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# | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
---|---|---|---|---|---|---|
42601 | Y2E | 4 | C24 H26 Cl F4 N7 O4 | InChI=1S/C24H26ClF4N7O4/c 1-32-10-12-2-4-14-17(8-12 )36(23(39)40-7-6-24(27,28 )29)18(11-33-22(30)31)19( 14)35-21(38)20(37)34-13-3 -5-15(25)16(26)9-13/h2-5, 8-9,18-19,32H,6-7,10-11H2 ,1H3,(H,34,37)(H,35,38)(H 4,30,31,33)/t18-,19+/m1/s 1; PUALTKTUZNGQRL-MOPGFXCFSA-N |
CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c 3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1; [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C (=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c( c3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2cc c(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC; CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c( c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F; CNCc1 ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C @@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1 |
3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
42602 | Y2F ZINC000095587214 |
2 | C22 H31 F N4 O | InChI=1S/C22H31FN4O/c1-15 -8-20(27-22(24)9-15)12-18 -13-25-14-21(18)28-7-6-26 -16(2)10-17-4-3-5-19(23)1 1-17/h3-5,8-9,11,16,18,21 ,25-26H,6-7,10,12-14H2,1- 2H3,(H2,24,27)/t16-,18+,2 1-/m0/s1; AUSIEXNWJKDTQY-CDXJDZJCSA-N |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@ H](C)Cc3cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC 2OCCNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c 1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; C[C@ @H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3c c(C)cc(N)n3; Fc1cccc(c1)CC(NCCOC2C(CNC2) Cc3nc(N)cc(c3)C)C |
6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
42603 | Y2G ZINC000069537964 |
1 | C14 H21 N3 O4 | InChI=1S/C14H21N3O4/c1-11 -3-4-12(21-11)13(18)16-6- 8-17(9-7-16)14(19)15-5-10 -20-2/h3-4H,5-10H2,1-2H3, (H,15,19); JJPYFJYYNVUAAE-UHFFFAOYSA-N |
Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC; COC CNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2; N2(CCN (C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O |
N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide |
42604 | Y2I | 1 | C30 H36 N6 O2 | InChI=1S/C30H36N6O2/c1-20 -6-9-28(38-11-10-34(3)4)1 5-29(20)30(37)33-21(2)22- 12-23(25-16-31-35(5)18-25 )14-24(13-22)26-17-32-36( 19-26)27-7-8-27/h6,9,12-1 9,21,27H,7-8,10-11H2,1-5H 3,(H,33,37); IVASDCDNDJPYPH-UHFFFAOYSA-N |
Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3) C4CC4)c5cnn(c5)C)OCCN(C)C; Cc1ccc(cc1C(= O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5c nn(c5)C)OCCN(C)C; C[C@@H](NC(=O)c1cc(OCC N(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5 cnn(C)c5; CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C )c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1; C [CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c 2)c3cnn(c3)C4CC4)c5cnn(C)c5 |
N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide |
42605 | Y2J | 1 | C13 H18 Cl N3 O4 | InChI=1S/C13H18ClN3O4/c1- 20-9-4-15-13(19)17-7-5-16 (6-8-17)12(18)10-2-3-11(1 4)21-10/h2-3H,4-9H2,1H3,( H,15,19); VHIWNIAUJINVEH-UHFFFAOYSA-N |
COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2; CO CCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl; N2(C CN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O |
4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide |
42606 | Y2K | 4 | C23 H24 Cl F4 N7 O4 | InChI=1S/C23H24ClF4N7O4/c 1-31-8-11-2-4-13-16(6-11) 35(22(38)39-10-23(26,27)2 8)17(9-32-21(29)30)18(13) 34-20(37)19(36)33-12-3-5- 14(24)15(25)7-12/h2-7,17- 18,31H,8-10H2,1H3,(H,33,3 6)(H,34,37)(H4,29,30,32)/ t17-,18+/m1/s1; ZQTHNGZNKSRWJH-MSOLQXFVSA-N |
CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c 3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1; CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c( c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F; [H]/N= C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC (F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl; CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F )c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2 c1; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2 N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC |
2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
42607 | Y2M | 1 | C15 H21 N3 O3 | InChI=1S/C15H21N3O3/c1-11 -2-5-13(21-11)14(19)17-6- 8-18(9-7-17)15(20)16-10-1 2-3-4-12/h2,5,12H,3-4,6-1 0H2,1H3,(H,16,20); ZXYKAGVWWGHBFN-UHFFFAOYSA-N |
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N 3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3 |
N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide |
42608 | Y2N | 1 | C27 H31 N5 O2 S | InChI=1S/C27H31N5O2S/c1-1 8-6-7-24(34-9-8-31(3)4)13 -25(18)27(33)30-19(2)20-1 0-21(23-14-29-32(5)16-23) 12-22(11-20)26-15-28-17-3 5-26/h6-7,10-17,19H,8-9H2 ,1-5H3,(H,30,33); HGOCITQKFLPHLS-UHFFFAOYSA-N |
CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c 1)c1cncs1)c1cn(C)nc1; C[CH](NC(=O)c1cc(O CCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4sc nc4; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cn cs3)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=O) N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)O CCN(C)C; C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc 1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4 |
5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide |
42609 | Y2O | 4 | C28 H29 Cl F N7 O4 | InChI=1S/C28H29ClFN7O4/c1 -33-13-17-7-9-19-22(11-17 )37(28(40)41-15-16-5-3-2- 4-6-16)23(14-34-27(31)32) 24(19)36-26(39)25(38)35-1 8-8-10-20(29)21(30)12-18/ h2-12,23-24,33H,13-15H2,1 H3,(H,35,38)(H,36,39)(H4, 31,32,34)/t23-,24+/m1/s1; JMHDRQIIOQZAQE-RPWUZVMVSA-N |
CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c( c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4; CNCc1c cc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@ @H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1; Clc 1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC (=N)N)C(=O)OCc1ccccc1)CNC; [H]/N=C(/N)\N C[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3 )CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl; CNCc1c cc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH] (CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1 |
benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
42610 | Y2P CHEMBL4787599 |
4 | C29 H27 F5 N6 O4 | InChI=1S/C29H27F5N6O4/c1- 16(29(32,33)34)39(12-17-3 -6-20(30)7-4-17)25(42)15- 40-26(43)28(37-27(40)44)1 0-23(31)21-9-18(5-8-22(21 )28)19-11-36-38(13-19)14- 24(41)35-2/h3-9,11,13,16, 23H,10,12,14-15H2,1-2H3,( H,35,41)(H,37,44)/t16-,23 +,28-/m0/s1; SWXCHCQCWFXILM-DAXQEMQKSA-N |
N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC) F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F) F)=O; C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C( =O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cn n(c5)CC(=O)NC)F)NC2=O; CC(C(F)(F)F)N(Cc1 ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4) c5cnn(c5)CC(=O)NC)F)NC2=O; CNC(=O)Cn1cc( cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(= O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O; C NC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@] 34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C) C(F)(F)F)C4=O |
2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide |
42611 | Y2R | 1 | C29 H33 N3 O2 S2 | InChI=1S/C29H33N3O2S2/c1- 19-7-8-24(34-12-11-32(3)4 )17-26(19)29(33)31-20(2)2 1-14-22(27-6-5-13-35-27)1 6-23(15-21)28-10-9-25(18- 30)36-28/h5-10,13-17,20H, 11-12,18,30H2,1-4H3,(H,31 ,33); LNRHXFDDRMUVPS-UHFFFAOYSA-N |
NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O) c1cc(OCCN(C)C)ccc1C; Cc1ccc(cc1C(=O)NC(C )c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C ; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3c cc(s3)CN)c4cccs4)OCCN(C)C; C[CH](NC(=O)c 1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc 3)c4sccc4; C[C@@H](NC(=O)c1cc(OCCN(C)C)c cc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4 |
N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide |
42612 | Y2S | 2 | C26 H30 F3 N3 O3 | InChI=1S/C26H30F3N3O3/c1- 30-24(33)13-18-4-3-5-19(1 2-18)15-32-25(34)22-14-20 (23(35-2)16-31-22)9-6-17- 7-10-21(11-8-17)26(27,28) 29/h3-6,9,12,14,16-17,21H ,7-8,10-11,13,15H2,1-2H3, (H,30,33)(H,32,34)/b9-6+/ t17-,21-; YBEYBRFOUHYJAL-ZDXIVYMOSA-N |
CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/ C=C/C3CCC(CC3)C(F)(F)F; CNC(=O)Cc1cccc(C NC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)( F)F)c(OC)cn2)c1; C(NCc1cc(CC(NC)=O)ccc1) (=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F) (F)F)OC; CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c (cn2)OC)C=CC3CCC(CC3)C(F)(F)F; CNC(=O)Cc 1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F )(F)F)c(OC)cn2)c1 |
5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide |
42613 | Y2V | 1 | C13 H16 F3 N3 O3 | InChI=1S/C13H16F3N3O3/c1- 9-2-3-10(22-9)11(20)18-4- 6-19(7-5-18)12(21)17-8-13 (14,15)16/h2-3H,4-8H2,1H3 ,(H,17,21); RWJVYBNMCXCYMJ-UHFFFAOYSA-N |
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F ; N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O )CC2; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC( F)(F)F |
4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide |
42614 | Y2W | 4 | C7 H15 N O6 S | InChI=1S/C7H15NO6S/c8-4-1 -5(9)7(11)6(10)3(4)2-15(1 2,13)14/h3-7,9-11H,1-2,8H 2,(H,12,13,14)/t3-,4+,5-, 6+,7+/m0/s1; UVCDOBMNOOKYMK-PJEQPVAWSA-N |
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O) CS(=O)(=O)O)N; N[C@@H]1C[C@H](O)[C@@H](O )[C@H](O)[C@H]1C[S](O)(=O)=O; C1C(C(C(C( C1O)O)O)CS(=O)(=O)O)N; N[CH]1C[CH](O)[CH ](O)[CH](O)[CH]1C[S](O)(=O)=O |
[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid |
42615 | Y2Y | 0 | C7 H13 N O5 | InChI=1S/C7H13NO5/c8-4(3- 7(12)13)5(9)1-2-6(10)11/h 4-5,9H,1-3,8H2,(H,10,11)( H,12,13)/t4-,5+/m0/s1; XBEFTDYWKMUVOR-CRCLSJGQSA-N |
C(CC(=O)O)C(C(CC(=O)O)N)O; N[CH](CC(O)=O )[CH](O)CCC(O)=O; NC(CC(O)=O)C(CCC(=O)O) O; C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O; N[ C@@H](CC(O)=O)[C@H](O)CCC(O)=O |
(3S,4R)-3-amino-4-hydroxyheptanedioic acid |
42616 | Y3 CHEMBL144613 ZINC000001621007 |
3 | C12 H11 N O8 S2 | InChI=1S/C12H11NO8S2/c1-6 (14)13-10-4-8(22(16,17)18 )2-7-3-9(23(19,20)21)5-11 (15)12(7)10/h2-5,15H,1H3, (H,13,14)(H,16,17,18)(H,1 9,20,21); DACUJXBUANTBKE-UHFFFAOYSA-N |
CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O) [S](O)(=O)=O; CC(=O)Nc1cc(cc2c1c(cc(c2)S (=O)(=O)O)O)S(=O)(=O)O; O=S(=O)(O)c1cc(N C(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O |
4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID |
42617 | Y30 CHEMBL4447592 ZINC000169348043 |
1 | C30 H29 Cl2 N3 O5 | InChI=1S/C30H29Cl2N3O5/c1 -30(2,3)34-28(37)27(25-23 -13-10-21(32)14-24(23)33- 26(25)29(38)39)35(17-36)1 5-18-6-11-22(12-7-18)40-1 6-19-4-8-20(31)9-5-19/h4- 14,17,27,33H,15-16H2,1-3H 3,(H,34,37)(H,38,39)/t27- /m0/s1; PESUUIPTWNTJKA-MHZLTWQESA-N |
CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O) Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O; CC(C )(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)c c1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; Clc 1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl )cc3nc4C(=O)O)C(=O)NC(C)(C)C; CC(C)(C)NC (=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C =O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; CC(C)(C )NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl )N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O |
3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid |
42618 | Y31 CHEMBL247336 ZINC000000039490 |
1 | C6 H4 Br N O2 | InChI=1S/C6H4BrNO2/c7-5-1 -4(6(9)10)2-8-3-5/h1-3H,( H,9,10); FQIUCPGDKPXSLL-UHFFFAOYSA-N |
OC(=O)c1cncc(Br)c1; c1c(cncc1Br)C(=O)O; c1(Br)cc(cnc1)C(O)=O |
5-bromopyridine-3-carboxylic acid |
42619 | Y32 | 2 | C18 H18 N2 O5 | InChI=1S/C18H18N2O5/c19-1 6(21)10-9-15(18(23)24)20- 17(22)12-5-4-8-14(11-12)2 5-13-6-2-1-3-7-13/h1-8,11 ,15H,9-10H2,(H2,19,21)(H, 20,22)(H,23,24)/t15-/m0/s 1; MLMXIRRYCOORCS-HNNXBMFYSA-N |
NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1) C(O)=O; c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC (=O)N)C(=O)O; c1ccc(cc1)Oc2cccc(c2)C(=O) N[C@@H](CCC(=O)N)C(=O)O; NC(=O)CC[CH](NC (=O)c1cccc(Oc2ccccc2)c1)C(O)=O |
(2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid |
42620 | Y33 | 4 | C17 H27 N3 O6 S | InChI=1S/C17H27N3O6S/c1-8 (21)12(15(23)24)17(2)6-11 (13(19-17)16(25)26)27-9-5 -10(18-7-9)14(22)20(3)4/h 8-10,12,18-19,21H,5-7H2,1 -4H3,(H,23,24)(H,25,26)/t 8-,9+,10+,12+,17-/m1/s1; VXMSHTHJORSDKD-YTOYJYLESA-N |
CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2 )C(=O)N(C)C)C)O; C[C@@H](O)[C@@H](C(O)=O )[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@ H](C2)C(=O)N(C)C; CC1(CC(SC2CC(NC2)C(=O) N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O; C[C@H ]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[ C@H]2C[C@H](NC2)C(=O)N(C)C)C)O; C[CH](O) [CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH] 2CN[CH](C2)C(=O)N(C)C |
(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
42621 | Y34 ZINC000005177765 |
1 | C7 H6 O4 S | InChI=1S/C7H6O4S/c8-7(9)6 -5-4(3-12-6)10-1-2-11-5/h 3H,1-2H2,(H,8,9); DCCRIIFBJZOPAV-UHFFFAOYSA-N |
OC(=O)c1scc2OCCOc12; C2COc1c(csc1C(=O)O) O2; c1c2c(c(s1)C(=O)O)OCCO2 |
2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid |
42622 | Y35 | 2 | C44 H46 B N4 O5 | InChI=1S/C44H46BN4O5/c46- 28-30-5-1-7-34(23-30)32-1 5-19-48(20-16-32)43(50)38 -11-3-9-36(25-38)37-10-4- 12-40(26-37)45(52)53-41-1 4-13-39(27-42(41)54-45)44 (51)49-21-17-33(18-22-49) 35-8-2-6-31(24-35)29-47/h 1-14,23-27,32-33,52H,15-2 2,28-29,46-47H2/q-1/t45-/ m1/s1; BXWXLCXUQLTPFH-WBVITSLISA-N |
NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(c3) c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC [CH](CC7)c8cccc(CN)c8; NCc1cccc(c1)[C@H] 2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5( O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8ccc c(CN)c8; [B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(C C3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(= O)N7CCC(CC7)c8cccc(c8)CN)O; O=C(N2CCC(c1 cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5 (Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8 )CN)O |
(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-) |
42623 | Y36 | 1 | C29 H30 N6 O3 S | InChI=1S/C29H30N6O3S/c1-5 -39(37,38)33-23-16-20(21- 17-24(30-3)28(36)34(4)19- 21)18-25-22(23)12-15-35(2 5)29(2,26-10-6-8-13-31-26 )27-11-7-9-14-32-27/h6-19 ,30,33H,5H2,1-4H3; LWAOKJXRYBDGOH-UHFFFAOYSA-N |
CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3) c4ccccn4)C5=CN(C(=O)C(=C5)NC)C; c2(cc(C1 =CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4) (c5ncccc5)C)NS(CC)(=O)=O; CC[S](=O)(=O)N c1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C 5=CN(C)C(=O)C(=C5)NC |
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide |
42624 | Y37 | 3 | C14 H18 F N2 O7 P | InChI=1S/C14H18FN2O7P/c1- 7-13(18)10(9(4-16-7)6-24- 25(21,22)23)5-17-12-3-8(1 4(19)20)2-11(12)15/h3-4,8 ,11,17-18H,2,5-6H2,1H3,(H ,19,20)(H2,21,22,23)/t8-, 11-/m1/s1; YUSFTNIOKSVGAN-LDYMZIIASA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[ C@H]2F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c( CNC2=C[CH](C[CH]2F)C(O)=O)c1O; C1C(C(=CC 1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F; C c1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H ]2F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O )CNC2=CC(CC2F)C(=O)O)O |
(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid |
42625 | Y38 CHEMBL3971551 ZINC000095920991 |
4 | C26 H28 N2 O5 S | InChI=1S/C26H28N2O5S/c1-1 9(2)24(26(30)31)28(18-17- 27-25(29)22-11-7-4-8-12-2 2)34(32,33)23-15-13-21(14 -16-23)20-9-5-3-6-10-20/h 3-16,19,24H,17-18H2,1-2H3 ,(H,27,29)(H,30,31)/t24-/ m1/s1; BKYHPXRQAHYJBN-XMMPIXPASA-N |
CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O) c2ccc(cc2)c3ccccc3)C(O)=O; CC(C)[C@@H](N (CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c 3ccccc3)C(O)=O; O=S(=O)(N(C(C(=O)O)C(C)C )CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3; CC (C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O) c2ccc(cc2)c3ccccc3; CC(C)[C@H](C(=O)O)N( CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3cc ccc3 |
N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine |
42626 | Y39 ZINC000060025617 |
3 | C13 H24 O2 | InChI=1S/C13H24O2/c1-2-3- 4-5-6-7-8-9-11-10-12(11)1 3(14)15/h11-12H,2-10H2,1H 3,(H,14,15)/t11-,12-/m0/s 1; GVGYASDUOPEXET-RYUDHWBXSA-N |
CCCCCCCCC[C@H]1C[C@@H]1C(O)=O; CCCCCCCCC [C@H]1C[C@@H]1C(=O)O; CCCCCCCCCC1CC1C(=O )O; CCCCCCCCC[CH]1C[CH]1C(O)=O; O=C(O)C1 CC1CCCCCCCCC |
(1S,2S)-2-nonylcyclopropanecarboxylic acid |
42627 | Y3A ZINC000263621179 |
5 | C22 H26 Cl N3 O5 | InChI=1S/C22H26ClN3O5/c23 -12-19(27)18(11-16-7-3-1- 4-8-16)26-21(29)14-24-20( 28)13-25-22(30)31-15-17-9 -5-2-6-10-17/h1-10,18-19, 27H,11-15H2,(H,24,28)(H,2 5,30)(H,26,29)/t18-,19-/m 0/s1; WLEADEPGUSFGIL-OALUTQOASA-N |
O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O )CNC(=O)OCc2ccccc2; O[CH](CCl)[CH](Cc1cc ccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2; c1c cc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OC c2ccccc2; ClCC(O)C(NC(=O)CNC(=O)CNC(=O)O Cc1ccccc1)Cc2ccccc2; c1ccc(cc1)C[C@@H]([ C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc 2 |
N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide; Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) |
42628 | Y3C | 1 | C22 H23 N3 O5 | InChI=1S/C22H23N3O5/c23-1 9(26)11-10-17(22(29)30)24 -20(27)18(12-14-6-2-1-3-7 -14)25-13-15-8-4-5-9-16(1 5)21(25)28/h1-9,17-18H,10 -13H2,(H2,23,26)(H,24,27) (H,29,30)/t17-,18-/m0/s1; HSTLLKBRGCBKBS-ROUUACIJSA-N |
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc 3ccccc3C2=O)C(O)=O; NC(=O)CC[CH](NC(=O)[ CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O; c1 ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C( =O)O)N2Cc3ccccc3C2=O; c1ccc(cc1)CC(C(=O) NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O |
(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid |
42629 | Y3D | 3 | C14 H17 N2 O8 P | InChI=1S/C14H17N2O8P/c1-7 -13(18)10(9(4-15-7)6-24-2 5(21,22)23)5-16-11-2-8(14 (19)20)3-12(11)17/h4-5,8, 11,18H,2-3,6H2,1H3,(H,19, 20)(H2,21,22,23)/b16-5+/t 8-,11+/m1/s1; XLGFWCHBZWEILL-SNTOBFBISA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@ H](CC2=O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)( O)O)C=NC2CC(CC2=O)C(=O)O)O; [C@H](c1c(cn c(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O; Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC 2=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C =N[C@H]2C[C@H](CC2=O)C(O)=O)c1O |
(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid |
42630 | Y3E CHEMBL571436 ZINC000001596410 |
1 | C9 H7 N S2 | InChI=1S/C9H7NS2/c11-9-10 -8(6-12-9)7-4-2-1-3-5-7/h 1-6H,(H,10,11); CYCKHTAVNBPQDB-UHFFFAOYSA-N |
S=C1NC(=CS1)c2ccccc2; S=C1NC(=CS1)c1cccc c1; c1ccc(cc1)C2=CSC(=S)N2 |
4-phenyl-1,3-thiazole-2(3H)-thione |
42631 | Y3G CHEMBL355200 DB03516 ZINC000000005467 |
12 | C6 H4 N2 O2 | InChI=1S/C6H4N2O2/c1-2-4- 3-7-6(10)8-5(4)9/h1,3H,(H 2,7,8,9,10); JOZGNYDSEBIJDH-UHFFFAOYSA-N |
C#CC=1C(NC(NC=1)=O)=O; C#CC1=CNC(=O)NC1= O; O=C1NC=C(C#C)C(=O)N1 |
5-ethynylpyrimidine-2,4(1H,3H)-dione |
42632 | Y3I | 7 | C19 H19 Cl N6 | InChI=1S/C19H19ClN6/c1-11 -5-14(22)9-26(8-11)19-16- 15(13-4-2-3-12(6-13)7-21) 17(20)25-18(16)23-10-24-1 9/h2-4,6,10-11,14H,5,8-9, 22H2,1H3,(H,23,24,25)/t11 -,14+/m0/s1; BSBZFPBEYMSVPJ-SMDDNHRTSA-N |
CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc (c4)C#N)N; N#Cc1cccc(c1)c1c2c(ncnc2[NH]c 1Cl)N1CC(C)CC(N)C1; C[C@H]1C[C@H](CN(C1) c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N; C [CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4c ccc(c4)C#N)c23; C[C@H]1C[C@@H](N)CN(C1)c 2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23 |
(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile |
42633 | Y3J ZINC000078038700 |
6 | C10 H11 F2 N5 O3 | InChI=1S/C10H11F2N5O3/c11 -7(12)6-4(18)5(19)10(20-6 )17-2-16-3-8(13)14-1-15-9 (3)17/h1-2,4-7,10,18-19H, (H2,13,14,15)/t4-,5-,6-,1 0+/m0/s1; YQLJSFYLQCBEKY-AVGUDYQDSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C @@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H] 3C([C@@H]([C@H](O3)C(F)F)O)O)N; Nc1ncnc2 n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O |
5,5-DIFLUOROMETHYL ADENOSINE |
42634 | Y3L CHEMBL4556783 ZINC000000568692 |
4 | C9 H7 Cl N2 O S | InChI=1S/C9H7ClN2OS/c1-5( 13)11-9-12-7-3-2-6(10)4-8 (7)14-9/h2-4H,1H3,(H,11,1 2,13); BCQXILHHRAEBLY-UHFFFAOYSA-N |
CC(=O)Nc1nc2ccc(cc2s1)Cl; CC(=O)Nc1sc2cc (Cl)ccc2n1 |
N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE |
42635 | Y3M ZINC000263620901 |
1 | C25 H22 N4 O4 S | InChI=1S/C25H22N4O4S/c1-2 -32-24(31)23-22-13(12-26- 23)20(21-16(27-22)8-5-9-1 7(21)30)18-10-11-19(33-18 )34-25-28-14-6-3-4-7-15(1 4)29-25/h3-4,6-7,10-12,20 ,26,30H,2,5,8-9H2,1H3,(H, 28,29)/t20-/m1/s1; POXQKNUAFHJFKI-HXUWFJFHSA-N |
CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N 2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5; CCOC(=O) c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3 )C6=C(O)CCCC6=Nc12; CCOC(=O)c1c2c(c[nH]1 )C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccc cc6n5; CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[n H]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12; O=C( OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n 2)cccc3)cc4)c5cn6 |
ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
42636 | Y3N | 1 | C10 H7 F3 N2 O | InChI=1S/C10H7F3N2O/c1-6( 16)15-9-3-2-7(5-14)4-8(9) 10(11,12)13/h2-4H,1H3,(H, 15,16); OBFBGHKUUCGSPC-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1C(F)(F)F)C#N; O=C(C)Nc1c cc(cc1C(F)(F)F)C#N |
N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide |
42637 | Y3O | 5 | C19 H19 Cl N6 | InChI=1S/C19H19ClN6/c1-11 -5-6-14(22)9-26(11)19-16- 15(13-4-2-3-12(7-13)8-21) 17(20)25-18(16)23-10-24-1 9/h2-4,7,10-11,14H,5-6,9, 22H2,1H3,(H,23,24,25)/t11 -,14+/m0/s1; IWFMUUASEIUTAN-SMDDNHRTSA-N |
CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c 4)C#N)N; C[CH]1CC[CH](N)CN1c2ncnc3[nH]c( Cl)c(c4cccc(c4)C#N)c23; C[C@H]1CC[C@H](C N1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N; C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c( c4cccc(c4)C#N)c23; N#Cc1cccc(c1)c1c2c(nc nc2[NH]c1Cl)N1CC(N)CCC1C |
(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile |
42638 | Y3P ZINC000100066920 |
7 | C4 H4 O5 | InChI=1S/C4H4O5/c5-2(4(8) 9)1-3(6)7/h1,5H,(H,6,7)(H ,8,9)/b2-1-; UWYVPFMHMJIBHE-UPHRSURJSA-N |
OC(=O)/C=C(O)/C(O)=O; OC(=O)C=C(O)C(O)=O ; C(=C(/C(=O)O)\O)\C(=O)O; C(=C(C(=O)O)O )C(=O)O |
(~{Z})-2-oxidanylbut-2-enedioic acid |
42639 | Y3R | 4 | C28 H31 N3 O5 S | InChI=1S/C28H31N3O5S/c1-3 -36-27(34)14-13-26(33)31- 30-25(32)12-11-20-7-4-5-1 0-24(20)28(35)29-19(2)21- 8-6-9-22(17-21)23-15-16-3 7-18-23/h4-10,15-19H,3,11 -14H2,1-2H3,(H,29,35)(H,3 0,32)(H,31,33); VCEOCCSGIGLDNU-UHFFFAOYSA-N |
CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C @H](C)c2cccc(c2)c3cscc3; CCOC(=O)CCC(=O) NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3c csc3; CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C( =O)N[CH](C)c2cccc(c2)c3cscc3; O=C(OCC)CC C(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c 1)c1ccsc1; CCOC(=O)CCC(=O)NNC(=O)CCc1ccc cc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3 |
ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate |
42640 | Y3S | 1 | C18 H20 F N3 O3 S | InChI=1S/C18H20FN3O3S/c1- 12-11-21(17(23)16-15(19)7 -10-26-16)8-9-22(12)18(24 )20-13-3-5-14(25-2)6-4-13 /h3-7,10,12H,8-9,11H2,1-2 H3,(H,20,24)/t12-/m1/s1; IFZPOZKASMLFRK-GFCCVEGCSA-N |
CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(cc s3)F; COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c 3sccc3F)cc1; C[C@@H]1CN(CCN1C(=O)Nc2ccc( cc2)OC)C(=O)c3c(ccs3)F; COc1ccc(NC(=O)N2 CCN(C[C@H]2C)C(=O)c3sccc3F)cc1 |
(2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide |
42641 | Y3T | 4 | C20 H23 Cl F N3 O3 | InChI=1S/C20H23ClFN3O3/c1 -25(2)10-4-5-19(26)24-17- 11-13(6-9-18(17)28-3)20(2 7)23-14-7-8-16(22)15(21)1 2-14/h6-9,11-12H,4-5,10H2 ,1-3H3,(H,23,27)(H,24,26); VFCRGORDSAIMRG-UHFFFAOYSA-N |
Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c 2)cc1Cl; CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O) Nc2ccc(c(c2)Cl)F; COc1ccc(cc1NC(=O)CCCN( C)C)C(=O)Nc2ccc(F)c(Cl)c2 |
N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide |
42642 | Y3U CHEMBL4518549 |
2 | C19 H24 N4 O10 S | InChI=1S/C19H24N4O10S/c1- 22-14(25)6-7-23(19(22)29) 18-16(27)15(26)13(33-18)9 -32-34(30,31)21-17(28)12( 20)8-10-2-4-11(24)5-3-10/ h2-7,12-13,15-16,18,24,26 -27H,8-9,20H2,1H3,(H,21,2 8)/t12-,13+,15+,16+,18+/m 0/s1; JZICRHJSYJTEMP-IQNGCQKYSA-N |
CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O) NC(=O)C(Cc3ccc(cc3)O)N)O)O; CN1C(=O)C=CN (C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(= O)(=O)NC(=O)[C@H](Cc3ccc(cc3)O)N)O)O; CN 1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC (=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H] 2O)C1=O; CN1C(=O)C=CN([CH]2O[CH](CO[S](= O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[ CH]2O)C1=O |
[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate |
42643 | Y3V | 1 | C16 H24 N4 O2 | InChI=1S/C16H24N4O2/c1-12 -11-19(15(21)14-4-3-7-18( 14)2)8-9-20(12)16(22)17-1 0-13-5-6-13/h3-4,7,12-13H ,5-6,8-11H2,1-2H3,(H,17,2 2)/t12-/m0/s1; XDZATLOJFOESFE-LBPRGKRZSA-N |
C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3 C; N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C )C3; CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3 C; C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn 3C |
(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide |
42644 | Y3Y | 1 | C14 H21 N3 O3 S | InChI=1S/C14H21N3O3S/c1-1 1-10-16(13(18)12-4-3-9-21 -12)6-7-17(11)14(19)15-5- 8-20-2/h3-4,9,11H,5-8,10H 2,1-2H3,(H,15,19)/t11-/m1 /s1; PMIQPYIXNLYXTF-LLVKDONJSA-N |
C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2; COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2; C C1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2; COCCNC (=O)N1CCN(C[CH]1C)C(=O)c2sccc2 |
(2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide |
42645 | Y3Z | 16 | C26 H21 N O10 S2 | InChI=1S/C26H21NO10S2/c28 -20-6-5-16(9-21(20)29)38( 34,35)15-3-1-14(2-4-15)7- 8-27-19-12-24(32)22(30)10 -17(19)18-11-23(31)25(33) 13-26(18)39(27,36)37/h1-6 ,9-13,28-33H,7-8H2; FDEWFIPCMCTXMT-UHFFFAOYSA-N |
Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O) c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; c1c c(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O) O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc(c cc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)c c2c2cc(O)c(O)cc2S1(=O)=O |
(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione |
42646 | Y41 | 2 | C20 H20 N2 O | InChI=1S/C20H20N2O/c1-13- 16(10-6-12-19(13)21)20(23 )22-14(2)17-11-5-8-15-7-3 -4-9-18(15)17/h3-12,14H,2 1H2,1-2H3,(H,22,23)/t14-/ m1/s1; PZEBTCMUWPLVEX-CQSZACIVSA-N |
C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc2 3; Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cc cc3; O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc 3; Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3; C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23 |
3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
42647 | Y43 ZINC000008217141 |
2 | C10 H15 N4 O13 P3 | InChI=1S/C10H15N4O13P3/c1 5-5-1-7(14-4-13-8-9(14)11 -3-12-10(8)16)25-6(5)2-24 -29(20,21)27-30(22,23)26- 28(17,18)19/h3-7,15H,1-2H 2,(H,20,21)(H,22,23)(H,11 ,12,16)(H2,17,18,19)/t5-, 6+,7+/m0/s1; UFJPAQSLHAGEBL-RRKCRQDMSA-N |
O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; O[C@H] 1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; c1nc2c( n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O )(O)OP(=O)(O)O)O)NC=NC2=O; c1nc2c(n1C3CC (C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC =NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1O C(CC1O)n1cnc2c1NC=NC2=O |
2'-deoxyinosine 5'-triphosphate |
42648 | Y44 | 1 | C16 H18 N4 O2 S | InChI=1S/C16H18N4O2S/c21- 15(14-4-2-10-23-14)19-6-8 -20(9-7-19)16(22)18-12-13 -3-1-5-17-11-13/h1-5,10-1 1H,6-9,12H2,(H,18,22); QWTHOPVYVVYMKH-UHFFFAOYSA-N |
O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3; N (Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O; c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3 |
N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide |
42649 | Y45 | 3 | C12 H23 O14 P | InChI=1S/C12H23O14P/c13-1 -3-5(15)7(17)9(11(19)23-3 )25-27(21,22)26-10-8(18)6 (16)4(2-14)24-12(10)20/h3 -20H,1-2H2,(H,21,22)/t3-, 4-,5-,6-,7+,8+,9-,10-,11+ ,12+/m1/s1; DCDHSOINTWUWCZ-NCFXGAEVSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O P(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@ H]2O)CO)O)O)O)O)O; OC[CH]1O[CH](O)[CH](O [P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[ CH]2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP (=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; OC[C@ H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@ H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]( O)[C@@H]1O |
Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses); Agrocinopine D-like; bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; D-glucose-2-phosphate-2-glucose |
42650 | Y46 ZINC000095920862 |
4 | C17 H16 N4 O4 S | InChI=1S/C17H16N4O4S/c18- 15-14(20-26(24,25)13-9-5- 2-6-10-13)16(22)19-17(23) 21(15)11-12-7-3-1-4-8-12/ h1-10,20H,11,18H2,(H,19,2 2,23); VEUJHCYBBDYKBP-UHFFFAOYSA-N |
c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c 3ccccc3)N; NC1=C(N[S](=O)(=O)c2ccccc2)C( =O)NC(=O)N1Cc3ccccc3; O=S(=O)(c1ccccc1)N C2=C(N)N(C(=O)NC2=O)Cc3ccccc3 |
N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE |
42651 | Y47 | 1 | C17 H20 N4 O3 | InChI=1S/C17H20N4O3/c1-13 -4-5-15(24-13)16(22)20-7- 9-21(10-8-20)17(23)19-12- 14-3-2-6-18-11-14/h2-6,11 H,7-10,12H2,1H3,(H,19,23); HGHNCKMHUMBNIY-UHFFFAOYSA-N |
N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3) =O; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cc cnc3; Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3 cccnc3 |
4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide |
42652 | Y48 | 1 | C21 H28 F3 N3 O8 S | InChI=1S/C21H28F3N3O8S/c1 -10(2)5-16(27-21(31)35-9- 12-6-14(23)15(24)8-13(12) 22)19(29)26-17(20(30)36(3 2,33)34)7-11-3-4-25-18(11 )28/h6,8,10-11,16-17,20,3 0H,3-5,7,9H2,1-2H3,(H,25, 28)(H,26,29)(H,27,31)(H,3 2,33,34)/t11-,16-,17-,20- /m0/s1; UQJSPTNSSUFGMT-IREPMIDKSA-N |
CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O) N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(= O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O )(=O)=O; CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C @@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F) F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)( =O)O)NC(=O)OCc2cc(c(cc2F)F)F |
(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid |
42653 | Y49 | 1 | C19 H13 N5 O4 | InChI=1S/C19H13N5O4/c20-1 5(25)13-14-17(24(19(28)22 -14)12-4-2-1-3-5-12)23-16 (21-13)10-6-8-11(9-7-10)1 8(26)27/h1-9H,(H2,20,25)( H,22,28)(H,26,27); ZIQWXRLSVVVXBM-UHFFFAOYSA-N |
c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O )C(=O)N)NC2=O; NC(=O)c1nc(nc2N(C(=O)Nc12 )c3ccccc3)c4ccc(cc4)C(O)=O |
4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid |
42654 | Y4B CHEMBL207538 DB11859 ZINC000004081043 |
24 | C21 H34 O2 | InChI=1S/C21H34O2/c1-13(2 2)17-6-7-18-16-5-4-14-12- 15(23)8-10-20(14,2)19(16) 9-11-21(17,18)3/h14-19,23 H,4-12H2,1-3H3/t14-,15+,1 6-,17+,18-,19-,20-,21+/m0 /s1; AURFZBICLPNKBZ-SYBPFIFISA-N |
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H ]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C; CC(= O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O) CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C C[C]12C; CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C 3CCC12C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC (C4)O)C)C |
allopregnanolone; 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one; Brexanolone |
42655 | Y4D | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17-,18-,19-,20-,23+ /m0/s1; PGYROSRJIVXTOE-ZDCSSWJMSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3C CC[C@@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H ]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C @@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C) CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC( =O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)O C[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[C H]3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42656 | Y4E | 3 | C10 H12 N2 S2 | InChI=1S/C10H12N2S2/c13-5 -10-12-8-4-2-1-3-7(8)11-9 (12)6-14-10/h1-4,9-11,13H ,5-6H2/t9-,10-/m1/s1; PBXWHODMWKJRIF-NXEZZACHSA-N |
c1ccc2c(c1)NC3N2C(SC3)CS; c1ccc2c(c1)N[C @@H]3N2[C@H](SC3)CS; SC[CH]1SC[CH]2Nc3cc ccc3N12; SC[C@H]1SC[C@@H]2Nc3ccccc3N12 |
[(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol |
42657 | Y4F | 24 | C20 H24 N10 O12 P2 | InChI=1S/C20H24N10O12P2/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-12(32)13-8(40-1 9)2-38-44(35,36)42-14-11( 31)7(1-37-43(33,34)41-13) 39-20(14)30-6-28-10-16(22 )24-4-26-18(10)30/h3-8,11 -14,19-20,31-32H,1-2H2,(H ,33,34)(H,35,36)(H2,21,23 ,25)(H2,22,24,26)/t7-,8-, 11-,12-,13-,14-,19-,20-/m 1/s1; UZFVIESUDFOPOB-XPWFQUROSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O [CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3 O)O[CH]5n6cnc7c(N)ncnc67; c1nc(c2c(n1)n( cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4 )O)OC5n6cnc7c6ncnc7N)O)O)O)N; c1nc(c2c(n 1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP( =O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O [C@H]5n6cnc7c6ncnc7N)O)O)O)N; Nc1ncnc2c1 ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2 C1O)C3O)n1cnc2c(N)ncnc21; Nc1ncnc2n(cnc1 2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@ H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O [C@H]5n6cnc7c(N)ncnc67 |
Cyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate |
42658 | Y4H | 2 | C12 H23 O14 P | InChI=1S/C12H23O14P/c13-1 -3-5(15)7(17)9(11(19)23-3 )25-27(21,22)26-10-8(18)6 (16)4(2-14)24-12(10)20/h3 -20H,1-2H2,(H,21,22)/t3-, 4-,5-,6-,7+,8+,9-,10-,11- ,12+/m1/s1; DCDHSOINTWUWCZ-BTLHAWITSA-N |
OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H] 2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@ @H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O[P] (O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH] 2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP(=O )(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; C([C@@H] 1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O )O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO )O)O)O)O)O |
Agrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose); Agrocinopine D-like; [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; D-glucose-2-phosphate-2-glucose |
42659 | Y4I | 1 | C19 H26 N5 O10 P S | InChI=1S/C19H26N5O10PS/c1 -10-5-24(19(30)21-17(10)2 8)15-4-12(26)13(34-15)9-3 2-35(31,36)22-6-11(8-25)3 3-16(7-22)23-3-2-14(27)20 -18(23)29/h2-3,5,11-13,15 -16,25-26H,4,6-9H2,1H3,(H ,31,36)(H,20,27,29)(H,21, 28,30)/t11-,12-,13+,15+,1 6+,35-/m0/s1; JMOYBKKBBMXKAB-OTRGKRLXSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC (OC(C3)N4C=CC(=O)NC4=O)CO)O)O; CC1=CN([C H]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O [CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O; C C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2) CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O) NC4=O)CO)O)O; CC1=CN([C@H]2C[C@H](O)[C@@ H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N 4C=CC(=O)NC4=O)O2)C(=O)NC1=O |
1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
42660 | Y4J | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17-,18-,19-,20- ,23+/m0/s1; ZIWRGXZFSGDQST-ZDCSSWJMSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C @@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC [C@@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[ C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1 )C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O )[S](O)(=O)=O; N(C(=O)C(CC(C)C)NC(OCC1CC 2CC(C1)CC=C2)=O)C(CC3C(NCC3)=O)C(O)S(=O) (O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2 |
(1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42661 | Y4K | 12 | C15 H18 N4 O4 S | InChI=1S/C15H18N4O4S/c1-1 1(12-5-3-2-4-6-12)10-17-1 8-14-8-7-13(24(16,22)23)9 -15(14)19(20)21/h2-9,11,1 7-18H,10H2,1H3,(H2,16,22, 23)/t11-/m1/s1; NSSXWTMELVHXJK-LLVKDONJSA-N |
CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2cccc c2; C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O) N)c2ccccc2; C[CH](CNNc1ccc(cc1[N](=O)=O) [S](N)(=O)=O)c2ccccc2; C[C@H](CNNc1ccc(c c1[N](=O)=O)[S](N)(=O)=O)c2ccccc2; O=S(N )(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O |
3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide |
42662 | Y4L ZINC000005718118 |
1 | C8 H11 Cl N2 O2 S | InChI=1S/C8H11ClN2O2S/c1- 11(2)14(12,13)10-8-5-3-7( 9)4-6-8/h3-6,10H,1-2H3; KDRCAWRLJXSNGE-UHFFFAOYSA-N |
CN(C)S(=O)(=O)Nc1ccc(cc1)Cl; Clc1ccc(NS( =O)(=O)N(C)C)cc1; CN(C)[S](=O)(=O)Nc1ccc (Cl)cc1 |
((4-Chlorophenyl)sulfamoyl))dimethylamine |
42663 | Y4O | 1 | C29 H31 N7 O2 | InChI=1S/C29H31N7O2/c1-20 -17-24(11-12-25(20)34-29- 31-15-13-26(35-29)22-8-5- 14-30-19-22)33-28(38)21-7 -4-9-23(18-21)32-27(37)10 -6-16-36(2)3/h4-5,7-9,11- 15,17-19H,6,10,16H2,1-3H3 ,(H,32,37)(H,33,38)(H,31, 34,35); JCQSXSKNIVAALC-UHFFFAOYSA-N |
CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3n ccc(n3)c4cccnc4)c(C)c2; Cc1cc(ccc1Nc2ncc c(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)CCCN (C)C |
3-[4-(dimethylamino)butanoylamino]-~{N}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
42664 | Y4P | 2 | C22 H37 N3 O8 S | InChI=1S/C22H37N3O8S/c1-1 2(2)7-17(25-22(29)33-11-1 6-9-13-3-4-14(16)8-13)20( 27)24-18(21(28)34(30,31)3 2)10-15-5-6-23-19(15)26/h 12-18,21,28H,3-11H2,1-2H3 ,(H,23,26)(H,24,27)(H,25, 29)(H,30,31,32)/t13-,14+, 15-,16+,17-,18-,21+/m0/s1; CDEICDIJDMTLMS-NFFJHMNLSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC2CC3CCC2C3; CC(C)C[C@@H](C(=O )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O) NC(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3; CC(C)C [CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H]( O)[S](O)(=O)=O |
(1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42665 | Y4Q | 4 | C14 H15 N5 O3 | InChI=1S/C14H15N5O3/c1-10 -9-13(20)17-14(16-10)18-1 5-8-4-6-11-5-2-3-7-12(11) 19(21)22/h2-5,7-8,15H,6,9 H2,1H3,(H,17,18,20)/b8-4+; RQPQHPRGYAGHMJ-XBXARRHUSA-N |
CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1 ; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O) =O; CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(= O)=O; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(= O)=O; CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[ N](=O)=O |
6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one |
42666 | Y4T CHEMBL16901 ZINC000000001536 |
1 | C18 H18 O2 | InChI=1S/C18H18O2/c1-3-5- 13-7-9-18(20)16(11-13)14- 8-10-17(19)15(12-14)6-4-2 /h3-4,7-12,19-20H,1-2,5-6 H2; FVYXIJYOAGAUQK-UHFFFAOYSA-N |
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O; Oc1ccc(c c1CC=C)c1cc(CC=C)ccc1O; C=CCc1ccc(c(c1)c 2ccc(c(c2)CC=C)O)O |
(1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol; Honokiol |
42667 | Y4U CHEMBL1442910 ZINC000000092461 |
4 | C12 H11 N O3 S | InChI=1S/C12H11NO3S/c1-10 (14)11-7-8-13(9-11)17(15, 16)12-5-3-2-4-6-12/h2-9H, 1H3; HTMLKRFQINMFRA-UHFFFAOYSA-N |
O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1; CC(=O) c1ccn(c1)S(=O)(=O)c2ccccc2; CC(=O)c1ccn( c1)[S](=O)(=O)c2ccccc2 |
1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one |
42668 | Y4V | 2 | C25 H41 N3 O8 S | InChI=1S/C25H41N3O8S/c1-1 4(2)5-19(22(30)27-20(23(3 1)37(33,34)35)9-18-3-4-26 -21(18)29)28-24(32)36-13- 25-10-15-6-16(11-25)8-17( 7-15)12-25/h14-20,23,31H, 3-13H2,1-2H3,(H,26,29)(H, 27,30)(H,28,32)(H,33,34,3 5)/t15-,16+,17-,18-,19-,2 0-,23+,25-/m0/s1; AFONNBAHWVWJGI-CLEZYGTASA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C @H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[ C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O) =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC23CC4C C(C2)CC(C4)C3; C(NC(C(NC(CC1C(=O)NCC1)CO )=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4; C C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O )=O |
(1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42669 | Y4Y | 8 | C9 H8 N4 O4 | InChI=1S/C9H8N4O4/c10-3-4 -1-5-6(2-7(4)13(16)17)12- 9(15)8(14)11-5/h1-2H,3,10 H2,(H,11,14)(H,12,15); DWQWOEGFPYFGFJ-UHFFFAOYSA-N |
c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN; NCc 1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O; O=N(=O)c 1cc2NC(=O)C(=O)Nc2cc1CN |
6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione |
42670 | Y50 CHEMBL3338195 ZINC000205663719 |
4 | C22 H23 N O4 | InChI=1S/C22H23NO4/c1-22( 2)12-11-16-19(25-3)10-7-1 5(21(16)27-22)18(24)8-5-1 4-6-9-20(26-4)17(23)13-14 /h5-13H,23H2,1-4H3/b8-5+; IUIOXMRMRADSKI-VMPITWQZSA-N |
COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)O c23)cc1N; CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3 ccc(c(c3)N)OC)OC)C; COc1ccc(C=CC(=O)c2cc c(OC)c3C=CC(C)(C)Oc23)cc1N; CC1(C=Cc2c(c cc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C |
E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one |
42671 | Y51 | 2 | C22 H35 N3 O8 S | InChI=1S/C22H35N3O8S/c1-1 2(2)7-17(25-22(29)33-11-1 6-9-13-3-4-14(16)8-13)20( 27)24-18(21(28)34(30,31)3 2)10-15-5-6-23-19(15)26/h 3-4,12-18,21,28H,5-11H2,1 -2H3,(H,23,26)(H,24,27)(H ,25,29)(H,30,31,32)/t13-, 14+,15-,16+,17-,18-,21+/m 0/s1; WZJYVJHLXCYWFV-NFFJHMNLSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C [C@H]2C=C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH ]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[C H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[ C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[ C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC (=O)OCC2CC3CC2C=C3 |
(1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42672 | Y52 ZINC000116142445 |
2 | C20 H19 N O4 S2 | InChI=1S/C20H19NO4S2/c1-2 3-11-16(19(22)25-3)15-7-5 -4-6-13(15)12-26-20-21-17 -10-14(24-2)8-9-18(17)27- 20/h4-11H,12H2,1-3H3/b16- 11+; OMGAIUZPUSZZME-LFIBNONCSA-N |
COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)O C; CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/ C(=O)OC; COC=C(C(=O)OC)c1ccccc1CSc2sc3cc c(OC)cc3n2; O=C(OC)\C(=C\OC)c1ccccc1CSc2 nc3cc(OC)ccc3s2; CO/C=C(/C(=O)OC)c1ccccc 1CSc2sc3ccc(OC)cc3n2 |
methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate |
42673 | Y53 | 0 | C22 H27 N5 O2 | InChI=1S/C22H27N5O2/c1-21 (2)10-16(11-22(3,4)27-21) 29-20-8-7-18(25-26-20)17- 6-5-14(9-19(17)28)15-12-2 3-24-13-15/h5-9,12-13,16, 27-28H,10-11H2,1-4H3,(H,2 3,24); STWTUEAWRAIWJG-UHFFFAOYSA-N |
CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O) c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc (nn2)c3ccc(cc3O)c4c[nH]nc4 |
5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol |
42674 | Y54 CHEMBL5085054 |
2 | C29 H36 N4 O2 S | InChI=1S/C29H36N4O2S/c1-1 8-6-7-23(33-24-15-30-16-2 4)14-27(18)29(35)32-19(2) 20-4-3-5-21(12-20)28-11-1 0-26(36-28)17-31-22-8-9-2 5(34)13-22/h3-7,10-12,14, 19,22,24-25,30-31,33-34H, 8-9,13,15-17H2,1-2H3,(H,3 2,35)/t19-,22-,25+/m1/s1; IGVYCVBUHQMNRZ-QNIAMRLHSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc( s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5; Cc1cc c(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CC C(C4)O)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2 )ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5 )cc4; C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c 3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4; CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c 4sc(cc4)CNC5CCC(O)C5 |
5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide |
42675 | Y55 CHEMBL1928097 ZINC000073198131 |
2 | C13 H9 N O4 | InChI=1S/C13H9NO4/c15-12- 7-8-3-4-9(11-2-1-5-18-11) 6-10(8)13(16)14(12)17/h1- 6,17H,7H2; FMBJYDTZYGCAIN-UHFFFAOYSA-N |
N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3; c1cc (oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O; ON1C(= O)Cc2ccc(cc2C1=O)c3occc3 |
7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione |
42676 | Y56 | 1 | C34 H36 N8 O2 | InChI=1S/C34H36N8O2/c1-40 (2)20-8-12-30(43)36-26-15 -13-25(14-16-26)33(44)41- 22-18-27(23-41)37-34-35-1 9-17-28(38-34)31-29-11-6- 7-21-42(29)39-32(31)24-9- 4-3-5-10-24/h3-7,9-11,13- 17,19,21,27H,8,12,18,20,2 2-23H2,1-2H3,(H,36,43)(H, 35,37,38)/t27-/m0/s1; HDSKLOGUAXMLMX-MHZLTWQESA-N |
CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc 3nccc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCC C(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nc cc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(= O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3 )c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=O)Nc1 ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccc cn2nc1c1ccccc1 |
4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide |
42677 | Y57 | 0 | C17 H28 N2 O2 | InChI=1S/C17H28N2O2/c1-14 (2)19(12-7-6-10-16(18)17( 20)21)13-11-15-8-4-3-5-9- 15/h3-5,8-9,14,16H,6-7,10 -13,18H2,1-2H3,(H,20,21)/ t16-/m0/s1; XGCVHMMQJAIVRH-INIZCTEOSA-N |
CC(C)N(CCCC[C@H](N)C(O)=O)CCc1ccccc1; CC (C)N(CCCC[C@@H](C(=O)O)N)CCc1ccccc1; C(C )(C)N(CCCCC(N)C(=O)O)CCc1ccccc1; CC(C)N( CCCCC(C(=O)O)N)CCc1ccccc1; CC(C)N(CCCC[C H](N)C(O)=O)CCc1ccccc1 |
N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine |
42678 | Y58 | 1 | C20 H27 N3 O9 S2 | InChI=1S/C20H27N3O9S2/c24 -7-10-14(26)13(23-6-12(21 -22-23)33-9-4-2-1-3-5-9)1 6(28)19(31-10)34-20-18(30 )17(29)15(27)11(8-25)32-2 0/h1-6,10-11,13-20,24-30H ,7-8H2/t10-,11-,13+,14+,1 5-,16-,17+,18-,19+,20+/m1 /s1; ROQDROPGJRNKKP-VTOAZQAJSA-N |
OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]( [CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O) [CH]1O; c1ccc(cc1)Sc2cn(nn2)[C@H]3[C@H]( [C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H ]([C@@H]([C@H](O4)CO)O)O)O)CO)O; c1ccc(c c1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4) CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4 ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O |
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
42679 | Y59 | 0 | C22 H24 N7 O | InChI=1S/C22H24N7O/c1-14- 9-18(26-29-11-15(2)24-21( 14)29)17-10-20(30)28-12-1 6(3-4-19(28)25-17)27-8-7- 23-22(13-27)5-6-22/h3-4,9 -12,23H,5-8,13H2,1-2H3,(H ,25,30); WUBACWPUEMOWBL-UHFFFAOYSA-N |
Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C= CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n 1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5 |
7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one |
42680 | Y5B | 1 | C28 H21 F6 N O3 S | InChI=1S/C28H21F6NO3S/c29 -27(30,31)26(36,28(32,33) 34)23-15-17-24(18-16-23)3 5(39(37,38)25-9-5-2-6-10- 25)19-20-11-13-22(14-12-2 0)21-7-3-1-4-8-21/h1-18,3 6H,19H2; QNAWYCWKQPMYME-UHFFFAOYSA-N |
OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](= O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F; O=S(= O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)( C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(cc1)c2 ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F) F)O)S(=O)(=O)c4ccccc4 |
N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide |
42681 | Y5C | 2 | C17 H17 F N4 O3 | InChI=1S/C17H17FN4O3/c18- 12-9-10(4-5-11(12)16(24)2 5)3-1-2-7-22-8-6-13-14(22 )15(23)21-17(19)20-13/h4- 6,8-9H,1-3,7H2,(H,24,25)( H3,19,20,21,23); MKEZEFIAXUENAX-UHFFFAOYSA-N |
NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(= O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3) N)F)C(=O)O; O=C(O)c1ccc(cc1F)CCCCn1ccc2N =C(N)NC(=O)c21 |
4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid |
42682 | Y5D | 1 | C28 H32 F N9 O2 S | InChI=1S/C28H32FN9O2S/c1- 3-41(39,40)37-17-28(18-37 ,9-10-30)38-16-20(15-32-3 8)25-23-6-11-31-26(23)35- 27(34-25)33-21-4-5-22(24( 29)14-21)19-7-12-36(2)13- 8-19/h4-6,11,14-16,19H,3, 7-9,12-13,17-18H2,1-2H3,( H2,31,33,34,35); KODVAIZRONHLFN-UHFFFAOYSA-N |
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc [nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C; C C[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc( Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36; c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c 3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N |
{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
42683 | Y5E | 1 | C17 H23 N3 O | InChI=1S/C17H23N3O/c1-19( 2)12-13-20(17-6-4-5-11-18 -17)14-15-7-9-16(21-3)10- 8-15/h4-11H,12-14H2,1-3H3; YECBIJXISLIIDS-UHFFFAOYSA-N |
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1; CN(C)CC N(Cc1ccc(cc1)OC)c2ccccn2 |
mepyramine; ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine |
42684 | Y5F | 1 | C13 H7 Cl N4 O3 | InChI=1S/C13H7ClN4O3/c14- 12-2-1-10(18(20)21)4-11(1 2)13(19)17-9-3-8(5-15)6-1 6-7-9/h1-4,6-7H,(H,17,19); QDJGFGPMRNZDNJ-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c 2)C#N; O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N +]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O) Nc2cc(cnc2)C#N)Cl |
2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide |
42685 | Y5G | 1 | C28 H33 N9 O2 S | InChI=1S/C28H33N9O2S/c1-3 -40(38,39)36-18-28(19-36, 11-12-29)37-17-22(16-31-3 7)25-24-8-13-30-26(24)34- 27(33-25)32-23-6-4-20(5-7 -23)21-9-14-35(2)15-10-21 /h4-8,13,16-17,21H,3,9-11 ,14-15,18-19H2,1-2H3,(H2, 30,32,33,34); VEXRNZJDEGTDGD-UHFFFAOYSA-N |
CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc [nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C; CC[S ](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4 ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36; c5c(c3 c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cn n5C6(CN(C6)S(CC)(=O)=O)CC#N |
{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
42686 | Y5H CHEMBL4294106 ZINC000082874039 |
1 | C22 H28 Cl N4 O3 S | InChI=1S/C22H28ClN4O3S/c1 -27(2,3)11-5-10-26-21(28) 17-14-6-4-9-25(14)19(18(1 7)22(26)29)13-12-30-20(24 -13)15-7-8-16(23)31-15/h7 -8,12,14,17-19H,4-6,9-11H 2,1-3H3/q+1/t14-,17-,18-, 19-/m0/s1; JCNHSXPHCSYYCR-QZHFEQFPSA-N |
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@ @]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl ; C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O )c4coc(n4)c5ccc(s5)Cl; C[N+](C)(C)CCCN1C (=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c 4coc(n4)c5sc(Cl)cc5; C[N+](C)(C)CCCN1C(= O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4 )c5sc(Cl)cc5 |
3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM |
42687 | Y5I | 1 | C21 H20 F2 N2 O4 S | InChI=1S/C21H20F2N2O4S/c1 -13-24-25-21(30-13)15-4-7 -19(18(23)11-15)29-10-2-9 -28-16-6-3-14(17(22)12-16 )5-8-20(26)27/h3-4,6-7,11 -12H,2,5,8-10H2,1H3,(H,26 ,27); GKRRPRIZEADZRR-UHFFFAOYSA-N |
Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F )CCC(=O)O; Cc1sc(nn1)c2ccc(OCCCOc3ccc(CC C(O)=O)c(F)c3)c(F)c2 |
3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid |
42688 | Y5J CHEMBL4876166 |
2 | C15 H11 Cl N4 O3 | InChI=1S/C15H11ClN4O3/c1- 22-8-2-3-11-10(6-8)17-12( 21)7-20(11)14-13-9(4-5-23 -13)18-15(16)19-14/h2-6H, 7H2,1H3,(H,17,21); CIWSQRPJOUYPNZ-UHFFFAOYSA-N |
COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)C l; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)O C)occ4; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc 4ccoc34 |
4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
42689 | Y5L CHEMBL4879163 |
2 | C16 H15 Cl N4 O2 | InChI=1S/C16H15ClN4O2/c1- 23-9-5-6-13-12(7-9)18-14( 22)8-21(13)15-10-3-2-4-11 (10)19-16(17)20-15/h5-7H, 2-4,8H2,1H3,(H,18,22); JFFNCFQJSOVJEN-UHFFFAOYSA-N |
COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34; COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CC C4; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3) OC)CCC4 |
4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
42690 | Y5M CHEMBL4855608 |
2 | C17 H18 N4 O2 | InChI=1S/C17H18N4O2/c1-10 -18-13-5-3-4-12(13)17(19- 10)21-9-16(22)20-14-8-11( 23-2)6-7-15(14)21/h6-8H,3 -5,9H2,1-2H3,(H,20,22); UEPKZTFWZFQXML-UHFFFAOYSA-N |
Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2 ; Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CC C4; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc 34 |
7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one |
42691 | Y5N | 16 | C19 H16 Cl2 N2 | InChI=1S/C19H16Cl2N2/c20- 16-7-4-8-17(12-16)23-18(1 1-14-5-2-1-3-6-14)15-9-10 -19(21)22-13-15/h1-10,12- 13,18,23H,11H2/t18-/m0/s1; FPQMXEJXTNDYME-SFHVURJKSA-N |
c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl; Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c 1; Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)n c3)c1; c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc 3cccc(c3)Cl |
3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline |
42692 | Y5O | 1 | C13 H7 Cl N4 O3 | InChI=1S/C13H7ClN4O3/c14- 12-4-3-10(18(20)21)5-11(1 2)13(19)17-9-2-1-8(6-15)1 6-7-9/h1-5,7H,(H,17,19); GGFOYRUYCGALNH-UHFFFAOYSA-N |
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc 2)C#N; N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([ O-])=O)cn1; c1cc(c(cc1[N+](=O)[O-])C(=O) Nc2ccc(nc2)C#N)Cl |
2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide |
42693 | Y5P ZINC000263621338 |
0 | C9 H15 N2 O7 P | InChI=1S/C9H15N2O7P/c12-7 -6(4-17-19(14,15)16)18-9( 8(7)13)11-3-1-2-10-5-11/h 1,3,5-9,12-13H,2,4H2,(H2, 14,15,16)/t6-,7-,8-,9-/m1 /s1; ZGXCQKJYIKURPN-FNCVBFRFSA-N |
C1C=CN(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O; C1C=CN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2 )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH ]1CO[P](O)(O)=O)N2C=CCN=C2; O=P(O)(O)OCC 2OC(N1C=NCC=C1)C(O)C2O; O[C@H]1[C@@H](O) [C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CCN=C2 |
1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine; PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE |
42694 | Y5Q | 1 | C48 H61 Cl2 N9 O9 S2 | InChI=1S/C48H61Cl2N9O9S2/ c1-7-32-24-57(46(63)40-10 -8-9-39(32)59(40)70(65,66 )37-20-34(49)19-35(50)21- 37)30(3)38-26-56(55-54-38 )15-16-67-17-18-68-27-42( 61)53-44(48(4,5)6)47(64)5 8-25-36(60)22-41(58)45(62 )51-23-31-11-13-33(14-12- 31)43-29(2)52-28-69-43/h7 ,11-14,19-21,26,28,30,32, 36,39-41,44,60H,1,8-10,15 -18,22-25,27H2,2-6H3,(H,5 1,62)(H,53,61)/t30-,32-,3 6+,39+,40-,41-,44+/m0/s1; MFMLZZDFONRVIU-SNTVEAOZSA-N |
C[CH](N1C[CH](C=C)[CH]2CCC[CH](N2[S](=O) (=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC( =O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6c cc(cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1) c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[ C@H](C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)[C@H ](C)N5C[C@@H]([C@H]6CCC[C@@H](C5=O)N6S(= O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O; C[C@H](N1C [C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3 cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C @H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc( cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)c2c cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC (=O)COCCOCCn4cc(nn4)C(C)N5CC(C6CCCC(C5=O )N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O |
(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
42695 | Y5R | 1 | C19 H19 Cl N2 | InChI=1S/C19H19ClN2/c20-1 6-5-6-17-15(12-16)4-3-14- 2-1-9-22-19(14)18(17)13-7 -10-21-11-8-13/h1-2,5-6,9 ,12,21H,3-4,7-8,10-11H2; JAUOIFJMECXRGI-UHFFFAOYSA-N |
c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl; Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1 |
desloratadine; 13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene |
42696 | Y5S | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17-,18-,19-,20-,23- /m0/s1; PGYROSRJIVXTOE-LZHMTVEHSA-N |
CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O) NC(OCC3CC2CCCC(C2)C3)=O)C; CC(C)C[C@H](N C(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O) N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)( =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S( =O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2; CC(C)C [CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C( =O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O) =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC NC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@ @H]3CCC[C@@H](C3)C2 |
(1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42697 | Y5T | 1 | C13 H10 Cl N3 O3 | InChI=1S/C13H10ClN3O3/c1- 8-6-9(4-5-15-8)16-13(18)1 1-7-10(17(19)20)2-3-12(11 )14/h2-7H,1H3,(H,15,16,18 ); SQONBECQQLGCLE-UHFFFAOYSA-N |
Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn 1; Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O) [O-] |
2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide |
42698 | Y5U | 0 | C20 H16 N8 Se | InChI=1S/C20H16N8Se/c21-1 7(22)9-1-3-11-13(7-9)27-1 9(25-11)15-5-6-16(29-15)2 0-26-12-4-2-10(18(23)24)8 -14(12)28-20/h1-8H,(H3,21 ,22)(H3,23,24)(H,25,27)(H ,26,28); NXECULIQZLOKFU-UHFFFAOYSA-N |
N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[N H]c2cc(ccc2n1)C(=N)N; c1cc2c(cc1C(=N)N)[ nH]c(n2)c3ccc([se]3)c4[nH]c5cc(ccc5n4)C( =N)N; [H]/N=C(\N)/c1cc2[nH]c(nc2cc1)c3[s e]c(cc3)c4nc5c([nH]4)cc(cc5)/C(=N\[H])/N ; NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4 [nH]c5cc(ccc5n4)C(N)=N |
(2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide) |
42699 | Y5V | 2 | C21 H21 N3 O5 | InChI=1S/C21H21N3O5/c1-12 -5-3-4-6-14(12)19-23-17(1 8(26)21(28)24-19)20(27)22 -10-9-13-7-8-15(25)16(11- 13)29-2/h3-8,11,25-26H,9- 10H2,1-2H3,(H,22,27)(H,23 ,24,28); KEGVYPYJMJWBAI-UHFFFAOYSA-N |
Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc c(c(c3)OC)O; COc1cc(CCNC(=O)C2=C(O)C(=O) NC(=N2)c3ccccc3C)ccc1O; c1ccc(c(c1)C2=NC (=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C |
5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
42700 | Y5X | 1 | C12 H7 Cl F N3 O3 | InChI=1S/C12H7ClFN3O3/c13 -11-2-1-9(17(19)20)4-10(1 1)12(18)16-8-3-7(14)5-15- 6-8/h1-6H,(H,16,18); YYVSYARVIWSRBD-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F )Cl; O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([ O-])=O; [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)N c2cncc(F)c2 |
2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide |
42701 | Y5Y CHEMBL4853960 |
1 | C20 H24 N8 O | InChI=1S/C20H24N8O/c1-3-2 8-18(14-8-21-12(2)22-9-14 )26-16-17(23-11-24-19(16) 28)25-15-6-7-27(10-15)20( 29)13-4-5-13/h8-9,11,13,1 5H,3-7,10H2,1-2H3,(H,23,2 4,25)/t15-/m0/s1; DADGJAZOHPBTCZ-HNNXBMFYSA-N |
CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4) nc1c5cnc(nc5)C; CCn1c2c(c(ncn2)NC3CCN(C3 )C(=O)C4CC4)nc1c5cnc(nc5)C; CCn1c2ncnc(N [CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5; CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2n c1c5cnc(C)nc5; CCn4c(nc1c4ncnc1NC3CCN(C( C2CC2)=O)C3)c5cnc(nc5)C |
cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone |
42702 | Y5Z | 2 | C27 H31 F N6 O9 | InChI=1S/C27H31FN6O9/c28- 16-13-14(3-1-2-11-34-12-1 0-17-22(34)24(39)33-27(29 )32-17)4-5-15(16)23(38)31 -19(26(42)43)6-8-20(35)30 -18(25(40)41)7-9-21(36)37 /h4-5,10,12-13,18-19H,1-3 ,6-9,11H2,(H,30,35)(H,31, 38)(H,36,37)(H,40,41)(H,4 2,43)(H3,29,32,33,39)/t18 -,19-/m0/s1; HMMICCIWWRSKPK-OALUTQOASA-N |
NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](C CC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(= O)N1; O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c 1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N) F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N) F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C (=O)O)C(=O)O; NC1=Nc2ccn(CCCCc3ccc(c(F)c 3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C (O)=O)C(O)=O)c2C(=O)N1 |
N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid |
42703 | Y60 | 1 | C13 H18 Cl N O | InChI=1S/C13H18ClNO/c1-9( 15-13(2,3)4)12(16)10-6-5- 7-11(14)8-10/h5-9,15H,1-4 H3/t9-/m1/s1; SNPPWIUOZRMYNY-SECBINFHSA-N |
C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1; C[C@@ H](NC(C)(C)C)C(=O)c1cccc(Cl)c1; CC(C(=O) c1cccc(c1)Cl)NC(C)(C)C; C[C@H](C(=O)c1cc cc(c1)Cl)NC(C)(C)C |
(2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one |
42704 | Y61 CHEMBL5085659 |
2 | C26 H30 N4 O2 S | InChI=1S/C26H30N4O2S/c1-1 6-7-8-21(30-22-13-27-14-2 2)12-24(16)26(32)29-17(2) 19-5-4-6-20(11-19)25-10-9 -23(33-25)15-28-18(3)31/h 4-12,17,22,27,30H,13-15H2 ,1-3H3,(H,28,31)(H,29,32) /t17-/m1/s1; XOTUFJPCITWJHW-QGZVFWFLSA-N |
Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)C NC(=O)C)NC4CNC4; C[CH](NC(=O)c1cc(NC2CNC 2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4; Cc1 ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3) CNC(=O)C)NC4CNC4; C[C@@H](NC(=O)c1cc(NC2 CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4; N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4 sc(cc4)CNC(C)=O)C |
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide |
42705 | Y62 | 1 | C13 H7 Cl N4 O3 | InChI=1S/C13H7ClN4O3/c14- 11-3-2-9(18(20)21)5-10(11 )13(19)17-12-4-1-8(6-15)7 -16-12/h1-5,7H,(H,16,17,1 9); WLQNMMZWQLFUOW-UHFFFAOYSA-N |
O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-] )=O; c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc( cn2)C#N)Cl; [O-][N+](=O)c1ccc(Cl)c(c1)C( =O)Nc2ccc(cn2)C#N |
2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide |
42706 | Y63 | 2 | C37 H37 F N6 O4 | InChI=1S/C37H37FN6O4/c1-2 -23-7-3-8-24-9-4-10-27(31 (23)24)33-32(38)34-28(19- 39-33)35(41-36(40-34)48-2 2-37-15-5-17-43(37)18-6-1 6-37)42-20-25-11-12-26(21 -42)44(25)29(45)13-14-30( 46)47/h1,3-4,7-10,19,25-2 6H,5-6,11-18,20-22H2,(H,4 6,47)/t25-,26+; GUVKCXDNOZPYFC-WMPKNSHKSA-N |
OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC C45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc( C#C)c78; C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3) c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H] (C7)N8C(=O)CCC(=O)O)F; OC(=O)CCC(=O)N1[C @@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)n c6c(F)c(ncc36)c7cccc8cccc(C#C)c78; C#Cc1 cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56C CCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F; O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c (ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC 1 |
4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid |
42707 | Y64 | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17-,18-,19-,20- ,23-/m0/s1; ZIWRGXZFSGDQST-LZHMTVEHSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[ C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@ H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O) S(=O)(=O)O)NC(=O)OC[C@@H]2C[C@@H]3CC=C[C @@H](C3)C2; CC(C)CC(C(=O)NC(CC1CCNC1=O)C (O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2 |
(1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42708 | Y66 | 1 | C40 H46 N12 O17 P2 S | InChI=1S/C40H46N12O17P2S/ c1-16-8-22-23(9-17(16)2)5 2-27(55)10-21(19-4-6-20(7 -5-19)34(59)45-39-49-48-1 8(3)72-39)40(52)36(46-38( 61)47-37(40)60)50(22)11-2 4(53)29(56)25(54)12-66-70 (62,63)69-71(64,65)67-13- 26-30(57)31(58)35(68-26)5 1-15-44-28-32(41)42-14-43 -33(28)51/h4-9,14-15,21,2 4-27,29-31,35,53-58H,10-1 3H2,1-3H3,(H,62,63)(H,64, 65)(H2,41,42,43)(H,45,49, 59)(H,47,60,61)/t21-,24+, 25-,26+,27+,29+,30+,31+,3 5+,40-/m0/s1; SKBAOTRWYXLZLI-ONKGDOPGSA-N |
Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N 4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@ H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@ H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9= NC(=O)NC(=O)[C@@]349)nn1; Cc1cc2c(cc1C)N 3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O) (O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N) O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O; Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O) NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O )OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5 )n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O )Nc9nnc(s9)C)O; Cc1nnc(NC(=O)c2ccc(cc2)C 2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP (=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65) C(O)C4O)C4=NC(=O)NC(=O)C432)s1; Cc1sc(NC (=O)c2ccc(cc2)[CH]3C[CH](O)N4c5cc(C)c(C) cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O [P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7c nc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1 |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate |
42709 | Y67 CHEMBL5081793 |
1 | C26 H20 Cl N5 O2 | InChI=1S/C26H20ClN5O2/c27 -20-6-3-5-18(15-20)16-31( 25(33)17-32-24-9-2-1-8-23 (24)29-30-32)21-12-10-19( 11-13-21)22-7-4-14-28-26( 22)34/h1-15H,16-17H2,(H,2 8,34); OMFBUEFMMHUWOX-UHFFFAOYSA-N |
c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4c cc(cc4)C5=CC=CNC5=O; Clc1cccc(CN(C(=O)Cn 2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1 |
2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide |
42710 | Y69 ZINC000215991936 |
2 | C17 H34 O4 | InChI=1S/C17H34O4/c1-2-19 -14-15-21-17-16-20-13-11- 9-7-5-3-4-6-8-10-12-18/h1 2H,2-11,13-17H2,1H3; FUVMRIQNBOWRMW-UHFFFAOYSA-N |
CCOCCOCCOCCCCCCCCCCC=O; O=CCCCCCCCCCCOCC OCCOCC |
11-[2-(2-ethoxyethoxy)ethoxy]undecanal |
42711 | Y6A CHEMBL5092270 |
2 | C22 H18 N6 O S | InChI=1S/C22H18N6OS/c29-2 2(14-28-21-4-2-1-3-20(21) 25-26-28)27(13-16-9-10-30 -15-16)19-7-5-17(6-8-19)1 8-11-23-24-12-18/h1-12,15 H,13-14H2,(H,23,24); PYVQFTGANJRGEP-UHFFFAOYSA-N |
c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc 4)c5c[nH]nc5; O=C(Cn1nnc2ccccc12)N(Cc3cs cc3)c4ccc(cc4)c5c[nH]nc5 |
2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide |
42712 | Y6D CHEMBL2442056 ZINC000096940052 |
1 | C24 H19 N5 O S | InChI=1S/C24H19N5OS/c30-2 4(16-29-23-6-2-1-5-22(23) 26-27-29)28(15-18-11-13-3 1-17-18)21-9-7-19(8-10-21 )20-4-3-12-25-14-20/h1-14 ,17H,15-16H2; LHBIUOYHJIXRST-UHFFFAOYSA-N |
O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4) c5cccnc5; c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc 3)c4ccc(cc4)c5cccnc5 |
2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide |
42713 | Y6E | 1 | C25 H23 F N4 O3 S | InChI=1S/C25H23FN4O3S/c1- 34(32,33)30-12-10-29(11-1 3-30)24(31)21-15-28-22-7- 6-19(26)14-20(22)23(21)17 -2-4-18(5-3-17)25(16-27)8 -9-25/h2-7,14-15H,8-13H2, 1H3; WIXZFNIBMHEUJH-UHFFFAOYSA-N |
CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2 c4ccc(cc4)C5(CC5)C#N)F; O=S(C)(=O)N1CCN( CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C #N)CC1; C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc 3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N |
1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile |
42714 | Y6G CHEMBL5092107 |
3 | C22 H18 N6 O S | InChI=1S/C22H18N6OS/c29-2 2(13-28-21-4-2-1-3-19(21) 25-26-28)27(12-16-9-10-30 -14-16)18-7-5-17(6-8-18)2 0-11-23-15-24-20/h1-11,14 -15H,12-13H2,(H,23,24); XZJQABWECIWHRU-UHFFFAOYSA-N |
c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc 4)c5c[nH]cn5; O=C(Cn1nnc2ccccc12)N(Cc3cs cc3)c4ccc(cc4)c5c[nH]cn5 |
2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide |
42715 | Y6H | 4 | C25 H33 N O5 | InChI=1S/C25H33NO5/c1-23( 2,3)25(30-15-24(4,5)16-31 -25)19-10-7-17(8-11-19)14 -26-20-12-9-18(22(27)28)1 3-21(20)29-6/h7-13,26H,14 -16H2,1-6H3,(H,27,28); CZSPKEVHLRWAFC-UHFFFAOYSA-N |
CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(= O)O)C(C)(C)C)C; CC1(C)COC(OC1)(c1ccc(CNc 2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C; COc1cc(c cc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C) C(O)=O |
4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid |
42716 | Y6J CHEMBL2442081 |
3 | C23 H21 N5 O2 S | InChI=1S/C23H21N5O2S/c29- 22(14-28-21-4-2-1-3-20(21 )25-26-28)27(13-16-11-12- 31-15-16)19-9-7-18(8-10-1 9)24-23(30)17-5-6-17/h1-4 ,7-12,15,17H,5-6,13-14H2, (H,24,30); OCKMJWOFMCSMEX-UHFFFAOYSA-N |
c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc 4)NC(=O)C5CC5; O=C(Cn1nnc2ccccc12)N(Cc3c scc3)c4ccc(NC(=O)C5CC5)cc4 |
~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide |
42717 | Y6L | 2 | C26 H27 F N4 O4 | InChI=1S/C26H27FN4O4/c1-2 6(2,28)17-13-20(15-4-7-18 (27)8-5-15)29-21(14-17)25 (33)31-30-24(32)16-6-11-2 2(23(12-16)34-3)35-19-9-1 0-19/h4-8,11-14,19H,9-10, 28H2,1-3H3,(H,30,32)(H,31 ,33); RLLFSRLPEMDZNU-UHFFFAOYSA-N |
CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2) OC)OC3CC3)c4ccc(cc4)F)N; COc1cc(ccc1OC2C C2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C( C)(C)N; O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1) c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N |
4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide |
42718 | Y6M | 1 | C9 H11 N O2 | InChI=1S/C9H11NO2/c11-7-3 -1-6-2-4-9(12)10-8(6)5-7/ h1,3,5,9-12H,2,4H2; PZQZHZIVKKFGLF-UHFFFAOYSA-N |
O[C@@H]1CCc2ccc(O)cc2N1; Oc1ccc2c(c1)NC( O)CC2; O[CH]1CCc2ccc(O)cc2N1; c1cc2c(cc1 O)NC(CC2)O |
(2R)-1,2,3,4-tetrahydroquinoline-2,7-diol |
42719 | Y6P | 6 | C13 H11 N3 O2 | InChI=1S/C13H11N3O2/c1-7- 3-2-4-9-10(8-5-14-15-6-8) 12(13(17)18)16-11(7)9/h2- 6,16H,1H3,(H,14,15)(H,17, 18); GUEVKZFKUSZADK-UHFFFAOYSA-N |
Cc1cccc2c1[nH]c(c2c3c[nH]nc3)C(=O)O; Cc1 cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3 |
7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
42720 | Y6S ZINC000002443762 |
8 | C9 H6 I N O2 | InChI=1S/C9H6INO2/c10-6-2 -1-5-3-8(9(12)13)11-7(5)4 -6/h1-4,11H,(H,12,13); LLSYKFHQMUBJCF-UHFFFAOYSA-N |
OC(=O)c1[nH]c2cc(I)ccc2c1; c1cc(cc2c1cc( [nH]2)C(=O)O)I |
6-iodanyl-1~{H}-indole-2-carboxylic acid |
42721 | Y6U | 5 | C21 H23 N5 O6 | InChI=1S/C21H23N5O6/c22-2 1-24-14-9-11-26(17(14)19( 30)25-21)10-1-2-12-3-5-13 (6-4-12)18(29)23-15(20(31 )32)7-8-16(27)28/h3-6,9,1 1,15H,1-2,7-8,10H2,(H,23, 29)(H,27,28)(H,31,32)(H3, 22,24,25,30)/t15-/m0/s1; IBENGLXKAUDADJ-HNNXBMFYSA-N |
c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N C(CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc3ccc(c c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1; c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O) N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc 3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2 C(=O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc 1)CCCn1ccc2N=C(N)NC(=O)c21 |
N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid |
42722 | Y6V ZINC000030302978 |
30 | C17 H16 N2 O3 S | InChI=1S/C17H16N2O3S/c20- 16-10-22-15-8-11(3-6-14(1 5)18-16)17(21)19(12-4-5-1 2)9-13-2-1-7-23-13/h1-3,6 -8,12H,4-5,9-10H2,(H,18,2 0); XPHOPAPMJBSLFN-UHFFFAOYSA-N |
c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O )N4; O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C 4CC4 |
~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide |
42723 | Y6W ZINC000584905745 |
3 | C18 H29 N2 O13 P | InChI=1S/C18H29N2O13P/c21 -6-9-13(24)15(26)12(23)8( 32-9)2-1-5-34(29,30)31-7- 10-14(25)16(27)17(33-10)2 0-4-3-11(22)19-18(20)28/h 3-4,8-10,12-17,21,23-27H, 1-2,5-7H2,(H,29,30)(H,19, 22,28)/t8-,9-,10-,12+,13+ ,14-,15-,16-,17-/m1/s1; PDUJCKZVDKZKPQ-RUIRHDHUSA-N |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC 3C(C(C(C(O3)CO)O)O)O)O)O)O; C1=CN(C(=O)N C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O )(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3) CO)O)O)O)O)O)O; C1(OC(C(C(C1O)O)O)CO)CCC P(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O) =O; OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2 O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O) [C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](C CC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N 3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O |
|
42724 | Y6Y CHEMBL2311578 ZINC000095598073 |
20 | C27 H28 N4 O3 S2 | InChI=1S/C27H28N4O3S2/c1- 19-16-22(11-14-25(19)20-9 -12-24(13-10-20)36(2,32)3 3)34-18-26-29-30-27(35-23 -7-3-4-8-23)31(26)21-6-5- 15-28-17-21/h5-6,9-17,23H ,3-4,7-8,18H2,1-2H3; UJGTUKMAJVCBIS-UHFFFAOYSA-N |
Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5 ccc(cc5)[S](C)(=O)=O; Cc1cc(ccc1c2ccc(cc 2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5 |
3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine |
42725 | Y6Z | 1 | C37 H57 N O10 | InChI=1S/C37H57NO10/c1-22 -11-7-5-6-8-13-28(39)25(4 )31-19-15-24(3)37(46,48-3 1)34(43)35(44)38-20-10-9- 12-27(38)36(45)47-30(18-1 4-22)23(2)21-26-16-17-29( 40)33(42)32(26)41/h7-8,11 ,13,22-27,29-33,40-42,46H ,5-6,9-10,12,14-21H2,1-4H 3/b11-7+,13-8+/t22-,23+,2 4+,25-,26-,27-,29+,30-,31 -,32-,33-,37+/m0/s1; PSAJCYLXNSDJCJ-FALYXAMCSA-N |
C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O) [C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC =C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O; C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(= O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H]( C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[ C@@H](O)[C@H](O)[C@H]4O; C[C@@H]\1CC[C@H ](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@ @H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C )C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H ]4O)O)O; CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O) C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)C C4CCC(C(C4O)O)O |
Antascomicine B; (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone |
42726 | Y70 CHEMBL2093113 ZINC000003940470 |
33 | C13 H11 N3 O4 | InChI=1S/C13H11N3O4/c14-7 -3-1-2-6-10(7)13(20)16(12 (6)19)8-4-5-9(17)15-11(8) 18/h1-3,8H,4-5,14H2,(H,15 ,17,18)/t8-/m0/s1; UVSMNLNDYGZFPF-QMMMGPOBSA-N |
O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N; Nc 1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12 ; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O )NC3=O; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O )C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C3C CC(=O)NC3=O |
S-Pomalidomide |
42727 | Y71 | 2 | C22 H35 N3 O8 S | InChI=1S/C22H35N3O8S/c1-1 2(2)7-17(25-22(29)33-11-1 6-9-13-3-4-14(16)8-13)20( 27)24-18(21(28)34(30,31)3 2)10-15-5-6-23-19(15)26/h 3-4,12-18,21,28H,5-11H2,1 -2H3,(H,23,26)(H,24,27)(H ,25,29)(H,30,31,32)/t13-, 14+,15-,16+,17-,18-,21-/m 0/s1; WZJYVJHLXCYWFV-JBKSVKCVSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C [C@H]2C=C3; CC(C)C[C@H](NC(=O)OC[C@H]1C[ C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3C CNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH] (NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH ](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC( C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)N C(=O)OCC2CC3CC2C=C3 |
(1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42728 | Y72 | 7 | C20 H22 F N5 O6 S | InChI=1S/C20H22FN5O6S/c21 -14-10(9-33-16(14)18(30)2 3-12(19(31)32)4-5-13(27)2 8)3-1-2-7-26-8-6-11-15(26 )17(29)25-20(22)24-11/h6, 8-9,12H,1-5,7H2,(H,23,30) (H,27,28)(H,31,32)(H3,22, 24,25,29)/t12-/m0/s1; HPZHEVFOCGGDJM-LBPRGKRZSA-N |
NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O )C(O)=O)c3F)c2C(=O)N1; O=C(O)C(CCC(=O)O) NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1 F; c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C( =O)NC(CCC(=O)O)C(=O)O; c1cn(c2c1N=C(NC2= O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O) C(=O)O; NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H ](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1 |
N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid |
42729 | Y73 | 1 | C42 H81 N O3 | InChI=1S/C42H81NO3/c1-3-5 -7-9-11-13-15-17-18-19-20 -21-22-23-24-26-28-30-32- 34-36-38-42(46)43-40(39-4 4)41(45)37-35-33-31-29-27 -25-16-14-12-10-8-6-4-2/h 17-18,35,37,40-41,44-45H, 3-16,19-34,36,38-39H2,1-2 H3,(H,43,46)/b18-17?,37-3 5+/t40-,41-/m1/s1; VJSBNBBOSZJDKB-MHVYWWPXSA-N |
O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCC CCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCC=CC(C (CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; CC CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O )CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCC CC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCC CC/C=C\CCCCCCCC)O; CCCCCCCCCCCCCC=C[CH]( O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC |
N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide |
42730 | Y74 | 2 | C34 H39 Cl N2 O10 | InChI=1S/C34H39ClN2O10/c1 -19(29-30(47-29)21-9-6-5- 7-10-21)24-11-8-12-27(38) 37-23(16-20-13-14-25(44-4 )22(35)15-20)31(41)36-18- 34(2,3)33(43)46-26(17-28( 39)40)32(42)45-24/h5-10,1 2-15,19,23-24,26,29-30H,1 1,16-18H2,1-4H3,(H,36,41) (H,37,38)(H,39,40)/t19-,2 3+,24?,26+,29-,30?/m1/s1; GBIUNMWXQNMKGV-AUNCAALYSA-N |
CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O 1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3) c4ccccc4; COc1ccc(C[C@@H]2NC(=O)\C=C/C[C @@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CN C2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1C l; C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(= O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)C c2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc 4; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[C H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[C H]3O[CH]3c4ccccc4)cc1Cl |
2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid |
42731 | Y75 | 3 | C41 H49 Cl N10 O3 S | InChI=1S/C41H49ClN10O3S/c 1-52-35(20-27-23-47-32-10 -3-2-9-29(27)32)39(54)50- 24-30-28(25-13-16-36(45)4 9-21-25)14-15-31(42)37(30 )56-40-26(8-7-19-46-40)22 -48-33(12-6-18-44)38(53)5 1-34(41(52)55)11-4-5-17-4 3/h2-3,7-10,13-16,19,21,2 3,33-35,47-48H,4-6,11-12, 17-18,20,22,24,43-44H2,1H 3,(H2,45,49)(H,50,54)(H,5 1,53)/t33-,34-,35-/m0/s1; BDHOZQIIBFIAMB-IMKBVMFZSA-N |
Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN) C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc 43)C(=O)NCc12; CN1[CH](Cc2c[nH]c3ccccc23 )C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[ CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6; CN1 [C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5n cccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1 =O)c(Cl)ccc4c6ccc(N)nc6; CN1C(C(=O)NCc2c (ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN )CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6; CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[ C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4cc c(nc4)N)Cc5c[nH]c6c5cccc6 |
(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione |
42732 | Y77 | 2 | C6 H13 N3 O4 P | InChI=1S/C6H13N3O4P/c1-6( 2-4-8-9-7)3-5-13-14(10,11 )12/h3,7H,2,4-5H2,1H3,(H2 ,10,11,12)/b6-3-; SCRLLCVSAUXFQL-UTCJRWHESA-N |
C/C(=C/COP(=O)(O)O)/CCN=[N]=N; CC(=CCOP( =O)(O)O)CCN=[N]=N; C\C(CCN=[N]=N)=C\CO[P ](O)(O)=O; CC(CCN=[N]=N)=CCO[P](O)(O)=O |
[(~{Z})-5-[(azanylidene-$l^{4}-azanylidene)amino]-3-methyl-pent-2-enyl] dihydrogen phosphate |
42733 | Y79 | 5 | C22 H24 F N5 O6 | InChI=1S/C22H24FN5O6/c23- 14-11-12(4-5-13(14)19(31) 25-16(21(33)34)6-7-17(29) 30)3-1-2-9-28-10-8-15-18( 28)20(32)27-22(24)26-15/h 4-5,8,10-11,16H,1-3,6-7,9 H2,(H,25,31)(H,29,30)(H,3 3,34)(H3,24,26,27,32)/t16 -/m0/s1; XKLSPKTUYQAZHW-INIZCTEOSA-N |
c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C( =O)N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(C CCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O) =O)c2C(=O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O )NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O; NC1 =Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CC C(O)=O)C(O)=O)c2C(=O)N1; O=C(O)C(CCC(=O) O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O )c21 |
N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid |
42734 | Y7C ZINC000000578793 |
1 | C11 H12 Cl N5 O | InChI=1S/C11H12ClN5O/c1-2 -6-17-11(14-15-16-17)13-1 0(18)8-4-3-5-9(12)7-8/h3- 5,7H,2,6H2,1H3,(H,13,14,1 6,18); IBRCUOMIAFDQTM-UHFFFAOYSA-N |
CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl; CCCn1nnn c1NC(=O)c2cccc(Cl)c2; CCCn1nnnc1NC(=O)c1 cccc(Cl)c1 |
3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide |
42735 | Y7D | 1 | C8 H18 O7 P2 | InChI=1S/C8H18O7P2/c1-3-4 -5-8(2)6-7-14-17(12,13)15 -16(9,10)11/h6H,3-5,7H2,1 -2H3,(H,12,13)(H2,9,10,11 )/b8-6-; UIWSLTUOMNESGZ-VURMDHGXSA-N |
CCCCC(=CCOP(=O)(O)OP(=O)(O)O)C; CCCC/C(= C\COP(=O)(O)OP(=O)(O)O)/C; CCCCC(/C)=C\C O[P](O)(=O)O[P](O)(O)=O; CCCCC(C)=CCO[P] (O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(O)(=O)O C\C=C(\C)CCCC |
(2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate |
42736 | Y7G | 2 | C22 H37 N3 O8 S | InChI=1S/C22H37N3O8S/c1-1 2(2)7-17(25-22(29)33-11-1 6-9-13-3-4-14(16)8-13)20( 27)24-18(21(28)34(30,31)3 2)10-15-5-6-23-19(15)26/h 12-18,21,28H,3-11H2,1-2H3 ,(H,23,26)(H,24,27)(H,25, 29)(H,30,31,32)/t13-,14+, 15-,16+,17-,18-,21-/m0/s1; CDEICDIJDMTLMS-JBKSVKCVSA-N |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H] (O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC 1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCC2C3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@H]3CC [C@@H]2C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH] 2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH] (O)[S](O)(=O)=O |
(1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42737 | Y7H | 20 | C18 H22 N4 O | InChI=1S/C18H22N4O/c23-18 -14-2-1-3-15-17(14)16(20- 19-15)6-9-22(18)13-10-12- 4-7-21(11-13)8-5-12/h1-3, 12-13H,4-11H2,(H,19,20)/t 13-/m0/s1; IZPGDYACPJMETA-ZDUSSCGKSA-N |
c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4) CC5; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4C C5CCN(C4)CC5; O=C1N(CCc2n[nH]c3cccc1c23) [C@H]4CC5CCN(CC5)C4; O=C1N(CCc2n[nH]c3cc cc1c23)[CH]4CC5CCN(CC5)C4; O=C1c2cccc3[N H]nc(CCN1C1CC4CCN(CC4)C1)c23 |
5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one |
42738 | Y7K | 2 | C22 H41 N3 O8 | InChI=1S/C22H41N3O8/c1-12 -10-21(28,11-25-7-4-13-5- 8-30-9-6-13)22(29)20(31-1 2)32-19-17(27)14(23-2)16( 26)15(24-3)18(19)33-22/h1 2-20,23-29H,4-11H2,1-3H3/ t12-,14-,15+,16+,17+,18-, 19-,20+,21-,22-/m1/s1; LKCDGONKFJKONL-WUYRLSBSSA-N |
C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O) [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C) C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O; CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH]( O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1 O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1 )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O |
(2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol |
42739 | Y7L | 5 | C21 H25 N5 O6 S | InChI=1S/C21H25N5O6S/c22- 21-24-13-9-11-26(17(13)19 (30)25-21)10-3-1-2-4-12-5 -7-15(33-12)18(29)23-14(2 0(31)32)6-8-16(27)28/h5,7 ,9,11,14H,1-4,6,8,10H2,(H ,23,29)(H,27,28)(H,31,32) (H3,22,24,25,30)/t14-/m0/ s1; RQAHNHUMMCUWMX-AWEZNQCLSA-N |
O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3 N=C(N)NC(=O)c32)s1; c1cc(sc1CCCCCn2ccc3c 2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(= O)O; NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH] (CCC(O)=O)C(O)=O)c2C(=O)N1; NC1=Nc2ccn(C CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)= O)c2C(=O)N1; c1cc(sc1CCCCCn2ccc3c2C(=O)N C(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O |
N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid |
42740 | Y7M | 2 | C25 H41 N3 O8 S | InChI=1S/C25H41N3O8S/c1-1 4(2)5-19(22(30)27-20(23(3 1)37(33,34)35)9-18-3-4-26 -21(18)29)28-24(32)36-13- 25-10-15-6-16(11-25)8-17( 7-15)12-25/h14-20,23,31H, 3-13H2,1-2H3,(H,26,29)(H, 27,30)(H,28,32)(H,33,34,3 5)/t15-,16+,17-,18-,19-,2 0-,23-,25-/m0/s1; AFONNBAHWVWJGI-WSGOIKEKSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O) O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S( =O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; C C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O )=O; CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3) C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H ](O)[S](O)(=O)=O |
(1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42741 | Y7N ZINC000095920886 |
4 | C24 H26 N2 O5 | InChI=1S/C24H26N2O5/c25-1 1-5-1-2-8-21(27)26-19-13- 15-6-3-4-7-17(15)18(19)12 -16-9-10-20-23(31-14-30-2 0)22(16)24(28)29/h3-4,6-7 ,9-10,12,19H,1-2,5,8,11,1 3-14,25H2,(H,26,27)(H,28, 29)/b18-12+/t19-/m0/s1; FRMVVXQYUFKPPV-GQEMFKIVSA-N |
NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc 4c3C(O)=O; c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C (=O)O)OCO4)NC(=O)CCCCCN; NCCCCCC(=O)N[C@ H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O; c 1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O) O)OCO4)NC(=O)CCCCCN; O=C(NC2C(/c1ccccc1C 2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN |
5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid |
42742 | Y7R CHEMBL3184169 ZINC000001719908 |
1 | C17 H28 O2 | InChI=1S/C17H28O2/c1-14(2 )8-6-9-15(3)10-7-11-16(4) 12-13-19-17(5)18/h8,10,12 H,6-7,9,11,13H2,1-5H3/b15 -10+,16-12+; ZGIGZINMAOQWLX-NCZFFCEISA-N |
CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C; CC( =O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C; CC(= CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C; CC(=C CCC(=CCCC(=CCOC(=O)C)C)C)C; CC(=O)OCC=C( C)CCC=C(C)CCC=C(C)C |
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate; (2E,6E)-farnesyl acetate |
42743 | Y7S | 7 | C15 H21 N2 O7 P | InChI=1S/C15H21N2O7P/c1-8 -3-10(15(19)20)4-13(8)17- 6-12-11(7-24-25(21,22)23) 5-16-9(2)14(12)18/h4-5,8, 10,17-18H,3,6-7H2,1-2H3,( H,19,20)(H2,21,22,23)/t8- ,10+/m0/s1; LZIGREAGJMTTOE-WCBMZHEXSA-N |
C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O) (O)=O)C(O)=O; C[C@H]1C[C@H](C=C1NCc2c(O) c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(c(c(c n1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O; Cc 1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@ @H]2C)C(=O)O)O; Oc1c(CNC2=CC(CC2C)C(=O)O )c(cnc1C)COP(=O)(O)O |
(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid |
42744 | Y7V ZINC000000407029 |
1 | C6 H4 F I | InChI=1S/C6H4FI/c7-5-2-1- 3-6(8)4-5/h1-4H; VSKSBSORLCDRHS-UHFFFAOYSA-N |
Fc1cccc(I)c1; c1cc(cc(c1)I)F | 1-fluoranyl-3-iodanyl-benzene |
42745 | Y7W CHEMBL4650485 DB17472 |
2 | C22 H21 F4 N5 O3 | InChI=1S/C22H21F4N5O3/c1- 11(22(24,25)26)31-19(27)1 7(20(28)32)18(30-31)13-5- 3-12(4-6-13)10-29-21(33)1 5-9-14(23)7-8-16(15)34-2/ h3-9,11H,10,27H2,1-2H3,(H 2,28,32)(H,29,33)/t11-/m0 /s1; FWZAWAUZXYCBKZ-NSHDSACASA-N |
COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H ](C)C(F)(F)F)c(N)c3C(N)=O; COc1ccc(F)cc1 C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c( N)c3C(N)=O; CC(C(F)(F)F)n1c(c(c(n1)c2ccc (cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N; C[C@ @H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O )c3cc(ccc3OC)F)C(=O)N)N; FC(F)(F)C(C)n1n c(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C (N)=O |
pirtobrutinib; 5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide |
42746 | Y7Y | 1 | C13 H20 N2 O5 S | InChI=1S/C13H20N2O5S/c1-1 9-10(16)6-4-3-5-9-11-8(7- 21-9)15(12(17)14-11)13(18 )20-2/h8-9,11H,3-7H2,1-2H 3,(H,14,17)/t8-,9-,11-/m0 /s1; BNKOHWLXGAGMAQ-QXEWZRGKSA-N |
COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC; COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O )N2)C(=O)OC; COC(=O)CCCC[C@@H]1SC[C@H]2[ C@@H]1NC(=O)N2C(=O)OC; O=C(OC)CCCCC1SCC2 N(C(=O)OC)C(=O)NC12; COC(=O)CCCC[CH]1SC[ CH]2[CH]1NC(=O)N2C(=O)OC |
methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate |
42747 | Y80 CHEMBL3589468 ZINC000013847054 |
1 | C24 H20 N2 O3 | InChI=1S/C24H20N2O3/c1-29 -19-13-11-17(12-14-19)15- 20(18-7-3-2-4-8-18)24(28) 26-16-23(27)25-21-9-5-6-1 0-22(21)26/h2-15H,16H2,1H 3,(H,25,27)/b20-15+; WQITZMVRSQPEBE-HMMYKYKNSA-N |
O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@ H]c4ccc(cc4)OC; COc1ccc(cc1)C=C(C(=O)N2C C(=O)Nc3ccccc23)c4ccccc4; COc1ccc(cc1)\C =C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4; CO c1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c 3cccc4; COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O )N3CC(=O)Nc4c3cccc4 |
4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one |
42748 | Y81 CHEMBL3589485 |
1 | C20 H15 N3 O2 | InChI=1S/C20H15N3O2/c24-1 9-13-23(18-9-5-4-8-17(18) 22-19)20(25)16-10-15(11-2 1-12-16)14-6-2-1-3-7-14/h 1-12H,13H2,(H,22,24); JAGBWIHWQBQGAX-UHFFFAOYSA-N |
O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N 1; c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c 3cccc4; O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3 )c4ccccc4 |
4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one |
42749 | Y82 CHEMBL3679408 ZINC000096169941 |
20 | C17 H20 N4 O | InChI=1S/C17H20N4O/c22-17 -12-2-1-3-13-16(12)14(19- 18-13)6-9-21(17)15-10-20- 7-4-11(15)5-8-20/h1-3,11, 15H,4-10H2,(H,18,19)/t15- /m1/s1; WHLXDRXTKZLGFK-OAHLLOKOSA-N |
O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CC C4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN 5CCC4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[C@@ H]4CN5CCC4CC5; c1cc2c3c(c1)[nH]nc3CCN(C2 =O)C4CN5CCC4CC5 |
5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one |
42750 | Y83 | 1 | C31 H37 N5 O3 S | InChI=1S/C31H37N5O3S/c1-3 1(2,3)39-30(38)36-25(16-2 3-19-33-27-14-8-7-13-26(2 3)27)20-40-21-28(35-24-11 -5-4-6-12-24)29(37)34-18- 22-10-9-15-32-17-22/h4-15 ,17,19,25,28,33,35H,16,18 ,20-21H2,1-3H3,(H,34,37)( H,36,38)/t25-,28+/m0/s1; YCHZAYWZVPKZNW-LBNVMWSVSA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2) CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4; CC(C )(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccc cc2)Cc4c3c(cccc3)nc4; CC(C)(C)OC(=O)N[C@ H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)C c3c[nH]c4ccccc34; CC(C)(C)OC(=O)NC(Cc1c[ nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccc cc4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1cccc c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
42751 | Y84 ZINC000001680348 |
1 | C10 H7 F | InChI=1S/C10H7F/c11-10-7- 3-5-8-4-1-2-6-9(8)10/h1-7 H; CWLKTJOTWITYSI-UHFFFAOYSA-N |
Fc1cccc2ccccc12; c1ccc2c(c1)cccc2F | 1-fluoranylnaphthalene |
42752 | Y87 CHEMBL1876826 ZINC000000402617 |
1 | C6 H4 Br F | InChI=1S/C6H4BrF/c7-5-1-3 -6(8)4-2-5/h1-4H; AITNMTXHTIIIBB-UHFFFAOYSA-N |
c1cc(ccc1F)Br; Fc1ccc(Br)cc1 | 1-bromanyl-4-fluoranyl-benzene |
42753 | Y88 | 1 | C20 H20 F3 N5 O | InChI=1S/C20H20F3N5O/c1-1 4(20(21,22)23)16-4-2-15(3 -5-16)12-19(29)28-10-8-27 (9-11-28)18-7-6-17(13-24) 25-26-18/h2-7,14H,8-12H2, 1H3/t14-/m1/s1; VYMLCXOMLAPNOR-CQSZACIVSA-N |
C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C #N)cc1)C(F)(F)F; O=C(Cc1ccc(cc1)C(C)C(F) (F)F)N1CCN(CC1)c1ccc(C#N)nn1; C[CH](c1cc c(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F) (F)F; C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c 3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC(= O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F |
6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
42754 | Y89 | 1 | C19 H21 Cl N4 O | InChI=1S/C19H21ClN4O/c20- 17-7-8-18(22-21-17)23-9-1 1-24(12-10-23)19(25)13-14 -1-3-15(4-2-14)16-5-6-16/ h1-4,7-8,16H,5-6,9-13H2; OKOBREVQPHXIFW-UHFFFAOYSA-N |
Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4 CC4; c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3) Cl)C4CC4; O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1 )c1ccc(Cl)nn1 |
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one |
42755 | Y8A CHEMBL4758939 |
4 | C20 H19 Cl N2 O | InChI=1S/C20H19ClN2O/c1-1 3-20-17(9-10-22-13)18-11- 16(24-2)7-8-19(18)23(20)1 2-14-3-5-15(21)6-4-14/h3- 8,11H,9-10,12H2,1-2H3; SRMUEFRMPPZYOH-UHFFFAOYSA-N |
COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C ; c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4) Cl; CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc 4)Cl |
9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline |
42756 | Y8C ZINC000116450174 |
1 | C19 H21 Cl N6 O | InChI=1S/C19H21ClN6O/c20- 13-3-1-4-14(9-13)22-10-17 (27)25-15-5-2-8-26(11-15) 19-16-6-7-21-18(16)23-12- 24-19/h1,3-4,6-7,9,12,15, 22H,2,5,8,10-11H2,(H,25,2 7)(H,21,23,24)/t15-/m1/s1; SPSNKQVUYDXOGY-OAHLLOKOSA-N |
c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c 4cc[nH]c4ncn3; Clc1cccc(c1)NCC(=O)NC1CCC N(C1)c1ncnc2[NH]ccc12; Clc1cccc(NCC(=O)N [CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1; Clc1cc cc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc 34)c1; c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c 3c4cc[nH]c4ncn3 |
N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide |
42757 | Y8D ZINC000000407030 |
1 | C6 H4 F I | InChI=1S/C6H4FI/c7-5-1-3- 6(8)4-2-5/h1-4H; KGNQDBQYEBMPFZ-UHFFFAOYSA-N |
Fc1ccc(I)cc1; c1cc(ccc1F)I | 1-fluoranyl-4-iodanyl-benzene |
42758 | Y8G ZINC000002004015 |
1 | C8 H12 S | InChI=1S/C8H12S/c1-2-3-5- 8-6-4-7-9-8/h4,6-7H,2-3,5 H2,1H3; MNDZHERKKXUTOE-UHFFFAOYSA-N |
CCCCc1cccs1; CCCCc1sccc1 | 2-butylthiophene |
42759 | Y8H | 1 | C21 H24 Cl2 N6 O | InChI=1S/C21H24Cl2N6O/c1- 28(21-18-5-6-24-20(18)26- 13-27-21)17-4-2-3-7-29(12 -17)19(30)11-25-16-9-14(2 2)8-15(23)10-16/h5-6,8-10 ,13,17,25H,2-4,7,11-12H2, 1H3,(H,24,26,27)/t17-/m1/ s1; OGVYBLOWEVEGIK-QGZVFWFLSA-N |
CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4 cc(cc(c4)Cl)Cl; CN(c1c2cc[nH]c2ncn1)[C@@ H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl; CN( [CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3 ncnc4[nH]ccc34; CN([C@@H]1CCCCN(C1)C(=O) CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34; O=C (CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncn c2[NH]ccc21 |
2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
42760 | Y8I CHEMBL186858 ZINC000000358476 |
8 | C6 H4 Br2 O | InChI=1S/C6H4Br2O/c7-4-1- 2-6(9)5(8)3-4/h1-3,9H; FAXWFCTVSHEODL-UHFFFAOYSA-N |
c1cc(c(cc1Br)Br)O; Oc1ccc(Br)cc1Br | 2,4-bis(bromanyl)phenol |
42761 | Y8J ZINC000002034874 |
1 | C9 H13 N | InChI=1S/C9H13N/c1-2-3-5- 9-6-4-7-10-8-9/h4,6-8H,2- 3,5H2,1H3; QSNMFWFDOFQASV-UHFFFAOYSA-N |
CCCCc1cccnc1 | 3-butylpyridine |
42762 | Y8L ZINC000095921426 |
1 | C19 H22 N6 O S | InChI=1S/C19H22N6OS/c1-13 -17(27-19(26)24(13)2)16-7 -8-21-18(23-16)22-14-3-5- 15(6-4-14)25-11-9-20-10-1 2-25/h3,5-8,20H,4,9-12H2, 1-2H3/b22-14+; SNCJEJRBHBIGKH-HYARGMPZSA-N |
CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3) N4CCNCC4; O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC 1)=CC2)ncc3)=C(N4C)C; CN1C(=O)SC(=C1C)c2 ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2 |
3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE |
42763 | Y8M ZINC000039290761 |
1 | C15 H17 N | InChI=1S/C15H17N/c16-15-1 1-9-14(10-12-15)8-4-7-13- 5-2-1-3-6-13/h1-3,5-6,9-1 2H,4,7-8,16H2; DKHXRITYSLFMSU-UHFFFAOYSA-N |
c1ccc(cc1)CCCc2ccc(cc2)N; Nc1ccc(CCCc2cc ccc2)cc1 |
4-(3-phenylpropyl)aniline |
42764 | Y8O | 1 | C24 H37 F2 N5 O4 | InChI=1S/C24H37F2N5O4/c1- 23(2,3)17(30-21(34)18(25) 26)22(35)31-11-14-15(24(1 4,4)5)16(31)20(33)29-13(1 0-27)9-12-7-6-8-28-19(12) 32/h10,12-18,27H,6-9,11H2 ,1-5H3,(H,28,32)(H,29,33) (H,30,34)/b27-10-/t12-,13 -,14-,15-,16-,17+/m0/s1; MSAKMAGHNICQTP-NJLGGNEPSA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F )F)C(=O)NC(CC3CCCNC3=O)C=N)C; [H]/N=C\[C @H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]2[C@@H] 3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC (=O)C(F)F; CC(C)(C)[C@H](NC(=O)C(F)F)C(= O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C @@H]3CCCNC3=O)C=N)C2(C)C; CC(C)(C)[CH](N C(=O)C(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N [CH](C[CH]3CCCNC3=O)C=N)C2(C)C; CC1(C)C2 C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C( NC(=O)C(F)F)C(C)(C)C |
(1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
42765 | Y8P | 2 | C16 H25 N2 O7 P | InChI=1S/C16H25N2O7P/c1-9 -3-4-11(16(20)21)5-14(9)1 8-7-13-12(8-25-26(22,23)2 4)6-17-10(2)15(13)19/h6,9 ,11,14,18-19H,3-5,7-8H2,1 -2H3,(H,20,21)(H2,22,23,2 4)/t9-,11?,14+/m0/s1; VMGXIUNFRDERKW-FGBBXPCBSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[ C@@H]2C)C(=O)O)O; C[CH]1CC[CH](C[CH]1NCc 2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c( c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O) O; C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc 2CO[P](O)(O)=O)C(O)=O; Oc1c(CNC2CC(CCC2C )C(=O)O)c(cnc1C)COP(=O)(O)O |
(3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid |
42766 | Y8S | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17+,18-,19-,20- ,23+/m0/s1; ZIWRGXZFSGDQST-REFFYEJJSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C @@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC( C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O) OCC2CC3CC=CC(C3)C2; CC(C)C[C@@H](C(=O)N[ C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC( =O)OC[C@H]2C[C@@H]3CC=C[C@@H](C3)C2 |
(1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42767 | Y8V | 2 | C24 H39 N3 O8 S | InChI=1S/C24H39N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h3-4,14-20,23,30H,5- 13H2,1-2H3,(H,25,28)(H,26 ,29)(H,27,31)(H,32,33,34) /t15-,16+,17+,18-,19-,20- ,23-/m0/s1; ZIWRGXZFSGDQST-UIEASHSYSA-N |
CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C 1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S] (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C @@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)O C[C@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[ C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1) C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O )[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C 2 |
(1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42768 | Y8X | 1 | C15 H13 Cl N2 O | InChI=1S/C15H13ClN2O/c1-9 -4-2-5-10(8-9)14-17-12-7- 3-6-11(16)13(12)15(19)18- 14/h2-8,14,17H,1H3,(H,18, 19)/t14-/m0/s1; OBDBCXGMLSMARG-AWEZNQCLSA-N |
Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl; C c1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2; C c1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1; Cc1ccc c(c1)C2Nc3cccc(c3C(=O)N2)Cl; Cc1cccc(c1) [CH]2NC(=O)c3c(Cl)cccc3N2 |
(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one |
42769 | Y8Y | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17+,18-,19-,20-,23+ /m0/s1; PGYROSRJIVXTOE-REFFYEJJSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)C(O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C @@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H]1C[ C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@ H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O )OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC[ CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH] 3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42770 | Y90 | 1 | C20 H20 F N5 O | InChI=1S/C20H20FN5O/c21-1 8-11-15(14-1-2-14)3-4-16( 18)12-20(27)26-9-7-25(8-1 0-26)19-6-5-17(13-22)23-2 4-19/h3-6,11,14H,1-2,7-10 ,12H2; QDOXEUXHHCGQMM-UHFFFAOYSA-N |
c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4ccc( nn4)C#N; O=C(Cc1ccc(cc1F)C1CC1)N1CCN(CC1 )c1ccc(C#N)nn1; Fc1cc(ccc1CC(=O)N2CCN(CC 2)c3ccc(nn3)C#N)C4CC4 |
6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile |
42771 | Y91 | 2 | C24 H41 N3 O8 S | InChI=1S/C24H41N3O8S/c1-1 4(2)8-19(27-24(31)35-13-1 7-10-15-4-3-5-16(9-15)11- 17)22(29)26-20(23(30)36(3 2,33)34)12-18-6-7-25-21(1 8)28/h14-20,23,30H,3-13H2 ,1-2H3,(H,25,28)(H,26,29) (H,27,31)(H,32,33,34)/t15 -,16+,17+,18-,19-,20-,23- /m0/s1; PGYROSRJIVXTOE-UIEASHSYSA-N |
CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@ @H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[ C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O) N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)N C(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2; CC(C)C C(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(= O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC [CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH ]3CCNC3=O)[CH](O)[S](O)(=O)=O |
(1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
42772 | Y92 | 1 | C19 H20 Cl F N4 O | InChI=1S/C19H20ClFN4O/c20 -17-5-6-18(23-22-17)24-7- 9-25(10-8-24)19(26)12-13- 1-4-15(14-2-3-14)16(21)11 -13/h1,4-6,11,14H,2-3,7-1 0,12H2; GGZFNPBICDFCKG-UHFFFAOYSA-N |
Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C 4CC4; c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn 3)Cl)F)C4CC4; O=C(Cc1ccc(C2CC2)c(F)c1)N1 CCN(CC1)c1ccc(Cl)nn1 |
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one |
42773 | Y93 | 1 | C20 H23 Cl N4 O | InChI=1S/C20H23ClN4O/c1-1 4-13-24(19-9-8-18(21)22-2 3-19)10-11-25(14)20(26)12 -15-2-4-16(5-3-15)17-6-7- 17/h2-5,8-9,14,17H,6-7,10 -13H2,1H3/t14-/m1/s1; FXRACXMJXSMNQI-CQSZACIVSA-N |
O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl )nn1; C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3C C3)c4ccc(Cl)nn4; C[CH]1CN(CCN1C(=O)Cc2cc c(cc2)C3CC3)c4ccc(Cl)nn4; CC1CN(CCN1C(=O )Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl; C[C@@H]1 CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)C l |
1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one |
42774 | Y94 | 1 | C24 H25 N3 O2 | InChI=1S/C24H25N3O2/c1-4- 14-25-24(29)27-19-13-12-1 6(2)22(15-19)23(28)26-17( 3)20-11-7-9-18-8-5-6-10-2 1(18)20/h4-13,15,17H,1,14 H2,2-3H3,(H,26,28)(H2,25, 27,29)/t17-/m1/s1; UPLVMSAQDITPGI-QGZVFWFLSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N C(=O)NCC=C; C[CH](NC(=O)c1cc(NC(=O)NCC=C )ccc1C)c2cccc3ccccc23; Cc1ccc(cc1C(=O)NC (C)c2cccc3c2cccc3)NC(=O)NCC=C; C[C@@H](N C(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc 23; O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cc cc3)=O)NC\C=C |
2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide |
42775 | Y95 CHEMBL5197139 |
1 | C22 H22 N4 O3 | InChI=1S/C22H22N4O3/c1-13 -10-11-16(25-22(29)26-21( 23)28)12-19(13)20(27)24-1 4(2)17-9-5-7-15-6-3-4-8-1 8(15)17/h3-12,14H,1-2H3,( H,24,27)(H4,23,25,26,28,2 9)/t14-/m1/s1; SIBDGNTYRQIIGV-CQSZACIVSA-N |
Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N C(=O)NC(=O)N; C[CH](NC(=O)c1cc(NC(=O)NC( N)=O)ccc1C)c2cccc3ccccc23; C[C@@H](NC(=O )c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23 ; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC( =O)NC(=O)N; O=C(NC(Nc1ccc(c(c1)C(NC(C)c2 cccc3c2cccc3)=O)C)=O)N |
5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
42776 | Y96 | 2 | C21 H20 N2 O2 | InChI=1S/C21H20N2O2/c1-14 -10-11-16(13-22-25)12-20( 14)21(24)23-15(2)18-9-5-7 -17-6-3-4-8-19(17)18/h3-1 3,15,25H,1-2H3,(H,23,24)/ b22-13+/t15-/m1/s1; UTAGJMUNTWRPTE-IKMPRTQCSA-N |
O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cc cc3; C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2c ccc3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3 c2cccc3)C=NO; Cc1ccc(cc1C(=O)N[C@H](C)c2 cccc3c2cccc3)/C=N/O; C[CH](NC(=O)c1cc(cc c1C)C=NO)c2cccc3ccccc23 |
5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide |
42777 | Y97 CHEMBL5183892 |
2 | C28 H34 N4 O2 S | InChI=1S/C28H34N4O2S/c1-1 8-6-7-22(32-24-14-29-15-2 4)13-26(18)28(33)31-19(2) 20-4-3-5-21(12-20)27-9-8- 25(35-27)16-30-23-10-11-3 4-17-23/h3-9,12-13,19,23- 24,29-30,32H,10-11,14-17H 2,1-2H3,(H,31,33)/t19-,23 -/m1/s1; JZRRCGQQCZGHEA-AUSIDOKSSA-N |
C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3 )c4sc(CN[CH]5CCOC5)cc4; Cc1ccc(cc1C(=O)N [C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC 4)NC5CNC5; Cc1ccc(cc1C(=O)NC(C)c2cccc(c2 )c3ccc(s3)CNC4CCOC4)NC5CNC5; C[C@@H](NC( =O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[ C@@H]5CCOC5)cc4 |
5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide |
42778 | Y99 | 1 | C20 H20 F3 N5 O | InChI=1S/C20H20F3N5O/c1-1 4(20(21,22)23)16-4-2-15(3 -5-16)12-19(29)28-10-8-27 (9-11-28)18-7-6-17(13-24) 25-26-18/h2-7,14H,8-12H2, 1H3/t14-/m0/s1; VYMLCXOMLAPNOR-AWEZNQCLSA-N |
O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1 ccc(C#N)nn1; C[CH](c1ccc(CC(=O)N2CCN(CC2 )c3ccc(nn3)C#N)cc1)C(F)(F)F; C[C@@H](c1c cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F )(F)F; C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2 )c3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC (=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F |
6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
42779 | Y9A ZINC000004999773 |
2 | C16 H17 N5 O | InChI=1S/C16H17N5O/c1-12- 5-7-13(8-6-12)11-22-15-4- 2-3-14(9-15)10-17-16-18-2 0-21-19-16/h2-9H,10-11H2, 1H3,(H2,17,18,19,20,21); HREJSYOOKBBZAB-UHFFFAOYSA-N |
Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1; Cc1 ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3 |
~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine |
42780 | Y9B CHEMBL4105330 ZINC000584905754 |
1 | C15 H7 F4 N3 O2 S | InChI=1S/C15H7F4N3O2S/c16 -8-7(6-4-2-1-3-5-6)9(17)1 1(19)12(10(8)18)20-14(23) 13-15(24)22-25-21-13/h1-5 H,(H,20,23)(H,22,24); UCKLLJALHASQDA-UHFFFAOYSA-N |
Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc c3; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c( nsn3)O)F)F |
4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide |
42781 | Y9D | 6 | C36 H45 N7 O3 | InChI=1S/C36H45N7O3/c1-6- 24-19-26-32(33(45-8-3)31( 24)30-23(4)9-10-28-27(30) 20-37-40-28)38-35(46-25-1 1-15-41(5)16-12-25)39-34( 26)42-17-13-36(14-18-42)2 1-43(22-36)29(44)7-2/h6,9 -10,19-20,25H,1,7-8,11-18 ,21-22H2,2-5H3,(H,37,40); CHJQNPXKYWVVNA-UHFFFAOYSA-N |
CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc( n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C) C=C; CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC 4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH ]ncc67 |
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
42782 | Y9E CHEMBL16281 ZINC000001845776 |
1 | C10 H10 O3 | InChI=1S/C10H10O3/c11-9(1 0(12)13)7-6-8-4-2-1-3-5-8 /h1-5H,6-7H2,(H,12,13); PPKAIMDMNWBOKN-UHFFFAOYSA-N |
O=C(O)C(=O)CCc1ccccc1; OC(=O)C(=O)CCc1cc ccc1; c1ccc(cc1)CCC(=O)C(=O)O |
2-oxo-4-phenylbutanoic acid |
42783 | Y9G | 2 | C12 H11 F N2 O5 S | InChI=1S/C12H11FN2O5S/c13 -21(19,20)5-4-14-9-3-1-2- 7-10(9)15-6-8(11(7)16)12( 17)18/h1-3,6,14H,4-5H2,(H ,15,16)(H,17,18); IOSKNPKLXSTGAI-UHFFFAOYSA-N |
OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O ; c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C( =O)O; FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C( =O)O |
8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
42784 | Y9H CHEMBL3546238 ZINC000096923150 |
23 | C17 H19 F N4 | InChI=1S/C17H19FN4/c18-9- 5-13-6-10-21(11-7-13)16-8 -12-22-15-4-2-1-3-14(15)1 9-17(22)20-16/h1-4,8,12-1 3H,5-7,9-11H2; DWSFKWXDRBTTCG-UHFFFAOYSA-N |
FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34; c1cc c2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF; FCCC1C CN(CC1)c1nc2nc3ccccc3n2cc1 |
(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole |
42785 | Y9J | 1 | C23 H34 O5 | InChI=1S/C23H34O5/c1-2-3- 4-7-17(24)9-10-18-19-11-1 5-6-5-8-22(28-14-23(26)27 )20(15)12-16(19)13-21(18) 25/h5-6,8,16-19,21,24-25H ,2-4,7,9-14H2,1H3,(H,26,2 7)/t16-,17-,18+,19-,21+/m 0/s1; PAJMKGZZBBTTOY-ZFORQUDYSA-N |
CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O) O; CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2 Cc3c(C[C@H]12)cccc3OCC(O)=O; CCCCC[C@@H] (CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1 O)OCC(=O)O)O; CCCCC[CH](O)CC[CH]1[CH](O) C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O |
2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid |
42786 | Y9K | 1 | C48 H51 N9 O16 P2 | InChI=1S/C48H51N9O16P2/c1 -24-15-32-33(16-25(24)2)5 7-37(60)18-31(28-13-11-27 (12-14-28)30-10-6-9-29(17 -30)26-7-4-3-5-8-26)48(57 )45(53-47(65)54-46(48)64) 55(32)19-34(58)39(61)35(5 9)20-70-74(66,67)73-75(68 ,69)71-21-36-40(62)41(63) 44(72-36)56-23-52-38-42(4 9)50-22-51-43(38)56/h3-17 ,22-23,31,34-37,39-41,44, 58-63H,18-21H2,1-2H3,(H,6 6,67)(H,68,69)(H2,49,50,5 1)(H,54,64,65)/t31-,34-,3 5+,36+,37+,39-,40+,41+,44 +,48-/m0/s1; KCNKLMOUYDWXNC-ZPVZEHDYSA-N |
Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2 CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n 6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9cccc (c9)c1ccccc1)O; Cc1cc2c(cc1C)N3[C@@H](C[ C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@ H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C @H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O )O)O)c8ccc(cc8)c9cccc(c9)c1ccccc1)O; Cc1 cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O [P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C [CH](O)N7c2cc1C)c8ccc(cc8)c9cccc(c9)c%10 ccccc%10; Cc1cc2N(C[C@H](O)[C@H](O)[C@H] (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H] ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1 C)c8ccc(cc8)c9cccc(c9)c%10ccccc%10; Cc1c c2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3 ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O) COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc 32)C(O)C1O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
42787 | Y9M | 6 | C38 H56 F N5 O7 | InChI=1S/C38H56FN5O7/c1-2 4(27-18-14-11-15-19-27)30 (42-35(48)31(38(6,7)50)43 -33(46)28(39)22-37(3,4)5) 34(47)40-25(2)32(45)41-29 (20-21-51-9)36(49)44(8)23 -26-16-12-10-13-17-26/h10 -19,24-25,28-31,50H,20-23 H2,1-9H3,(H,40,47)(H,41,4 5)(H,42,48)(H,43,46)/t24- ,25+,28-,29-,30-,31+/m0/s 1; OULWYQHHPPQJBM-AZWKTQJSSA-N |
C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C( =O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O )[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F; CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C( =O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O) C(CC(C)(C)C)F; COCC[C@H](NC(=O)[C@@H](C) NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F )CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C( =O)N(C)Cc2ccccc2; CN(Cc1ccccc1)C(=O)C(CC OC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)C C(C)(C)C)C(C)(C)O)C(C)c1ccccc1; COCC[CH] (NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(= O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccc cc1)C(=O)N(C)Cc2ccccc2 |
N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide |
42788 | Y9N | 2 | C38 H40 F2 N6 O5 S | InChI=1S/C38H40F2N6O5S/c1 -24(2)22-46(52(49,50)32-1 1-9-31(51-4)10-12-32)23-3 6(47)35(18-26-16-29(39)20 -30(40)17-26)43-37(48)27- 8-7-25(3)34(19-27)45-38-4 2-15-13-33(44-38)28-6-5-1 4-41-21-28/h5-17,19-21,24 ,35-36,47H,18,22-23H2,1-4 H3,(H,43,48)(H,42,44,45)/ t35-,36+/m0/s1; PNZPHOMXHONUJG-MPQUPPDSSA-N |
COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O) [CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4 nccc(n4)c5cccnc5)c3; Cc1ccc(cc1Nc2nccc(n 2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN( CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc( cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H]( Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc( n4)c5cccnc5)c3; COc1ccc(cc1)S(=O)(=O)N(C C(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc( Nc2nc(ccn2)c2cccnc2)c(C)cc1; Cc1ccc(cc1N c2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc (c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc( cc5)OC)O |
N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
42789 | Y9P CHEMBL4867912 |
2 | C9 H13 Cl N4 O | InChI=1S/C9H13ClN4O/c1-14 -9(15)8(10)7(5-12-14)13-6 -2-3-11-4-6/h5-6,11,13H,2 -4H2,1H3/t6-/m1/s1; VEVITSUXBQZDFS-ZCFIWIBFSA-N |
CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(= C(Cl)C1=O)N[C@@H]2CCNC2; CN1N=CC(=C(Cl)C 1=O)N[CH]2CCNC2; CN1C(=O)C(=C(C=N1)N[C@@ H]2CCNC2)Cl |
4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one |
42790 | Y9Q | 1 | C25 H29 N3 O3 | InChI=1S/C25H29N3O3/c1-19 (2)28(15-9-10-16-31-18-23 (29)30)22-17-26-24(20-11- 5-3-6-12-20)25(27-22)21-1 3-7-4-8-14-21/h3-8,11-14, 17,19H,9-10,15-16,18H2,1- 2H3,(H,29,30); OJQMKCBWYCWFPU-UHFFFAOYSA-N |
CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2) c3ccccc3; CC(C)N(CCCCOCC(O)=O)c1cnc(c2cc ccc2)c(n1)c3ccccc3 |
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid |
42791 | Y9R | 2 | C37 H41 N7 O4 S | InChI=1S/C37H41N7O4S/c1-2 5(2)23-44(49(47,48)31-15- 13-30(38)14-16-31)24-35(4 5)34(20-27-8-5-4-6-9-27)4 1-36(46)28-12-11-26(3)33( 21-28)43-37-40-19-17-32(4 2-37)29-10-7-18-39-22-29/ h4-19,21-22,25,34-35,45H, 20,23-24,38H2,1-3H3,(H,41 ,46)(H,40,42,43)/t34-,35+ /m0/s1; RKIVUCDKNNHGHG-OIDHKYIRSA-N |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@ H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c 5ccc(cc5)N)O; Cc1ccc(cc1Nc2nccc(n2)c3ccc nc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)( =O)c5ccc(cc5)N)O; Nc1ccc(cc1)S(=O)(=O)N( CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc (ccn2)c2cccnc2)c(C)cc1; CC(C)CN(C[C@@H]( O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3ncc c(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2 ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(= O)c5ccc(N)cc5 |
N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide |
42792 | Y9T | 4 | C22 H25 F3 N4 O3 | InChI=1S/C22H25F3N4O3/c1- 20(2,31)8-9-29-12-13-10-1 7(14(21(3,4)32)11-16(13)2 8-29)27-19(30)15-6-5-7-18 (26-15)22(23,24)25/h5-7,1 0-12,31-32H,8-9H2,1-4H3,( H,27,30); NWFPCWIBSBZRGV-UHFFFAOYSA-N |
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F )F)c(cc2n1)C(C)(C)O; FC(F)(F)c1cccc(n1)C (=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O; CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c 3cccc(n3)C(F)(F)F)O |
N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
42793 | Y9W | 21 | C17 H13 N3 O S | InChI=1S/C17H13N3OS/c1-18 -16-9-6-12(11-19-16)4-2-3 -5-17-20-14-8-7-13(21)10- 15(14)22-17/h3,5-11,21H,1 H3,(H,18,19)/b5-3+; SNWJZYJBIVWGKZ-HWKANZROSA-N |
CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2; CNc1 ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2; CNc1cc c(cn1)C#C/C=C/c2nc3ccc(cc3s2)O; CNc1ccc( cn1)C#CC=Cc2nc3ccc(cc3s2)O |
2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol |
42794 | Y9X CHEMBL5270232 |
4 | C27 H30 N6 O2 | InChI=1S/C27H30N6O2/c1-4- 8-19-16-20(22-9-6-7-10-23 (22)26-30-32-33-31-26)17- 24(25(19)35-15-5-2)29-27( 34)28-21-13-11-18(3)12-14 -21/h6-7,9-14,16-17H,4-5, 8,15H2,1-3H3,(H2,28,29,34 )(H,30,31,32,33); UCPMUXOPKQHTIZ-UHFFFAOYSA-N |
CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3c cccc3c4[nH]nnn4; CCCc1cc(cc(c1OCCC)NC(=O )Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4; Cc1ccc (cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c 1nnn[NH]1 |
N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea |
42795 | Y9Y ZINC000000156947 |
4 | C12 H15 N O8 | InChI=1S/C12H15NO8/c14-5- 8-9(15)10(16)11(17)12(21- 8)20-7-3-1-6(2-4-7)13(18) 19/h1-4,8-12,14-17H,5H2/t 8-,9+,10+,11-,12+/m0/s1; IFBHRQDFSNCLOZ-MTVMDMGHSA-N |
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H ]([C@@H]([C@@H](O2)CO)O)O)O; OC[C@@H]1O[ C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[ C@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-])O C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
paranitrophenyl-alpha-L-galactopyranoside; (2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol |
42796 | Y9Z ZINC000098209631 |
1 | C14 H22 N6 O12 P2 | InChI=1S/C14H22N6O12P2/c1 -6(21)16-2-3-29-33(25,26) 32-34(27,28)30-4-7-9(22)1 0(23)13(31-7)20-5-17-8-11 (20)18-14(15)19-12(8)24/h 5,7,9-10,13,22-23H,2-4H2, 1H3,(H,16,21)(H,25,26)(H, 27,28)(H3,15,18,19,24)/t7 -,9-,10-,13-/m1/s1; TYLRZOMDDNITEE-QYVSTXNMSA-N |
CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N; CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O )O; CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC (=Nc23)N; O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC 3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; CC(=O)N CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c 2N=C(NC3=O)N)O)O |
5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine |
42797 | YA1 CHEMBL3264166 ZINC000098209632 |
2 | C31 H52 O3 | InChI=1S/C31H52O3/c1-7-8- 10-24(16-18-30(4,5)34)21( 2)26-14-15-27-25(11-9-17- 31(26,27)6)13-12-23-19-28 (32)22(3)29(33)20-23/h12- 13,21,24,26-29,32-34H,3,7 -11,14-20H2,1-2,4-6H3/b25 -13+/t21-,24-,26-,27+,28- ,29-,31-/m1/s1; RSXHMKSDJHHTDU-PJSVQGINSA-N |
CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C 3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1 CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C H](O)C3; CCCC[C@H](CCC(C)(C)O)[C@@H](C)[ C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H ](C(=C)[C@@H](C3)O)O)C; CCCC[C@H](CCC(C) (C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12 C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
42798 | YA2 CHEMBL3264168 ZINC000098209633 |
1 | C32 H54 O3 | InChI=1S/C32H54O3/c1-7-10 -12-26(21-32(35,8-2)9-3)2 2(4)27-16-17-28-25(13-11- 18-31(27,28)6)15-14-24-19 -29(33)23(5)30(34)20-24/h 14-15,22,26-30,33-35H,5,7 -13,16-21H2,1-4,6H3/b25-1 5+/t22-,26-,27-,28+,29-,3 0-,31-/m1/s1; OILLQCLQUXHGBN-ZVBNMKQKSA-N |
CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC= C3CC(C(=C)C(C3)O)O)C; CCCC[C@H](CC(CC)(C C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/ C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CC CC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@ H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[ C@H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC 2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; C CCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
42799 | YA3 | 1 | C41 H41 Cl N12 O6 S | InChI=1S/C41H41ClN12O6S/c 1-21-22(2)61-41-34(21)36( 24-9-11-25(42)12-10-24)46 -29(37-50-48-23(3)53(37)4 1)17-32(56)45-18-26-20-52 (51-49-26)16-5-4-15-43-33 (57)19-44-28-8-6-7-27-35( 28)40(60)54(39(27)59)30-1 3-14-31(55)47-38(30)58/h6 -12,20,29-30,44H,4-5,13-1 9H2,1-3H3,(H,43,57)(H,45, 56)(H,47,55,58)/t29-,30?/ m0/s1; RXKCXGDDGPGXLS-UFXYQILXSA-N |
Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N Cc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6 =O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C; Cc1sc2 n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CN c5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn 4)N=C(c8ccc(Cl)cc8)c2c1C; Cc8c(C)c7C(c1c cc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cc cc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5 )c6nnc(n6c7s8)C; Cc1c(sc-2c1C(=NC(c3n2c( nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5ccc c6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8 )Cl)C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4c n(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7 =O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C |
2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide |
42800 | YA4 | 1 | C5 H11 O6 P S | InChI=1S/C5H11O6PS/c6-3-1 -10-4(5(3)7)2-11-12(8,9)1 3/h3-7H,1-2H2,(H2,8,9,13) /t3-,4+,5-/m0/s1; HBCHIJUQXWEATM-LMVFSUKVSA-N |
C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)S)O)O ; O[CH]1CO[CH](CO[P](O)(S)=O)[CH]1O; O[C @H]1CO[C@H](CO[P](O)(S)=O)[C@H]1O; C1C(C (C(O1)COP(=O)(O)S)O)O |
[(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid |