2ccccc21)CC(=O)NC1CC1; Clc1ccc2CN(C [C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)N C5CC5 |
(4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39368 | R8P ZINC000013546082 |
3 | C8 H9 N O3 | InChI=1S/C8H9NO3/c1-6(10) 7-2-4-8(5-3-7)9(11)12/h2- 6,10H,1H3/t6-/m0/s1; CRJFHXYELTYDSG-LURJTMIESA-N |
C[C@@H](c1ccc(cc1)[N+](=O)[O-])O; C[CH]( O)c1ccc(cc1)[N+]([O-])=O; CC(c1ccc(cc1)[ N+](=O)[O-])O; C[C@H](O)c1ccc(cc1)[N+]([ O-])=O; c1cc(ccc1[N+]([O-])=O)C(C)O |
(1S)-1-(4-nitrophenyl)ethan-1-ol |
| 39369 | R8Q | 1 | C10 H11 F4 N O2 S2 | InChI=1S/C10H11F4NO2S2/c1 -3-4-18-9-5(11)7(13)10(8( 14)6(9)12)19(16,17)15-2/h 15H,3-4H2,1-2H3; NTKHWXIITXMCEJ-UHFFFAOYSA-N |
CCCSc1c(F)c(F)c(c(F)c1F)[S](=O)(=O)NC; C CCSc1c(c(c(c(c1F)F)S(=O)(=O)NC)F)F |
2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide |
| 39370 | R8R | 2 | C19 H19 F N4 O2 | InChI=1S/C19H19FN4O2/c20- 11-2-3-12-14(8-11)23-16-1 5(12)17(22-10-21-16)24-7- 6-19(4-1-5-19)13(9-24)18( 25)26/h2-3,8,10,13H,1,4-7 ,9H2,(H,25,26)(H,21,22,23 )/t13-/m1/s1; BNVOKYLFRJDXFX-CYBMUJFWSA-N |
OC(=O)[C@H]1CN(CCC12CCC2)c3ncnc4[nH]c5cc (F)ccc5c34; c1cc2c(cc1F)[nH]c3c2c(ncn3)N 4CCC5(CCC5)[C@H](C4)C(=O)O; OC(=O)[CH]1C N(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34; c 1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)C( C4)C(=O)O; O=C(O)C1CN(CCC21CCC2)c1ncnc2[ NH]c3cc(F)ccc3c21 |
(5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid |
| 39371 | R8S ZINC000000330579 |
11 | C5 H8 N4 O | InChI=1S/C5H8N4O/c1-10-4- 2-3-7-5(8-4)9-6/h2-3H,6H2 ,1H3,(H,7,8,9); HXQPYFMXCAIHAB-UHFFFAOYSA-N |
COc1ccnc(NN)n1; COc1ccnc(n1)NN; c1(nc(cc n1)OC)NN |
2-hydrazinyl-4-methoxypyrimidine |
| 39372 | R8T | 1 | C12 H21 N O7 | InChI=1S/C12H21NO7/c1-5(1 5)13-10-7(11(18)9(17)4-14 )2-6(12(19)20)3-8(10)16/h 6-11,14,16-18H,2-4H2,1H3, (H,13,15)(H,19,20)/t6-,7- ,8+,9-,10+,11+/m1/s1; DHTDKODYGURRPR-UUFBCVLASA-N |
CC(=O)NC1C(CC(CC1O)C(=O)O)C(C(CO)O)O; CC (=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH] (O)CO)C(O)=O; CC(=O)N[C@H]1[C@@H](CC(C[C @@H]1O)C(=O)O)[C@@H]([C@@H](CO)O)O; CC(= O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H]( O)[C@H](O)CO)C(O)=O |
(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid; isocarba-DANA |
| 39373 | R8U CHEMBL3544978 DB12817 |
2 | C22 H22 F N5 O7 | InChI=1S/C22H22FN5O7/c1-8 -7-33-21(32)28(8)17-12-4- 11-5-22(18(29)24-20(31)25 -19(22)30)16-10(3)34-9(2) 6-27(16)14(11)13(23)15(12 )35-26-17/h4,8-10,16H,5-7 H2,1-3H3,(H2,24,25,29,30, 31)/t8-,9+,10-,16+/m0/s1; ZSWMIFNWDQEXDT-ZESJGQACSA-N |
C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(o nc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O) NC3=O; CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O )C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O; C[C@@H ]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)C C6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O; C [CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6 [CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O |
Zoliflodacin; (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione |
| 39374 | R8V ZINC000000335289 |
17 | C9 H9 N O2 | InChI=1S/C9H9NO2/c1-10-8( 11)6-4-2-3-5-7(6)9(10)12/ h2-5,8,11H,1H3/t8-/m0/s1; UCEXMNLISKKYAE-QMMMGPOBSA-N |
CN1[CH](O)c2ccccc2C1=O; CN1[C@@H](O)c2cc ccc2C1=O; c1cc2c(cc1)C(N(C)C2O)=O; CN1[C @H](c2ccccc2C1=O)O; CN1C(c2ccccc2C1=O)O |
(3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one |
| 39375 | R8W | 1 | C21 H20 N4 O2 | InChI=1S/C21H20N4O2/c1-13 (2)16-4-3-5-17-18(20(21(2 6)27)24-19(16)17)15-8-6-1 4(7-9-15)10-25-12-22-11-2 3-25/h3-9,11-13,24H,10H2, 1-2H3,(H,26,27); PWOCNZSEEMMUEH-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cn cn4)cc3; CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3 )Cn4cncn4)C(=O)O |
7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 39376 | R8X | 2 | C23 H25 Cl N4 O4 S | InChI=1S/C23H25ClN4O4S/c1 -27(9-10-32-2)33(30,31)28 -14-17-7-8-18(24)11-20(17 )21(15-28)23(29)26-22-13- 25-12-16-5-3-4-6-19(16)22 /h3-8,11-13,21H,9-10,14-1 5H2,1-2H3,(H,26,29)/t21-/ m1/s1; WMOVBRSKQFDZDB-OAQYLSRUSA-N |
CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C (=O)Nc3cncc4c3cccc4)Cl; COCCN(C)[S](=O)( =O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(C l)ccc4C1; CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C (C1)C(=O)Nc3cncc4c3cccc4)Cl; COCCN(C)[S] (=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4c c(Cl)ccc4C1; COCCN(C)S(=O)(=O)N1Cc2ccc(C l)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2-methoxyethyl)(methyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39377 | R8Y ZINC000038022904 |
3 | C10 H13 N O3 S | InChI=1S/C10H13NO3S/c1-2- 11(6-5-9(12)13)10(14)8-4- 3-7-15-8/h3-4,7H,2,5-6H2, 1H3,(H,12,13); MURLSDPMXFXJIW-UHFFFAOYSA-N |
CCN(CCC(=O)O)C(=O)c1cccs1; C(CCN(C(c1scc c1)=O)CC)(O)=O; CCN(CCC(O)=O)C(=O)c1sccc 1 |
N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine |
| 39378 | R8Z | 1 | C16 H17 F N4 O2 S | InChI=1S/C16H17FN4O2S/c1- 21(11-3-2-6-24(22,23)8-11 )16-14-12-5-4-10(17)7-13( 12)20-15(14)18-9-19-16/h4 -5,7,9,11H,2-3,6,8H2,1H3, (H,18,19,20)/t11-/m1/s1; FUQOCUYHHLENJU-LLVKDONJSA-N |
CN([CH]1CCC[S](=O)(=O)C1)c2ncnc3[nH]c4cc (F)ccc4c23; O=S1(=O)CCCC(C1)N(C)c1ncnc2[ NH]c3cc(F)ccc3c21; CN([C@@H]1CCC[S](=O)( =O)C1)c2ncnc3[nH]c4cc(F)ccc4c23; CN(c1c2 c3ccc(cc3[nH]c2ncn1)F)C4CCCS(=O)(=O)C4; CN(c1c2c3ccc(cc3[nH]c2ncn1)F)[C@@H]4CCCS (=O)(=O)C4 |
(3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione |
| 39379 | R90 CHEMBL4438255 |
4 | C16 H18 N8 O S2 | InChI=1S/C16H18N8OS2/c17- 13-20-23-16(26-13)24-7-6- 11(9-24)18-14-21-22-15(27 -14)19-12(25)8-10-4-2-1-3 -5-10/h1-5,11H,6-9H2,(H2, 17,20)(H,18,21)(H,19,22,2 5)/t11-/m1/s1; XEPCFWCPQXKTNL-LLVKDONJSA-N |
Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccc cc4)nn3; c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@ H]3CCN(C3)c4nnc(s4)N; Nc1sc(nn1)N2CC[C@H ](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3; c1ccc(cc 1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N |
~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide |
| 39380 | R91 ZINC000040864221 |
2 | C16 H20 F2 O4 | InChI=1S/C16H20F2O4/c1-10 (2)7-13(19)11-3-4-14(22-1 6(17)18)15(8-11)21-12-5-6 -20-9-12/h3-4,8,10,12,16H ,5-7,9H2,1-2H3/t12-/m1/s1; IXURVUHDDXFYDR-GFCCVEGCSA-N |
FC(F)Oc2c(OC1CCOC1)cc(cc2)C(=O)CC(C)C; C C(C)CC(=O)c1ccc(c(c1)OC2CCOC2)OC(F)F; CC (C)CC(=O)c1ccc(OC(F)F)c(O[CH]2CCOC2)c1; CC(C)CC(=O)c1ccc(c(c1)O[C@@H]2CCOC2)OC(F )F; CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CC OC2)c1 |
1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one |
| 39381 | R92 ZINC000000638492 |
1 | C15 H15 Cl N2 O4 S | InChI=1S/C15H15ClN2O4S/c1 -9(11-4-2-3-5-13(11)19)18 -15(20)10-6-7-12(16)14(8- 10)23(17,21)22/h2-9,19H,1 H3,(H,18,20)(H2,17,21,22) /t9-/m0/s1; YTZRBQIEUYQFPK-VIFPVBQESA-N |
CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N )Cl; C[C@@H](c1ccccc1O)NC(=O)c2ccc(c(c2) S(=O)(=O)N)Cl; C[CH](NC(=O)c1ccc(Cl)c(c1 )[S](N)(=O)=O)c2ccccc2O; C[C@H](NC(=O)c1 ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O |
4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide |
| 39382 | R93 | 2 | C27 H20 Cl N3 O4 | InChI=1S/C27H20ClN3O4/c1- 15-6-11-18(12-20(15)26(33 )31-34)35-27-29-23-13-21( 22(28)14-24(23)30-27)17-9 -7-16(8-10-17)19-4-2-3-5- 25(19)32/h2-14,32,34H,1H3 ,(H,29,30)(H,31,33); YSNIPFQCRHRGSO-UHFFFAOYSA-N |
O=C(NO)c1cc(ccc1C)Oc2nc3c(n2)cc(c(c3)Cl) c5ccc(c4c(cccc4)O)cc5; Cc1ccc(cc1C(=O)NO )Oc2[nH]c3cc(c(cc3n2)c4ccc(cc4)c5ccccc5O )Cl; Cc1ccc(Oc2[nH]c3cc(Cl)c(cc3n2)c4ccc (cc4)c5ccccc5O)cc1C(=O)NO |
5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide |
| 39383 | R94 CHEMBL1195612 ZINC000014948574 |
1 | C31 H35 N5 O4 | InChI=1S/C31H35N5O4/c37-2 8-11-10-24(36-17-2-1-3-18 -36)19-25(28)29(38)21-6-8 -22(9-7-21)30(39)34-26-5- 4-14-33-20-27(26)35-31(40 )23-12-15-32-16-13-23/h6- 13,15-16,19,26-27,33,37H, 1-5,14,17-18,20H2,(H,34,3 9)(H,35,40)/t26-,27-/m1/s 1; VXVVBHZWCMDJPJ-KAYWLYCHSA-N |
c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N [C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5; Oc1ccc (cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3 NC(=O)c4ccncc4)N5CCCCC5; O=C(c1ccncc1)NC 5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O) N4CCCCC4; c1cc(ccc1C(=O)c2cc(ccc2O)N3CCC CC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5; Oc1cc c(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C @H]3NC(=O)c4ccncc4)N5CCCCC5 |
N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE |
| 39384 | R95 | 2 | C22 H20 Cl N5 O3 S | InChI=1S/C22H20ClN5O3S/c1 -27(9-8-24)32(30,31)28-13 -16-6-7-17(23)10-19(16)20 (14-28)22(29)26-21-12-25- 11-15-4-2-3-5-18(15)21/h2 -7,10-12,20H,9,13-14H2,1H 3,(H,26,29)/t20-/m1/s1; JGGCTEVCEKJRSX-HXUWFJFHSA-N |
CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)N c3cncc4c3cccc4)Cl; CN(CC#N)[S](=O)(=O)N1 C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc 4C1; CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2[C@@H] (C1)C(=O)Nc3cncc4c3cccc4)Cl; CN(CC#N)[S] (=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4c c(Cl)ccc4C1; N#CCN(C)S(=O)(=O)N1Cc2ccc(C l)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
(4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 39385 | R96 CHEMBL1188031 ZINC000014948580 |
1 | C33 H39 N5 O4 | InChI=1S/C33H39N5O4/c1-33 (2)14-4-18-38(21-33)25-10 -11-29(39)26(19-25)30(40) 22-6-8-23(9-7-22)31(41)36 -27-5-3-15-35-20-28(27)37 -32(42)24-12-16-34-17-13- 24/h6-13,16-17,19,27-28,3 5,39H,3-5,14-15,18,20-21H 2,1-2H3,(H,36,41)(H,37,42 )/t27-,28-/m1/s1; AHKNXDNYSCVWET-VSGBNLITSA-N |
CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C( =O)NC4CCCNCC4NC(=O)c5ccncc5)O)C; CC1(C)C CCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O) N[CH]4CCCNC[CH]4NC(=O)c5ccncc5; CC1(C)CC CN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N [C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5; O=C(c1 ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3 cc(ccc3O)N4CCCC(C4)(C)C; CC1(CCCN(C1)c2c cc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCN C[C@H]4NC(=O)c5ccncc5)O)C |
N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE |
| 39386 | R97 ZINC000039148305 |
1 | C10 H10 N2 S | InChI=1S/C10H10N2S/c1-8-7 -13-10(12-8)6-9-4-2-3-5-1 1-9/h2-5,7H,6H2,1H3; YKMZZWADKYKWAT-UHFFFAOYSA-N |
Cc1csc(Cc2ccccn2)n1; Cc1csc(n1)Cc2ccccn2 ; C(c1ccccn1)c2nc(C)cs2 |
2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine |
| 39387 | R98 | 2 | C17 H14 F N5 | InChI=1S/C17H14FN5/c1-23( 9-12-4-2-3-7-19-12)17-15- 13-6-5-11(18)8-14(13)22-1 6(15)20-10-21-17/h2-8,10H ,9H2,1H3,(H,20,21,22); REQNIKUYNKHSBT-UHFFFAOYSA-N |
Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1 ; CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F ; CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23 |
7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-amine |
| 39388 | R99 DB03573 ZINC000012503755 |
1 | C19 H28 N2 O5 | InChI=1S/C19H28N2O5/c1-13 (2)10-11-20-18(25)15(9-8- 14-6-4-3-5-7-14)21-19(26) 16(22)12-17(23)24/h3-7,13 ,15-16,22H,8-12H2,1-2H3,( H,20,25)(H,21,26)(H,23,24 )/t15-,16+/m1/s1; KVZMXOVSHIMGNA-CVEARBPZSA-N |
CC(C)CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@ @H](O)CC(O)=O; CC(C)CCNC(=O)[CH](CCc1ccc cc1)NC(=O)[CH](O)CC(O)=O; CC(C)CCNC(=O)C (CCc1ccccc1)NC(=O)C(CC(=O)O)O; CC(C)CCNC (=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CC(=O) O)O; O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC c1ccccc1 |
N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE; WRR-99 |
| 39389 | R9A | 1 | C49 H69 N7 O Ru | InChI=1S/C29H35N3O.C10H18 N2.C10H16N2.Ru/c1-32(2)25 -14-10-15-26(22-25)33-21- 9-7-5-3-4-6-8-12-23-18-20 -31-29-27(23)17-16-24-13- 11-19-30-28(24)29;2*1-3-7 -11-9(5-1)10-6-2-4-8-12-1 0;/h10-11,13-20,22H,3-9,1 2,21H2,1-2H3;9-10H,1-8H2; 1,5,9-10H,2-4,6-8H2;/q3*- 2;+6; KSZLCAAYKNWBHP-UHFFFAOYSA-N |
CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=C N5C4=C3N([Ru]567(N8CCCCC8C9N6CCCC9)N1CCC CC1C1N7CCC=C1)C=C2; CN(C)c1cccc(OCCCCCCC CCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N 8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[C H]%11C=CCCN7%11)c1; CN(C)c1cccc(OCCCCCCC CCC2=C3C=CC4=CC=CN5C4=C3N(C=C2)[Ru]567(N 8CCCC[C@@H]8[C@H]9CCCCN69)N%10CCCC[C@@H] %10[C@@H]%11C=CCCN7%11)c1; O(c1cccc(N(C) C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C= C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=C C9C%10N%11CCCC%10 |
RUTHENIUM WIRE, 9 CARBON LINKER; BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM |
| 39390 | R9B CHEMBL4216226 ZINC000263620368 |
2 | C29 H23 Cl N4 O5 | InChI=1S/C29H23ClN4O5/c30 -19-7-9-22-20(13-19)18(12 -26(36)32-22)15-31-29(39) 24(10-16-4-2-1-3-5-16)34- 28(38)17-6-8-23-21(11-17) 25(35)14-27(37)33-23/h1-9 ,11-14,24H,10,15H2,(H,31, 39)(H,32,36)(H,34,38)(H2, 33,35,37)/t24-/m0/s1; DNDMLXSODUEUMP-DEOSSOPVSA-N |
Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O) c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5; c1cc c(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl) NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O; OC1=CC(= O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O) NCC4=CC(=O)Nc5ccc(Cl)cc45; c1ccc(cc1)C[C @@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(= O)c4ccc5c(c4)C(=CC(=O)N5)O; OC1=CC(=O)Nc 2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NC C4=CC(=O)Nc5ccc(Cl)cc45 |
N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo |
| 39391 | R9C | 1 | C22 H23 N O2 | InChI=1S/C22H23NO2/c1-15- 10-11-20-19(12-15)18-9-5- 8-17(13-21(24)25)22(18)23 (20)14-16-6-3-2-4-7-16/h2 -4,6-7,10-12,17H,5,8-9,13 -14H2,1H3,(H,24,25)/t17-/ m0/s1; YQRYHVGDJGSFPH-KRWDZBQOSA-N |
O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21 ; Cc1ccc2c(c1)c3c(n2Cc4ccccc4)[C@@H](CCC 3)CC(=O)O; Cc1ccc2n(Cc3ccccc3)c4[CH](CCC c4c2c1)CC(O)=O; Cc1ccc2c(c1)c3c(n2Cc4ccc cc4)C(CCC3)CC(=O)O; Cc1ccc2n(Cc3ccccc3)c 4[C@@H](CCCc4c2c1)CC(O)=O |
[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid |
| 39392 | R9D ZINC000031969756 |
2 | C10 H12 F N O2 | InChI=1S/C10H12FNO2/c1-14 -10(13)9(12)6-7-2-4-8(11) 5-3-7/h2-5,9H,6,12H2,1H3/ t9-/m1/s1; NCSHKOSBEYDZFY-SECBINFHSA-N |
c1(ccc(cc1)F)CC(N)C(OC)=O; COC(=O)[CH](N )Cc1ccc(F)cc1; COC(=O)[C@H](N)Cc1ccc(F)c c1; COC(=O)C(Cc1ccc(cc1)F)N; COC(=O)[C@@ H](Cc1ccc(cc1)F)N |
methyl 4-fluoro-D-phenylalaninate |
| 39393 | R9E | 1 | C18 H14 Cl F N2 O2 | InChI=1S/C18H14ClFN2O2/c1 -24-17-8-14-12(7-15(17)20 )9-21-10-16(14)22-18(23)6 -11-3-2-4-13(19)5-11/h2-5 ,7-10H,6H2,1H3,(H,22,23); KXCZEZCRICVIKU-UHFFFAOYSA-N |
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F; Clc1cccc(c1)CC(=O)Nc1cncc2cc(F)c(cc21)OC ; COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl |
2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide |
| 39394 | R9F | 2 | C10 H7 F N4 | InChI=1S/C10H7FN4/c11-5-1 -2-6-7(3-5)15-10-8(6)9(12 )13-4-14-10/h1-4H,(H3,12, 13,14,15); LFMLBPCSGKLSSW-UHFFFAOYSA-N |
Nc1ncnc2[nH]c3cc(F)ccc3c12; Fc1ccc2c(c1) [NH]c1ncnc(N)c21; c1cc2c(cc1F)[nH]c3c2c( ncn3)N |
7-fluoro-9H-pyrimido[4,5-b]indol-4-amine |
| 39395 | R9G ZINC000000284712 |
4 | C12 H15 N O2 | InChI=1S/C12H15NO2/c1-15- 11-6-4-5-10(9-11)12(14)13 -7-2-3-8-13/h4-6,9H,2-3,7 -8H2,1H3; WMEQIJXKEGOFTK-UHFFFAOYSA-N |
c2c(C(N1CCCC1)=O)cc(cc2)OC; COc1cccc(c1) C(=O)N2CCCC2 |
(3-methoxyphenyl)(pyrrolidin-1-yl)methanone |
| 39396 | R9H | 1 | C28 H42 Mn Mo6 N6 O28 S2 | InChI=1S/C14H22N3O5S.C14H 20N3O5S.Mn.6Mo.12H2O.6O/c 2*18-6-14(7-19,8-20)17-11 (21)4-2-1-3-10-12-9(5-23- 10)15-13(22)16-12;;;;;;;; ;;;;;;;;;;;;;;;;;/h9-10,1 2H,1-8H2,(H,17,21)(H2,15, 16,22);1,3,9-10,12H,2,4-8 H2,(H,17,21)(H2,15,16,22) ;;;;;;;;12*1H2;;;;;;/q2*+ 6;;6*+2;;;;;;;;;;;;;;;;;; /p-12/b;3-1+;;;;;;;;;;;;; ;;;;;;;;;;;;/t2*9-,10-,12 -;;;;;;;;;;;;;;;;;;;;;;;; ;/m00.................... ...../s1; FAMSJMQNBBSNDI-XDUIEFGPSA-B |
C1C2C(C(S1)CCCCC(=O)NC34C[O+2]56[Mn]7891 [O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[ Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11 )(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O ])([O])[O])([O])[O])NC(=O)CCC=CC1C3C(CS1 )NC(=O)N3)([O])[O])([O])[O])([O])[O])NC( =O)N2; O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[ C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC34C[O++] 56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[M o]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17 %18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11 %17)(C[O++]%13%15%18)NC(=O)CC\C=C\[C@@H] %19SC[C@@H]%20NC(=O)N[C@H]%19%20; C1[C@H ]2[C@@H]([C@@H](S1)CCCCC(=O)NC34C[O+2]56 [Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo] 5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo] %10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6 )([O])[O])([O])[O])([O])[O])NC(=O)CC/C=C /[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)([O])[O ])([O])[O])([O])[O])NC(=O)N2; O.O.O.O.O. O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O) N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%1 0%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O ++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++ ]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)N C(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19 %20 |
Anderson-Evans polyoxometalate (biotin-functionalised) |
| 39397 | R9I | 2 | C23 H23 Cl N4 O5 S | InChI=1S/C23H23ClN4O5S/c1 -27(14-22(29)33-2)34(31,3 2)28-12-16-7-8-17(24)9-19 (16)20(13-28)23(30)26-21- 11-25-10-15-5-3-4-6-18(15 )21/h3-11,20H,12-14H2,1-2 H3,(H,26,30)/t20-/m1/s1; GLLFHKJANJSNEG-HXUWFJFHSA-N |
CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C( =O)Nc3cncc4c3cccc4)Cl; COC(=O)CN(C)[S](= O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc( Cl)ccc4C1; CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc (cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl; C OC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2 cncc3ccccc23)c4cc(Cl)ccc4C1; O=C(OC)CN(C )S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cn cc2ccccc21 |
methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate |
| 39398 | R9J ZINC000008702850 |
8 | C11 H15 N O2 | InChI=1S/C11H15NO2/c1-8-4 -6-9(7-5-8)12-11(2,3)10(1 3)14/h4-7,12H,1-3H3,(H,13 ,14); SDRDMLFVFFTPAW-UHFFFAOYSA-N |
c1(ccc(cc1)C)NC(C)(C)C(O)=O; Cc1ccc(NC(C )(C)C(O)=O)cc1; Cc1ccc(cc1)NC(C)(C)C(=O) O |
2-methyl-N-(4-methylphenyl)-L-alanine |
| 39399 | R9K | 2 | C16 H12 Cl N O2 | InChI=1S/C16H12ClNO2/c1-9 -5-4-7-11-13(10-6-2-3-8-1 2(10)17)15(16(19)20)18-14 (9)11/h2-8,18H,1H3,(H,19, 20); CXZJJQHOJSSHGW-UHFFFAOYSA-N |
Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3Cl; Cc1 cccc2c1[nH]c(c2c3ccccc3Cl)C(=O)O |
3-(2-chlorophenyl)-7-methyl-1~{H}-indole-2-carboxylic acid |
| 39400 | R9L | 1 | C14 H13 F N4 O2 S | InChI=1S/C14H13FN4O2S/c15 -9-1-2-10-11(3-9)19-14-12 (10)13(17-7-18-14)16-4-8- 5-22(20,21)6-8/h1-3,7-8H, 4-6H2,(H2,16,17,18,19); JVQPJNYREDESAV-UHFFFAOYSA-N |
c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CS(=O)(=O )C4; O=S1(=O)CC(CNc2ncnc3[NH]c4cc(F)ccc4 c23)C1; Fc1ccc2c([nH]c3ncnc(NCC4C[S](=O) (=O)C4)c23)c1 |
3-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |