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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 27801 |  HWX |
1 | C11 H20 N4 O6 | InChI=1S/C11H20N4O6/c1-6( 10(19)15-21)13-11(20)8(14 -7(2)16)3-4-12-5-9(17)18/ h6,8,12,21H,3-5H2,1-2H3,( H,13,20)(H,14,16)(H,15,19 )(H,17,18)/t6-,8+/m1/s1; SPJUSNPGUPFCMZ-SVRRBLITSA-N |
C[CH](NC(=O)[CH](CCNCC(O)=O)NC(C)=O)C(=O )NO; CC(C(=O)NO)NC(=O)C(CCNCC(=O)O)NC(=O )C; C[C@H](C(=O)NO)NC(=O)[C@H](CCNCC(=O) O)NC(=O)C; C[C@@H](NC(=O)[C@H](CCNCC(O)= O)NC(C)=O)C(=O)NO |
2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid |
| 27802 |  HWY CHEMBL4286215 |
2 | C34 H41 N3 O8 S | InChI=1S/C34H41N3O8S/c1-2 3(2)21-36(46(41,42)28-16- 14-26(43-3)15-17-28)22-31 (38)29(18-24-10-6-4-7-11- 24)35-33(39)44-27-19-30-3 2(20-27)45-34(40)37(30)25 -12-8-5-9-13-25/h4-17,23, 27,29-32,38H,18-22H2,1-3H 3,(H,35,39)/t27-,29+,30+, 31-,32-/m1/s1; MCFYAJCOYWLLEO-YGMVDIOKSA-N |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2) OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC ; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H ](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4 OC(=O)N([C@H]4C3)c5ccccc5; CC(C)CN(C[C@H ]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[ C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5c cc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C )C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[ CH]4OC(=O)N([CH]4C3)c5ccccc5; C(N(CC(C(C c1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3) C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C |
(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 27803 |  HWZ CHEMBL4642741 |
2 | C19 H26 N6 | InChI=1S/C19H26N6/c1-23-1 3-9-15(10-14-23)25(3)19-2 1-17-8-5-4-7-16(17)18(22- 19)24(2)12-6-11-20/h4-5,7 -8,15H,6,9-10,12-14H2,1-3 H3; MSXKDQJJTLQTRK-UHFFFAOYSA-N |
CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N | 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile |
| 27804 |  HX0 CHEMBL1233454 ZINC000008585876 |
1 | C32 H68 N | InChI=1S/C32H68N/c1-5-9-1 3-17-21-25-29-33(30-26-22 -18-14-10-6-2,31-27-23-19 -15-11-7-3)32-28-24-20-16 -12-8-4/h5-32H2,1-4H3/q+1; CHYBTAZWINMGHA-UHFFFAOYSA-N |
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC ; [N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)CCCC CCCC |
N,N,N-trioctyloctan-1-aminium |
| 27805 |  HX1 CHEMBL116157 ZINC000002022964 |
1 | C11 H14 O2 | InChI=1S/C11H14O2/c1-2-3- 4-9-5-7-10(8-6-9)11(12)13 /h5-8H,2-4H2,1H3,(H,12,13 ); JFKUBRAOUZEZSL-UHFFFAOYSA-N |
CCCCc1ccc(cc1)C(O)=O; O=C(O)c1ccc(CCCC)c c1; CCCCc1ccc(cc1)C(=O)O |
4-butylbenzoic acid |
| 27806 |  HX2 ZINC000000388716 |
20 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)3 -4-6(2)8/h5-8H,3-4H2,1-2H 3/t5-,6-/m1/s1; OHMBHFSEKCCCBW-PHDIDXHHSA-N |
C[C@H](CC[C@@H](C)O)O; C[C@@H](O)CC[C@@H ](C)O; OC(C)CCC(O)C; CC(CCC(C)O)O; C[CH] (O)CC[CH](C)O |
(2R,5R)-hexane-2,5-diol |
| 27807 |  HX3 ZINC000000085241 |
2 | C6 H6 Cl2 N2 | InChI=1S/C6H6Cl2N2/c7-5-2 -1-4(10-9)3-6(5)8/h1-3,10 H,9H2; YMJSQPNVQRHZDW-UHFFFAOYSA-N |
NNc1ccc(Cl)c(Cl)c1; c1cc(c(cc1NN)Cl)Cl; c1(Cl)c(Cl)ccc(c1)NN |
(3,4-dichlorophenyl)hydrazine |
| 27808 |  HX4 CHEMBL1650269 ZINC000095093507 |
2 | C9 H9 N3 | InChI=1S/C9H9N3/c10-9-6-8 (11-12-9)7-4-2-1-3-5-7/h1 -6H,(H3,10,11,12); PWSZRRFDVPMZGM-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(n[nH]2)N; Nc1cc([nH]n1)c2 ccccc2; c2cccc(c1nnc(N)c1)c2 |
5-phenyl-1H-pyrazol-3-amine |
| 27809 |  HX5 ZINC000000119524 |
1 | C5 H4 Cl2 N2 S | InChI=1S/C5H4Cl2N2S/c1-10 -5-8-3(6)2-4(7)9-5/h2H,1H 3; FCMLONIWOAGZJX-UHFFFAOYSA-N |
c1c(Cl)nc(nc1Cl)SC; CSc1nc(cc(n1)Cl)Cl; CSc1nc(Cl)cc(Cl)n1 |
4,6-dichloro-2-(methylsulfanyl)pyrimidine |
| 27810 |  HX6 |
1 | C14 H14 N2 O4 S | InChI=1S/C14H14N2O4S/c15- 21(19,20)13-7-3-11(4-8-13 )9-10-1-5-12(6-2-10)14(17 )16-18/h1-8,18H,9H2,(H,16 ,17)(H2,15,19,20); ZYVHYCNSGQRCBB-UHFFFAOYSA-N |
c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)C(=O)NO; N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)cc1 |
N-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide |
| 27811 |  HX7 CHEMBL494504 ZINC000034001043 |
4 | C22 H30 Cl2 N2 O4 S | InChI=1S/C22H30Cl2N2O4S/c 1-3-4-12-26(13-11-17-5-10 -21(23)22(24)14-17)15-19( 27)16-30-20-8-6-18(7-9-20 )25-31(2,28)29/h5-10,14,1 9,25,27H,3-4,11-13,15-16H 2,1-2H3/t19-/m0/s1; NHYMWKHINJIWJL-IBGZPJMESA-N |
CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc (cc2)NS(=O)(=O)C)O; CS(=O)(=O)Nc1ccc(cc1 )OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2; CCCCN (CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O )(=O)C)O; CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH] (O)COc2ccc(N[S](C)(=O)=O)cc2; CCCCN(CCc1 ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)( =O)=O)cc2 |
N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide |
| 27812 |  HX8 CHEMBL224318 ZINC000000158246 |
4 | C12 H10 O2 | InChI=1S/C12H10O2/c13-10- 6-8-12(9-7-10)14-11-4-2-1 -3-5-11/h1-9,13H; ZSBDGXGICLIJGD-UHFFFAOYSA-N |
Oc1ccc(Oc2ccccc2)cc1; c1ccc(cc1)Oc2ccc(c c2)O; c2cccc(Oc1ccc(cc1)O)c2 |
4-phenoxyphenol |
| 27813 |  HX9 |
1 | C14 H24 N4 O7 | InChI=1S/C14H24N4O7/c1-7( 12(21)18-25)15-13(22)10(1 6-8(2)19)5-4-6-11(14(23)2 4)17-9(3)20/h7,10-11,25H, 4-6H2,1-3H3,(H,15,22)(H,1 6,19)(H,17,20)(H,18,21)(H ,23,24)/t7-,10+,11-/m1/s1; OVQLZBDGLZLNSO-PPKCKEKNSA-N |
CC(C(=O)NO)NC(=O)C(CCCC(C(=O)O)NC(=O)C)N C(=O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCC[C @H](C(=O)O)NC(=O)C)NC(=O)C; C[CH](NC(=O) [CH](CCC[CH](NC(C)=O)C(O)=O)NC(C)=O)C(=O )NO; C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(C) =O)C(O)=O)NC(C)=O)C(=O)NO |
(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid |
| 27814 |  HXA CHEMBL367149 DB03756 ZINC000004474564 |
21 | C22 H32 O2 | InChI=1S/C22H32O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21-22 (23)24/h3-4,6-7,9-10,12-1 3,15-16,18-19H,2,5,8,11,1 4,17,20-21H2,1H3,(H,23,24 )/b4-3-,7-6-,10-9-,13-12- ,16-15-,19-18-; MBMBGCFOFBJSGT-KUBAVDMBSA-N |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC (=O)O; CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O ; CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C CC(O)=O; CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O )O; O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C /C\C=C/CC |
DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID |
| 27815 |  HXB ZINC000058650421 |
1 | C11 H19 N2 O14 P3 | InChI=1S/C11H19N2O14P3/c1 -6-4-13(10(16)12-9(6)15)8 -3-7(14)11(2,25-8)5-24-29 (20,21)27-30(22,23)26-28( 17,18)19/h4,7-8,14H,3,5H2 ,1-2H3,(H,20,21)(H,22,23) (H,12,15,16)(H2,17,18,19) /t7-,8+,11+/m0/s1; IUVOCYKHODEDJI-VAOFZXAKSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O )OP(=O)(O)OP(=O)(O)O)O; O=P(O)(O)OP(=O)( O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C) CC2O)C; CC1=CN([CH]2C[CH](O)[C](C)(CO[P] (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N C1=O; CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[ P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O )NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]( [C@@](O2)(C)CO[P@](=O)(O)O[P@@](=O)(O)OP (=O)(O)O)O |
4'-methylthymidine 5'-(tetrahydrogen triphosphate) |
| 27816 |  HXC DB02563 ZINC000008551760 |
65 | C27 H46 N7 O17 P3 S | InChI=1S/C27H46N7O17P3S/c 1-4-5-6-7-18(36)55-11-10- 29-17(35)8-9-30-25(39)22( 38)27(2,3)13-48-54(45,46) 51-53(43,44)47-12-16-21(5 0-52(40,41)42)20(37)26(49 -16)34-15-33-19-23(28)31- 14-32-24(19)34/h14-16,20- 22,26,37-38H,4-13H2,1-3H3 ,(H,29,35)(H,30,39)(H,43, 44)(H,45,46)(H2,28,31,32) (H2,40,41,42)/t16-,20-,21 -,22+,26-/m1/s1; OEXFMSFODMQEPE-HDRQGHTBSA-N |
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C )CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(= O)(O)O)O; CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@ H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[ C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O) n2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C (O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cn c1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCC; CCC CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO [P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O )[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCC CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O) (O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N) O)OP(=O)(O)O)O |
HEXANOYL-COENZYME A |
| 27817 |  HXD CHEMBL1233457 DB07930 ZINC000016051927 |
4 | C12 H24 O3 | InChI=1S/C12H24O3/c1-2-3- 4-5-6-7-8-9-11(13)10-12(1 4)15/h11,13H,2-10H2,1H3,( H,14,15)/t11-/m1/s1; MUCMKTPAZLSKTL-LLVKDONJSA-N |
CCCCCCCCCC(CC(=O)O)O; CCCCCCCCC[CH](O)CC (O)=O; CCCCCCCCC[C@H](CC(=O)O)O; O=C(O)C C(O)CCCCCCCCC; CCCCCCCCC[C@@H](O)CC(O)=O |
(3R)-3-HYDROXYDODECANOIC ACID; 3-OH-DODECANOATE |
| 27818 |  HXE CHEMBL4637123 |
2 | C18 H26 N6 S | InChI=1S/C18H26N6S/c1-4-2 4-11-6-14(7-12-24)23(3)18 -20-15-8-13-25-16(15)17(2 1-18)22(2)10-5-9-19/h8,13 -14H,4-7,10-12H2,1-3H3; MLPWBUBDJOKZOR-UHFFFAOYSA-N |
CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N | 3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile |
| 27819 |  HXF |
1 | C18 H26 N4 O6 | InChI=1S/C18H26N4O6/c1-12 (17(26)21-28)19-18(27)15( 20-13(2)23)8-9-22(11-16(2 4)25)10-14-6-4-3-5-7-14/h 3-7,12,15,28H,8-11H2,1-2H 3,(H,19,27)(H,20,23)(H,21 ,26)(H,24,25)/t12-,15+/m1 /s1; MXYZTMJAXMEASS-DOMZBBRYSA-N |
C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)N C(C)=O)C(=O)NO; C[C@@H](NC(=O)[C@H](CCN( CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO; CC(C( =O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(= O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1c cccc1)CC(=O)O)NC(=O)C |
2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid |
| 27820 |  HXG ZINC000013543441 |
109 | C20 H41 N O8 P | InChI=1S/C20H40NO8P/c1-6- 8-10-12-19(22)26-16-18(29 -20(23)13-11-9-7-2)17-28- 30(24,25)27-15-14-21(3,4) 5/h18H,6-17H2,1-5H3/p+1/t 18-/m1/s1; DVZARZBAWHITHR-GOSISDBHSA-O |
O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C )C)O)CCCCC; CCCCCC(=O)OC[CH](CO[P](O)(=O )OCC[N+](C)(C)C)OC(=O)CCCCC; CCCCCC(=O)O CC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC; CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)( C)C)OC(=O)CCCCC; CCCCCC(=O)OC[C@H](CO[P] (O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC |
1,2-dihexanoyl-sn-glycero-3-phosphocholine; (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide |
| 27821 |  HXH ZINC000035875932 |
1 | C19 H21 N O4 | InChI=1S/C19H21NO4/c21-17 -11-10-16(18(22)19(17)23) 20-12-13-6-8-15(9-7-13)24 -14-4-2-1-3-5-14/h1-11,16 -23H,12H2/t16-,17-,18+,19 +/m1/s1; YNNCSTZOAWTUPJ-YRXWBPOGSA-N |
O[C@@H]1C=C[C@@H](NCc2ccc(Oc3ccccc3)cc2) [C@H](O)[C@H]1O; c1ccc(cc1)Oc2ccc(cc2)CN C3C=CC(C(C3O)O)O; c1ccc(cc1)Oc2ccc(cc2)C N[C@@H]3C=C[C@H]([C@@H]([C@H]3O)O)O; O[C H]1C=C[CH](NCc2ccc(Oc3ccccc3)cc2)[CH](O) [CH]1O; OC3C(NCc2ccc(Oc1ccccc1)cc2)C=CC( O)C3O |
(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol |
| 27822 |  HXI CHEMBL5427778 |
1 | C25 H26 F6 O3 | InChI=1S/C25H26F6O3/c1-16 (10-11-20-14-21(32)15-22( 33)17(20)2)19-9-6-8-18(13 -19)7-4-3-5-12-23(34,24(2 6,27)28)25(29,30)31/h6,8- 11,13,21-22,32-34H,2,4,7, 12,14-15H2,1H3/b16-10+,20 -11-/t21-,22+/m1/s1; YPFOJCHONFJOGI-SGTALLODSA-N |
CC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CC C(C(F)(F)F)(C(F)(F)F)O; C/C(=C\C=C/1\C[C @H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCC#CCC( C(F)(F)F)(C(F)(F)F)O; CC(=C\C=C1\C[C@@H] (O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F) (F)F)C(F)(F)F)c2; CC(=CC=C1C[CH](O)C[CH] (O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)( F)F)c2 |
(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol |
| 27823 |  HXJ ZINC000029413036 |
15 | C21 H44 N2 O6 P | InChI=1S/C21H43N2O6P/c1-6 -8-10-11-13-14-20(24)19(2 2-21(25)15-12-9-7-2)18-29 -30(26,27)28-17-16-23(3,4 )5/h13-14,19-20,24H,6-12, 15-18H2,1-5H3,(H-,22,25,2 6,27)/p+1/b14-13+/t19-,20 +/m0/s1; XVUOEYGVFVFEDQ-FGXJKGHSSA-O |
CCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+]( C)(C)C)NC(=O)CCCCC)O; CCCCCC=C[CH](O)[CH ](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC ; O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OC C[N+](C)(C)C)O; CCCCCC=CC(C(COP(=O)(O)OC C[N+](C)(C)C)NC(=O)CCCCC)O; CCCCC/C=C/[C @@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C) NC(=O)CCCCC |
2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
| 27824 |  HXK ZINC000584905774 |
4 | C22 H28 O4 S | InChI=1S/C22H28O4S/c1-2-3 -4-5-6-9-12-26-19-14-17(1 3-18(23)15-19)16-27-21-11 -8-7-10-20(21)22(24)25/h7 -8,10-11,13-15,23H,2-6,9, 12,16H2,1H3,(H,24,25); VWFBKLSSSBBNHA-UHFFFAOYSA-N |
CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1; O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1; CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O |
2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid; BPH-1182 |
| 27825 |  HXL CHEMBL1233459 ZINC000005974170 |
0 | C21 H18 N6 O | InChI=1S/C21H18N6O/c22-19 (23)12-1-6-15(7-2-12)28-1 6-8-3-13(4-9-16)21-26-17- 10-5-14(20(24)25)11-18(17 )27-21/h1-11H,(H3,22,23)( H3,24,25)(H,26,27); CYEDCBBFAKUDNG-UHFFFAOYSA-N |
NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3 )C(N)=N)cc1; [N@H]=C(N)c4ccc(Oc3ccc(c2nc 1cc(ccc1n2)C(=[N@H])N)cc3)cc4; [H]N=C(c1 ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(= N[H])N)N; [H]/N=C(/c1ccc(cc1)Oc2ccc(cc2) c3[nH]c4ccc(cc4n3)/C(=N/[H])/N)\N |
2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-6-CARBOXIMIDAMIDE; 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE |
| 27826 |  HXM CHEMBL524012 ZINC000040953446 |
4 | C21 H28 Cl2 N2 O4 S | InChI=1S/C21H28Cl2N2O4S/c 1-15(2)25(11-10-16-4-9-20 (22)21(23)12-16)13-18(26) 14-29-19-7-5-17(6-8-19)24 -30(3,27)28/h4-9,12,15,18 ,24,26H,10-11,13-14H2,1-3 H3/t18-/m0/s1; WOHKJBQMRNLVHV-SFHVURJKSA-N |
CC(C)N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2 )NS(=O)(=O)C)O; CC(C)N(CCc1ccc(c(c1)Cl)C l)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O; CC( C)N(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N [S](C)(=O)=O)cc2; CC(C)N(CCc1ccc(Cl)c(Cl )c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2; C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2 cc(c(cc2)Cl)Cl)C |
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide |
| 27827 |  HXN CHEMBL4636212 |
1 | C18 H25 Br N6 | InChI=1S/C18H25BrN6/c1-23 (2)10-6-12-25(4)18-21-16- 8-7-14(19)13-15(16)17(22- 18)24(3)11-5-9-20/h7-8,13 H,5-6,10-12H2,1-4H3; YQHWFKUKSRPCIG-UHFFFAOYSA-N |
CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC# N; CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC# N)Br |
3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile |
| 27828 |  HXO |
1 | C14 H20 N4 O6 S | InChI=1S/C14H20N4O6S/c1-8 (13(20)18-22)16-14(21)12( 17-9(2)19)7-10-3-5-11(6-4 -10)25(15,23)24/h3-6,8,12 ,22H,7H2,1-2H3,(H,16,21)( H,17,19)(H,18,20)(H2,15,2 3,24)/t8-,12+/m1/s1; XXSSAAVFRHGJCH-PELKAZGASA-N |
C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O )=O)NC(C)=O)C(=O)NO; C[CH](NC(=O)[CH](Cc 1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO; C [C@H](C(=O)NO)NC(=O)[C@H](Cc1ccc(cc1)S(= O)(=O)N)NC(=O)C; CC(C(=O)NO)NC(=O)C(Cc1c cc(cc1)S(=O)(=O)N)NC(=O)C |
(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide |
| 27829 |  HXP DB01644 ZINC000031977026 |
1 | C16 H14 O5 | InChI=1S/C16H14O5/c17-9-1 -3-12-11(5-6-16(19)20)13- 4-2-10(18)8-15(13)21-14(1 2)7-9/h1-4,7-8,11,17-18H, 5-6H2,(H,19,20); PFQGLFBMMPZYEU-UHFFFAOYSA-N |
c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O; OC(= O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13; O=C(O )CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3; OC(=O)C C[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13 |
3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID |
| 27830 |  HXQ CHEMBL4647034 |
1 | C24 H36 N8 O2 S | InChI=1S/C24H36N8O2S/c1-8 -30(5)23-20-15-19(35(33,3 4)28-22-16(2)27-32(7)17(2 2)3)9-10-21(20)25-24(26-2 3)31(6)18-11-13-29(4)14-1 2-18/h9-10,15,18,28H,8,11 -14H2,1-7H3; FKMXYCIDOKESEP-UHFFFAOYSA-N |
CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C )nn(C)c3C)N(C)C4CCN(C)CC4; CCN(C)c1c2cc( ccc2nc(n1)N(C)C3CCN(CC3)C)S(=O)(=O)Nc4c( nn(c4C)C)C |
4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide |
| 27831 |  HXR |
1 | C14 H14 N2 O4 S | InChI=1S/C14H14N2O4S/c15- 21(19,20)13-7-5-12(6-8-13 )11-3-1-10(2-4-11)9-14(17 )16-18/h1-8,18H,9H2,(H,16 ,17)(H2,15,19,20); PHUYCWVFVRSGMR-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)NO)c2ccc(cc2)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2 |
N-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide |
| 27832 |  HXS CHEMBL9225 DB07931 ZINC000000056547 |
2 | C18 H22 O2 | InChI=1S/C18H22O2/c1-3-17 (13-5-9-15(19)10-6-13)18( 4-2)14-7-11-16(20)12-8-14 /h5-12,17-20H,3-4H2,1-2H3 /t17-,18+; PBBGSZCBWVPOOL-HDICACEKSA-N |
CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2) O; Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC; CCC (c1ccc(cc1)O)C(CC)c2ccc(cc2)O; CC[C@H]([ C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2; CC[CH]( [CH](CC)c1ccc(O)cc1)c2ccc(O)cc2 |
4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol |
| 27833 |  HXT ZINC000006116374 |
4 | C8 H8 O2 | InChI=1S/C8H8O2/c9-6-8(10 )7-4-2-1-3-5-7/h1-5,9H,6H 2; ZWVHTXAYIKBMEE-UHFFFAOYSA-N |
O=C(c1ccccc1)CO; c1ccc(cc1)C(=O)CO; OCC( =O)c1ccccc1 |
2-hydroxy-1-phenylethanone; 2-Hydroxyacetophenone |
| 27834 |  HXV |
1 | C19 H26 N8 O2 | InChI=1S/C19H26N8O2/c1-2- 14-17(18(20)23-19(21)22-1 4)29-12-6-5-11-28-15-8-4- 3-7-13(15)9-10-16-24-26-2 7-25-16/h3-4,7-8H,2,5-6,9 -12H2,1H3,(H4,20,21,22,23 )(H,24,25,26,27); OUJSJGDTRMGLDA-UHFFFAOYSA-N |
CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH] nnn3; CCc1nc(N)nc(N)c1OCCCCOc1ccccc1CCc1 nnn[NH]1; CCc1nc(N)nc(N)c1OCCCCOc2ccccc2 CCc3[nH]nnn3 |
6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine |
| 27835 |  HXW |
1 | C19 H24 N6 S | InChI=1S/C19H24N6S/c1-23- 11-6-14(7-12-23)24(2)19-2 1-16-8-13-26-17(16)18(22- 19)25-10-3-4-15(25)5-9-20 /h3,8,10,13-15H,4-7,11-12 H2,1-2H3/t15-/m0/s1; ZMXVLDNFPUUWQK-HNNXBMFYSA-N |
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC #N; CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC [CH]4CC#N; CN1CCC(CC1)N(C)c2nc3ccsc3c(n2 )N4C=CC[C@H]4CC#N |
2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile |
| 27836 |  HXX CHEMBL1233461 ZINC000002026917 |
5 | C7 H4 Cl2 O3 | InChI=1S/C7H4Cl2O3/c8-3-1 -2-4(9)6(10)5(3)7(11)12/h 1-2,10H,(H,11,12); FKIKPQHMWFZFEB-UHFFFAOYSA-N |
OC(=O)c1c(Cl)ccc(Cl)c1O; c1cc(c(c(c1Cl)C (=O)O)O)Cl; Clc1ccc(Cl)c(C(=O)O)c1O |
3,6-dichloro-2-hydroxybenzoic acid; 3,6 dichlorosalicylic acid |
| 27837 |  HXY CHEMBL3414691 ZINC000010495249 |
1 | C11 H14 Br N | InChI=1S/C11H14BrN/c12-11 -5-3-10(4-6-11)9-13-7-1-2 -8-13/h3-6H,1-2,7-9H2; UKJIGXJYXLVARZ-UHFFFAOYSA-N |
c1cc(ccc1CN2CCCC2)Br; Brc1ccc(cc1)CN2CCC C2; Brc1ccc(CN2CCCC2)cc1 |
1-(4-bromobenzyl)pyrrolidine |
| 27838 |  HXZ ZINC000058632591 |
1 | C12 H21 N2 O14 P3 | InChI=1S/C12H21N2O14P3/c1 -3-12(6-25-30(21,22)28-31 (23,24)27-29(18,19)20)8(1 5)4-9(26-12)14-5-7(2)10(1 6)13-11(14)17/h5,8-9,15H, 3-4,6H2,1-2H3,(H,21,22)(H ,23,24)(H,13,16,17)(H2,18 ,19,20)/t8-,9+,12+/m0/s1; RICQFQMPHJAPNN-YGOYTEALSA-N |
CCC1(C(CC(O1)N2C=C(C(=O)NC2=O)C)O)COP(=O )(O)OP(=O)(O)OP(=O)(O)O; CC[C@]1(CO[P](O )(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H](C[C@ @H]1O)N2C=C(C)C(=O)NC2=O; CC[C@]1([C@H]( C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO[P@](= O)(O)O[P@@](=O)(O)OP(=O)(O)O; CC[C]1(CO[ P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH](C [CH]1O)N2C=C(C)C(=O)NC2=O; O=P(O)(O)OP(= O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1 )C)CC2O)CC |
4'-ethylthymidine 5'-(tetrahydrogen triphosphate) |
| 27839 |  HY0 ZINC000043860491 |
13 | C20 H37 N3 O13 | InChI=1S/C20H37N3O13/c1-2 3-7-2-5(21)9(26)15(10(7)2 7)33-19-17-16(11(28)8(4-2 5)32-19)35-20(36-17)18(31 )13(30)12(29)14(34-20)6(2 2)3-24/h5-19,23-31H,2-4,2 1-22H2,1H3/t5-,6+,7+,8-,9 +,10-,11+,12-,13+,14-,15- ,16+,17+,18-,19+,20-/m1/s 1; GRRNUXAQVGOGFE-XFOBNZBXSA-N |
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3 )C(C(C(C(O4)C(CO)N)O)O)O)O)N; CN[C@H]1C[ C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H] 3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C @@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O )O)O)N; O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO) C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO; CN[CH] 1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH] (O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH ](O)[CH]4O)O[CH]23)[CH]1O; CN[C@H]1C[C@@ H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C @H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO) [C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1 O |
HYGROMYCIN B VARIANT; (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S) -1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5', 7-tetrol |
| 27840 |  HY1 CHEMBL1233464 DB02178 ZINC000000895323 |
31 | C8 H8 O | InChI=1S/C8H8O/c9-7-6-8-4 -2-1-3-5-8/h1-5,7H,6H2; DTUQWGWMVIHBKE-UHFFFAOYSA-N |
O=CCc1ccccc1; c1ccc(cc1)CC=O | PHENYLACETALDEHYDE |
| 27841 |  HY2 ZINC000058632593 |
0 | C34 H39 N5 O5 | InChI=1S/C34H39N5O5/c1-43 -29-20-27-28(35-22-24-8-4 -12-38(24)34(27)42)21-30( 29)44-19-5-11-36-13-15-37 (16-14-36)17-18-39-32(40) 25-9-2-6-23-7-3-10-26(31( 23)25)33(39)41/h2-3,6-7,9 -10,20-21,24,35H,4-5,8,11 -19,22H2,1H3/t24-/m0/s1; XTTOPRBRXFADJO-DEOSSOPVSA-N |
COc1cc2c(cc1OCCCN3CCN(CC3)CCN4C(=O)c5ccc c6c5c(ccc6)C4=O)NCC7CCCN7C2=O; COc1cc2C( =O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C (=O)c6cccc7cccc(C5=O)c67; O=C6N7C(CNc5cc (OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O )CC4)c(OC)cc56)CCC7; COc1cc2C(=O)N3CCC[C H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7 cccc(C5=O)c67; COc1cc2c(cc1OCCCN3CCN(CC3 )CCN4C(=O)c5cccc6c5c(ccc6)C4=O)NC[C@@H]7 CCCN7C2=O |
2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione |
| 27842 |  HY3 CHEMBL1233466 ZINC000004096639 |
4 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-3-1-2 -6-4(3)5(8)9/h3-4,6-7H,1- 2H2,(H,8,9)/t3-,4-/m0/s1; BJBUEDPLEOHJGE-IMJSIDKUSA-N |
C1CNC(C1O)C(=O)O; O[CH]1CCN[CH]1C(O)=O; O[C@H]1CCN[C@@H]1C(O)=O; O=C(O)C1NCCC1O; C1CN[C@@H]([C@H]1O)C(=O)O |
3-HYDROXYPROLINE; (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid |
| 27843 |  HY4 ZINC000098209013 |
1 | C14 H31 O5 P | InChI=1S/C14H31O5P/c1-4-7 -9-17-12-14(18-10-8-5-2)1 3-19-20(15,16)11-6-3/h14H ,4-13H2,1-3H3,(H,15,16)/t 14-/m1/s1; WAMWNDWVNQLPHK-CQSZACIVSA-N |
CCCCOC[C@H](COP(=O)(CCC)O)OCCCC; CCCCOC[ C@H](CO[P](O)(=O)CCC)OCCCC; O=P(OCC(OCCC C)COCCCC)(O)CCC; CCCCOC[CH](CO[P](O)(=O) CCC)OCCCC; CCCCOCC(COP(=O)(CCC)O)OCCCC |
(2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate |
| 27844 |  HY5 |
2 | C36 H57 N O10 | InChI=1S/C36H57NO10/c1-8- 35(4,5)45-17-25-29(40)30( 41)31(42)34(46-25)47-32-2 7-23(18(2)15-37-33(43)20- 9-10-20)13-26(38)36(27,6) 14-24-21(16-44-7)11-12-22 (24)19(3)28(32)39/h8,14,1 8-22,25-26,28-32,34,38-42 H,1,9-13,15-17H2,2-7H3,(H ,37,43)/b24-14-/t18-,19-, 21-,22+,25-,26+,28-,29-,3 0+,31-,32-,34-,36+/m1/s1; JBRXTTSSZMLHDF-CZMZLNQESA-N |
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@ H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([ C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O) [C@H](C)CNC(=O)C5CC5)O)C)COC; COC[C@H]1C C[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O [C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H ]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H]( C)CNC(=O)C5CC5; COC[CH]1CC[CH]2[CH](C)[C H](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH]( O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C1 2)[CH](C)CNC(=O)C5CC5; CC1C2CCC(C2=CC3(C (CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C) O)O)O)C(C)CNC(=O)C5CC5)O)C)COC |
FC-NCPC |
| 27845 |  HY6 |
1 | C10 H13 N3 O5 S | InChI=1S/C10H13N3O5S/c11- 19(17,18)8-3-1-7(2-4-8)5- 9(14)12-6-10(15)13-16/h1- 4,16H,5-6H2,(H,12,14)(H,1 3,15)(H2,11,17,18); GWOXOVVAPORITL-UHFFFAOYSA-N |
c1cc(ccc1CC(=O)NCC(=O)NO)S(=O)(=O)N; N[S ](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1 |
N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide |
| 27846 |  HY7 CHEMBL2035633 ZINC000084708263 |
1 | C16 H17 Br N4 O2 | InChI=1S/C16H17BrN4O2/c1- 20-4-6-21(7-5-20)9-13-18- 14-11-8-10(17)2-3-12(11)2 3-15(14)16(22)19-13/h2-3, 8H,4-7,9H2,1H3,(H,18,19,2 2); OOINHKLROPYETD-UHFFFAOYSA-N |
CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O) N2; Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2 )cc4; CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O )N2)Br |
8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE |
| 27847 |  HY8 |
4 | C27 H38 N12 O9 | InChI=1S/C27H38N12O9/c28- 12(27(45)46)2-5-37(6-13-1 7(41)19(43)25(47-13)38-10 -35-15-21(29)31-8-33-23(1 5)38)4-1-3-30-22-16-24(34 -9-32-22)39(11-36-16)26-2 0(44)18(42)14(7-40)48-26/ h8-14,17-20,25-26,40-44H, 1-7,28H2,(H,45,46)(H2,29, 31,33)(H,30,32,34)/t12-,1 3-,14-,17+,18+,19+,20+,25 +,26-/m0/s1; BNMNWGQODJWABC-JIDNCIPASA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @@H](O3)CN(CCCNc4c5c(ncn4)n(cn5)[C@@H]6[ C@@H]([C@@H]([C@@H](O6)CO)O)O)CC[C@@H](C (=O)O)N)O)O)N; N[C@@H](CCN(CCCNc1ncnc2n( cnc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O) C[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c( N)ncnc56)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C (C(O3)CN(CCCNc4c5c(ncn4)n(cn5)C6C(C(C(O6 )CO)O)O)CCC(C(=O)O)N)O)O)N; N[CH](CCN(CC CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[C H]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N )ncnc56)C(O)=O |
(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid |
| 27848 |  HY9 |
1 | C17 H30 N4 O6 | InChI=1S/C17H30N4O6/c1-11 (16(25)20-27)18-17(26)14( 19-12(2)22)7-8-21(10-15(2 3)24)9-13-5-3-4-6-13/h11, 13-14,27H,3-10H2,1-2H3,(H ,18,26)(H,19,22)(H,20,25) (H,23,24)/t11-,14+/m1/s1; CZUXSTKXXAXBTE-RISCZKNCSA-N |
CC(C(=O)NO)NC(=O)C(CCN(CC1CCCC1)CC(=O)O) NC(=O)C; C[C@H](C(=O)NO)NC(=O)[C@H](CCN( CC1CCCC1)CC(=O)O)NC(=O)C; C[C@@H](NC(=O) [C@H](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O) NO; C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)= O)NC(C)=O)C(=O)NO |
2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid |
| 27849 |  HYA |
2 | C4 H9 N O5 | InChI=1S/C4H9NO5/c6-1-2(7 )3(8)4(9)5-10/h2-3,6-8,10 H,1H2,(H,5,9)/t2-,3+/m1/s 1; SJYJPXDRLWCEKB-GBXIJSLDSA-N |
OC[CH](O)[CH](O)C(O)=NO; OC[C@@H](O)[C@H ](O)\C(O)=N\O; C(C(C(C(=NO)O)O)O)O; N(/O )=C(/O)C(O)C(O)CO; C([C@H]([C@@H](/C(=N/ O)/O)O)O)O |
2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID |
| 27850 |  HYB ZINC000058632598 |
1 | C32 H42 N2 O5 S | InChI=1S/C32H42N2O5S/c1-2 2(2)29(31(37)33-27(20-35) 18-23-12-7-6-8-13-23)34-3 0(36)26(21-40(38,39)32(3, 4)5)19-25-16-11-15-24-14- 9-10-17-28(24)25/h6-17,22 ,26-27,29,35H,18-21H2,1-5 H3,(H,33,37)(H,34,36)/t26 -,27+,29+/m1/s1; DRAZKRRTKFXIQX-XQFUHLNNSA-N |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC (=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C) (C)C; CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc 12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc 3ccccc3; CC(C)[C@H](NC(=O)[C@H](Cc1cccc2 ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H] (CO)Cc3ccccc3; O=S(=O)(C(C)(C)C)CC(C(=O) NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc 2ccc3; CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O )C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C |
[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL |
| 27851 |  HYC CHEMBL371948 DB02323 ZINC000024617412 |
1 | C37 H51 N5 O7 | InChI=1S/C37H51N5O7/c1-37 -15-14-25-24-13-11-23(43) 16-21(24)10-12-26(25)27(3 7)17-22(33(37)47)8-6-4-2- 3-5-7-9-29(44)48-18-28-31 (45)32(46)36(49-28)42-20- 41-30-34(38)39-19-40-35(3 0)42/h11,13,16,19-20,22,2 5-28,31-33,36,43,45-47H,2 -10,12,14-15,17-18H2,1H3, (H2,38,39,40)/t22-,25+,26 +,27-,28+,31+,32+,33-,36+ ,37-/m0/s1; CKSDYJASHNGOOS-KTXOUVACSA-N |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1 C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]5[ C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O) O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34) [C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H ]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@ H]2O; O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3 O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C 6O; C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH ]1C[CH](CCCCCCCCC(=O)OC[CH]5O[CH]([CH](O )[CH]5O)n6cnc7c(N)ncnc67)[CH]2O; CC12CCC 3c4ccc(cc4CCC3C1CC(C2O)CCCCCCCCC(=O)OCC5 C(C(C(O5)n6cnc7c6ncnc7N)O)O)O |
O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE; EM-1745 |
| 27852 |  HYD DB14522 |
0 | H O | InChI=1/H2O/h1H2/p-1/fHO/ h1h/q-1; XLYOFNOQVPJJNP-GDBKARAACO |
[OH-] | HYDROXY GROUP |
| 27853 |  HYE ZINC000058638755 |
6 | C15 H23 N O5 | InChI=1S/C15H23NO5/c1-14( 21)11(7-8-17)13(20)16-15( 14,9-18)12(19)10-5-3-2-4- 6-10/h3,5,9-12,17,19,21H, 2,4,6-8H2,1H3,(H,16,20)/t 10-,11+,12+,14+,15-/m1/s1; GHPZQFVQLPZKDP-FUQNVFFISA-N |
C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H ]2CCCC=C2)O)CCO)O; CC1(C(C(=O)NC1(C=O)C( C2CCCC=C2)O)CCO)O; C[C]1(O)[CH](CCO)C(=O )N[C]1(C=O)[CH](O)[CH]2CCCC=C2; C[C@]1(O )[C@@H](CCO)C(=O)N[C@]1(C=O)[C@@H](O)[C@ H]2CCCC=C2; O=CC1(NC(=O)C(C1(O)C)CCO)C(O )C2C=CCCC2 |
(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde |
| 27854 |  HYF ZINC000014514079 |
1 | C35 H52 O4 | InChI=1S/C35H52O4/c1-22(2 )13-12-19-33(11)27(16-14- 23(3)4)21-34(20-18-25(7)8 )30(37)28(17-15-24(5)6)31 (38)35(33,32(34)39)29(36) 26(9)10/h13-15,18,26-27,3 8H,12,16-17,19-21H2,1-11H 3/t27-,33-,34-,35+/m1/s1; IWBJJCOKGLUQIZ-OJCNYLSASA-N |
CC(C)C(=O)C12C(=C(C(=O)C(C1=O)(CC(C2(C)C CC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O; C C(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@ H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C) CC=C(C)C)O; CC(C)C(=O)[C]12C(=C(CC=C(C)C )C(=O)[C](CC=C(C)C)(C[CH](CC=C(C)C)[C]1( C)CCC=C(C)C)C2=O)O; CC(C)C(=O)[C@@]12C(= C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H]( CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O)O; O=C1 C2(C(O)=C(C(=O)C1(CC(C\C=C(/C)C)C2(C)CC\ C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(=O)C(C) C |
4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE; HYPERFORIN |
| 27855 |  HYG ZINC000060184504 |
0 | C20 H37 N3 O13 | InChI=1S/C20H37N3O13/c1-2 3-7-2-5(21)9(26)15(10(7)2 7)33-19-17-16(11(28)8(4-2 5)32-19)35-20(36-17)18(31 )13(30)12(29)14(34-20)6(2 2)3-24/h5-19,23-31H,2-4,2 1-22H2,1H3/t5-,6+,7+,8-,9 +,10-,11+,12-,13-,14+,15- ,16+,17-,18-,19+,20-/m1/s 1; GRRNUXAQVGOGFE-WRWUMOMGSA-N |
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C @H]2[C@H]3[C@H](C([C@H](O2)CO)O)O[C@@]4( O3)[C@@H]([C@@H]([C@H]([C@@H](O4)[C@H](C O)N)O)O)O)O)N; CNC1CC(C(C(C1O)OC2C3C(C(C (O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O) O)N; CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[ C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O [C@@H]([C@@H](N)CO)[C@H](O)[C@@H](O)[C@H ]4O)O[C@@H]23)[C@@H]1O; O1C4C(OC12OC(C(O )C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(N C)C3O)CO; CN[CH]1C[CH](N)[CH](O)[CH](O[C H]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH] (N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1 O |
HYGROMYCIN B; HYGROMIX; ANTIHELMYCIN; HYDROMYCIN B; DESTOMYSIN; ANTIBIOTIC A-396-II |
| 27856 |  HYH |
5 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-2-3- 4-5(8)6(7)9/h5,8H,2-4H2,1 H3,(H2,7,9)/t5-/m1/s1; PWIXYTPZGNDAMG-RXMQYKEDSA-N |
CCCCC(C(=O)N)O; CCCC[CH](O)C(N)=O; O=C(N )C(O)CCCC; CCCC[C@@H](O)C(N)=O; CCCC[C@H ](C(=O)N)O |
(2R)-2-hydroxyhexanamide |
| 27857 |  HYI CHEMBL208091 ZINC000013687231 |
1 | C8 H16 N2 O6 S | InChI=1S/C8H16N2O6S/c9-4( 8(14)15)1-2-17-3-5(11)6(1 2)7(13)10-16/h4-6,11-12,1 6H,1-3,9H2,(H,10,13)(H,14 ,15)/t4-,5-,6+/m0/s1; PWFBZASPUNGGAM-HCWXCVPCSA-N |
N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(O)=O; C(CSC[C@@H]([C@H](C(=O)NO)O)O)[C@@H](C(= O)O)N; N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O )NO)C(O)=O; O=C(NO)C(O)C(O)CSCCC(N)C(=O) O; C(CSCC(C(C(=O)NO)O)O)C(C(=O)O)N |
(2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID |
| 27858 |  HYJ CHEMBL1206243 ZINC000004228292 |
0 | C10 H13 N4 O9 P | InChI=1S/C10H13N4O9P/c15- 5-3(1-22-24(19,20)21)23-9 (6(5)16)14-2-11-4-7(14)12 -10(18)13-8(4)17/h2-3,5-6 ,9,15-16H,1H2,(H2,19,20,2 1)(H2,12,13,17,18)/t3-,5- ,6-,9-/m1/s1; DCTLYFZHFGENCW-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C( NC2=O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1 CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O; c1n c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O)N=C(NC2=O)O; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc2 3)O |
9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one |
| 27859 |  HYK CHEMBL5173417 |
1 | C34 H39 N7 O2 | InChI=1S/C34H39N7O2/c1-21 (2)32-38-37-30-18-15-24(2 0-40(30)32)43-28-17-16-27 (25-9-7-8-10-26(25)28)35- 33(42)36-31-19-29(34(4,5) 6)39-41(31)23-13-11-22(3) 12-14-23/h7-15,18-21,27-2 8H,16-17H2,1-6H3,(H2,35,3 6,42)/t27-,28-/m0/s1; PDQRLXXNHRRHKI-NSOVKSMOSA-N |
CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc( nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12; CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4c c(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12 ; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC 3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C; Cc 1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H] 3CC[C@@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C) C |
1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea |
| 27860 |  HYM CHEMBL1233473 ZINC000100505274 |
1 | C11 H9 Cl2 N5 O2 | InChI=1S/C11H9Cl2N5O2/c12 -5-4-3(6-10(20)18-11(14)1 7-6)1-2-15-9(19)7(4)16-8( 5)13/h16H,1-2H2,(H,15,19) (H3,14,17,18,20)/b6-3-; WMIYIBXBFBOKCT-UTCJRWHESA-N |
C1CNC(=O)c2c(c(c([nH]2)Cl)Cl)C1=C3C(=O)N =C(N3)N; NC1=NC(=O)C(N1)=C2CCNC(=O)c3[nH ]c(Cl)c(Cl)c23; NC1=NC(=O)C(\N1)=C2/CCNC (=O)c3[nH]c(Cl)c(Cl)c23; O=C3N=C(N/C3=C2 \c1c(Cl)c(Cl)nc1C(=O)NCC2)N; C\1CNC(=O)c 2c(c(c([nH]2)Cl)Cl)/C1=C\3/C(=O)N=C(N3)N |
(4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8(1H)-ONE |
| 27861 |  HYN CHEMBL122334 ZINC000005133259 |
7 | C3 H4 N2 O2 | InChI=1S/C3H4N2O2/c6-2-1- 4-3(7)5-2/h1H2,(H2,4,5,6, 7); WJRBRSLFGCUECM-UHFFFAOYSA-N |
O=C1CNC(=O)N1; O=C1NC(=O)NC1; C1C(=O)NC( =O)N1 |
imidazolidine-2,4-dione; Hydantoin |
| 27862 |  HYO CHEMBL1331216 DB00424 ZINC000100009280 |
6 | C17 H23 N O3 | InChI=1S/C17H23NO3/c1-18- 13-7-8-14(18)10-15(9-13)2 1-17(20)16(11-19)12-5-3-2 -4-6-12/h2-6,13-16,19H,7- 11H2,1H3/t13-,14+,15+,16- /m1/s1; RKUNBYITZUJHSG-FXUDXRNXSA-N |
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3; CN1[ CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc c3; CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C @H](CO)c3ccccc3; CN1[C@@H]2CC[C@H]1CC(C2 )OC(=O)[C@H](CO)c3ccccc3 |
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| 27863 |  HYP CHEMBL352418 DB08847 ZINC000000901791 |
26 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-3-1-4 (5(8)9)6-2-3/h3-4,6-7H,1- 2H2,(H,8,9)/t3-,4+/m1/s1; PMMYEEVYMWASQN-DMTCNVIQSA-N |
C1C(CNC1C(=O)O)O; C1[C@H](CN[C@@H]1C(=O) O)O; O[CH]1CN[CH](C1)C(O)=O; O[C@H]1CN[C @@H](C1)C(O)=O; O=C(O)C1NCC(O)C1 |
4-HYDROXYPROLINE; HYDROXYPROLINE |
| 27864 |  HYQ DB04709 |
1 | C20 H18 N2 O4 | InChI=1S/C20H18N2O4/c23-1 9-17-11-5-6-12(8-7-11)18( 17)20(24)21(19)15-9-10-16 (22(25)26)14-4-2-1-3-13(1 4)15/h1-4,9-12,17-18H,5-8 H2/t11-,12+,17-,18+; DEJXHCDDTLTVNB-FRVJLOGJSA-N |
[O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C 3CCC(CC3)C5C4=O; [O-][N+](=O)c1ccc(N2C(= O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15; c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@ H]4C5CCC([C@H]4C3=O)CC5; c1ccc2c(c1)c(cc c2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5 ; [O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC 4)[CH]3C2=O)c5ccccc15 |
REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE; (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE |
| 27865 |  HYR |
3 | C9 H11 N O S | InChI=1S/C9H11NOS/c12-8-1 0-6-7-11-9-4-2-1-3-5-9/h1 -5,8H,6-7H2,(H,10,12); GZNWNJDVFSIFLF-UHFFFAOYSA-N |
S=CNCCOc1ccccc1; c1ccc(cc1)OCCNC=S | N-(2-phenoxyethyl)methanethioamide |
| 27866 |  HYS CHEMBL492438 ZINC000038347206 |
4 | C18 H22 Cl2 N2 O4 S | InChI=1S/C18H22Cl2N2O4S/c 1-27(24,25)22-14-3-5-16(6 -4-14)26-12-15(23)11-21-9 -8-13-2-7-17(19)18(20)10- 13/h2-7,10,15,21-23H,8-9, 11-12H2,1H3/t15-/m0/s1; GEFDXUZHLNJUMR-HNNXBMFYSA-N |
c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(= O)(=O)C)O; C[S](=O)(=O)Nc1ccc(OC[C@@H](O )CNCCc2ccc(Cl)c(Cl)c2)cc1; C[S](=O)(=O)N c1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1; CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2 )Cl)Cl)O; CS(=O)(=O)Nc1ccc(cc1)OC[C@H](C NCCc2ccc(c(c2)Cl)Cl)O |
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide |
| 27867 |  HYT CHEMBL4062046 ZINC000584905772 |
1 | C16 H10 F4 N4 O2 | InChI=1S/C16H10F4N4O2/c1- 24-22-14(16(26)23-24)15(2 5)21-13-11(19)9(17)8(10(1 8)12(13)20)7-5-3-2-4-6-7/ h2-6H,1H3,(H,21,25)(H,23, 26); NRGHNOMCGATBLG-UHFFFAOYSA-N |
Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c 3ccccc3; Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2 F)F)c3ccccc3)F)F |
2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide |
| 27868 |  HYV CHEMBL2097992 |
2 | C24 H29 N5 O S | InChI=1S/C24H29N5OS/c30-2 2(27-14-8-20(9-15-27)18-1 9-6-2-1-3-7-19)21-10-16-2 9(17-11-21)24-26-25-23(31 -24)28-12-4-5-13-28/h1-7, 12-13,20-21H,8-11,14-18H2; QREVWNVSFCZWGU-UHFFFAOYSA-N |
O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4 )Cc5ccccc5; c1ccc(cc1)CC2CCN(CC2)C(=O)C3 CCN(CC3)c4nnc(s4)n5cccc5 |
[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone |
| 27869 |  HYW CHEMBL5206328 |
1 | C34 H39 N7 O2 | InChI=1S/C34H39N7O2/c1-21 (2)32-38-37-30-18-15-24(2 0-40(30)32)43-28-17-16-27 (25-9-7-8-10-26(25)28)35- 33(42)36-31-19-29(34(4,5) 6)39-41(31)23-13-11-22(3) 12-14-23/h7-15,18-21,27-2 8H,16-17H2,1-6H3,(H2,35,3 6,42)/t27-,28+/m0/s1; PDQRLXXNHRRHKI-WUFINQPMSA-N |
CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc( nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@ H]3CC[C@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C )C; Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O) NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C; CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4 cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn1 2 |
1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea |
| 27870 |  HYY CHEMBL524038 ZINC000034312228 |
4 | C21 H28 Cl2 N2 O4 S | InChI=1S/C21H28Cl2N2O4S/c 1-3-11-25(12-10-16-4-9-20 (22)21(23)13-16)14-18(26) 15-29-19-7-5-17(6-8-19)24 -30(2,27)28/h4-9,13,18,24 ,26H,3,10-12,14-15H2,1-2H 3/t18-/m0/s1; GTHAOZQJYKITBT-SFHVURJKSA-N |
CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc( N[S](C)(=O)=O)cc2; CCCN(CCc1ccc(Cl)c(Cl) c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2; C CCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS (=O)(=O)C)O; CCCN(CCc1ccc(c(c1)Cl)Cl)C[C @@H](COc2ccc(cc2)NS(=O)(=O)C)O; c1cc(c(c c1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)C l)Cl |
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide |
| 27871 |  HYZ ZINC000020149032 |
1 | C24 H27 F N8 | InChI=1S/C24H27FN8/c25-19 -6-4-5-17(11-19)15-33-22- 8-7-20(12-18(22)13-30-33) 31-24-21(23(26)27-16-28-2 4)14-29-32-9-2-1-3-10-32/ h4-8,11-13,16,29H,1-3,9-1 0,14-15H2,(H3,26,27,28,31 ); IMHOFYWDXRUQBM-UHFFFAOYSA-N |
Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(c4CNN 5CCCCC5)N; Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4 )ncc3c2)c1CNN5CCCCC5; c1cc(cc(c1)F)Cn2c3 ccc(cc3cn2)Nc4c(c(ncn4)N)CNN5CCCCC5 |
N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine |
| 27872 |  HZ0 |
1 | C36 H50 Cl N3 O10 S2 | InChI=1S/C36H50ClN3O10S2/ c1-20-11-10-12-27(47-8)36 (45)19-26(48-34(44)38-36) 21(2)32-35(4,50-32)28(49- 33(43)22(3)39(5)29(41)13- 14-52-51-9)18-30(42)40(6) 24-16-23(15-20)17-25(46-7 )31(24)37/h10-12,16-17,21 -22,26-28,32,45H,13-15,18 -19H2,1-9H3,(H,38,44)/b12 -10+,20-11+/t21-,22-,26+, 27-,28+,32+,35?,36+/m1/s1; ZLUUPZXOPGORNG-YXIMMCLRSA-N |
CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2) N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O) CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@ @]1(O)NC(=O)O4; CO[CH]1C=CC=C(C)Cc2cc(OC )c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N (C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C [C]1(O)NC(=O)O4; C[C@@H]1[C@@H]2C[C@]([C @@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[ C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@@H](C)N (C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O; CC1C2C C(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC( C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)C)O C)(NC(=O)O2)O |
(10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate |
| 27873 |  HZ1 |
1 | C51 H77 N O15 | InChI=1S/C51H77NO15/c1-11 -13-14-15-19-24-39(56)63- 43-41-40(32(4)42(43)64-45 (57)31(3)12-2)44-51(61,50 (10,60)46(58)65-44)37(30- 49(41,9)66-33(5)53)62-38( 55)25-21-22-34-26-27-36(5 4)35(29-34)23-18-16-17-20 -28-52-47(59)67-48(6,7)8/ h12,26-27,29,32,37,40-44, 54,60-61H,11,13-25,28,30H 2,1-10H3,(H,52,59)/b31-12 -/t32-,37+,40?,41-,42+,43 +,44+,49+,50-,51-/m1/s1; MJLFQZMEQWPDGU-UKQHJVOGSA-N |
O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(= O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC( =O)\C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C ; CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@]( [C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c( c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3 )(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C; CCC CCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)[CH](C )[CH]2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[ C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(O)c( CCCCCCNC(=O)OC(C)(C)C)c4; CCCCCCCC(=O)O[ C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@ @H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@ H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4 ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4; CCCCCC CC(=O)OC1C2C(C(C1OC(=O)C(=CC)C)C)C3C(C(C C2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCN C(=O)OC(C)(C)C)O)(C(C(=O)O3)(C)O)O |
|
| 27874 |  HZ2 |
2 | C26 H36 N12 O9 | InChI=1S/C26H36N12O9/c27- 11(26(44)45)1-3-36(5-12-1 6(40)18(42)24(46-12)37-9- 34-14-20(28)30-7-32-22(14 )37)4-2-29-21-15-23(33-8- 31-21)38(10-35-15)25-19(4 3)17(41)13(6-39)47-25/h7- 13,16-19,24-25,39-43H,1-6 ,27H2,(H,44,45)(H2,28,30, 32)(H,29,31,33)/t11-,12+, 13+,16+,17+,18+,19+,24+,2 5+/m0/s1; UAGVZMOWWSWEAM-CZUOOHDMSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CN(CC[C@@H](C(=O)O)N)CCNc4c5c(ncn 4)n(cn5)[C@H]6[C@@H]([C@@H]([C@H](O6)CO) O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3) CN(CCC(C(=O)O)N)CCNc4c5c(ncn4)n(cn5)C6C( C(C(O6)CO)O)O)O)O)N; N[CH](CCN(CCNc1ncnc 2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[C H]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56) C(O)=O; N[C@@H](CCN(CCNc1ncnc2n(cnc12)[C @@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O [C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56) C(O)=O |
(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid |
| 27875 |  HZ3 CHEMBL1213270 DB07932 ZINC000016052474 |
2 | C22 H18 O7 | InChI=1S/C22H18O7/c1-27-2 1(25)17-18(22(26)28-2)20- 16(12-5-9-14(24)10-6-12)1 5(19(17)29-20)11-3-7-13(2 3)8-4-11/h3-10,19-20,23-2 4H,1-2H3/t19-,20+; CRLQCBACIMUGDZ-BGYRXZFFSA-N |
COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3) c4ccc(O)cc4)C(=O)OC; COC(=O)C1=C([C@H]2O [C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O )OC; COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3 ccc(cc3)O)c4ccc(cc4)O)C(=O)OC; COC(=O)C1 =C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C (=O)OC; O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1 ccc(O)cc1)c3ccc(O)cc3 |
dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate |
| 27876 |  HZ4 CHEMBL492620 ZINC000034245098 |
4 | C20 H26 Cl2 N2 O4 S | InChI=1S/C20H26Cl2N2O4S/c 1-3-24(11-10-15-4-9-19(21 )20(22)12-15)13-17(25)14- 28-18-7-5-16(6-8-18)23-29 (2,26)27/h4-9,12,17,23,25 H,3,10-11,13-14H2,1-2H3/t 17-/m0/s1; KHLCOSGYTJPDNE-KRWDZBQOSA-N |
CCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N [S](C)(=O)=O)cc2; CCN(CCc1ccc(Cl)c(Cl)c1 )C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2; CCN (CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O )(=O)C)O; CCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H] (COc2ccc(cc2)NS(=O)(=O)C)O; c1c(cc(c(c1) Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O) C |
N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide |
| 27877 |  HZ5 ZINC000014225726 |
1 | C7 H13 N3 O2 S | InChI=1S/C7H13N3O2S/c1-5- 7(9-13(4,11)12)6(2)10(3)8 -5/h9H,1-4H3; PADGNQOKIIWYMD-UHFFFAOYSA-N |
Cn1nc(C)c(N[S](C)(=O)=O)c1C; Cc1c(c(n(n1 )C)C)NS(=O)(=O)C |
~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide |
| 27878 |  HZ6 CHEMBL5556484 |
1 | C15 H22 N6 O2 | InChI=1S/C15H22N6O2/c1-5- 10(22)20-6-9(7-20)23-14-1 1-12(16)17-8-18-13(11)21( 19-14)15(2,3)4/h8-9H,5-7H 2,1-4H3,(H2,16,17,18); RPAWNGSOLGHNNR-UHFFFAOYSA-N |
CCC(=O)N1CC(C1)Oc1nn(c2ncnc(N)c21)C(C)(C )C; CCC(=O)N1CC(C1)Oc2c3c(ncnc3n(n2)C(C) (C)C)N; CCC(=O)N1CC(C1)Oc2nn(c3ncnc(N)c2 3)C(C)(C)C |
1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one |
| 27879 |  HZ7 |
8 | C25 H53 O19 P3 | InChI=1S/C25H53O19P3/c1-3 -5-7-9-11-13-18(26)39-15- 17(41-19(27)14-12-10-8-6- 4-2)16-40-47(37,38)44-25- 21(29)23(42-45(31,32)33)2 0(28)24(22(25)30)43-46(34 ,35)36/h17-30H,3-16H2,1-2 H3,(H,37,38)(H2,31,32,33) (H2,34,35,36)/t17-,18+,19 +,20-,21-,22-,23-,24+,25- /m1/s1; YMIVTWICVQDVIN-OZVNAFTMSA-N |
C1(O)C(C(C(OP(=O)(OCC(COC(CCCCCCC)O)OC(O )CCCCCCC)O)C(C1OP(O)(O)=O)O)O)OP(O)(=O)O ; CCCCCCC[C@@H](O)OC[C@H](COP(=O)(O)OC1[ C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O )OP(=O)(O)O)O)O[C@@H](CCCCCCC)O; CCCCCCC [CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[ CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)= O)[CH]1O)O[CH](O)CCCCCCC; CCCCCCCC(O)OCC (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O P(=O)(O)O)O)OC(CCCCCCC)O; CCCCCCC[C@@H]( O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C @H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)( O)=O)[C@H]1O)O[C@H](O)CCCCCCC |
(1R,2S,3S,4R,5S,6R)-5-{[(R)-[(2R)-2,3-bis{[(1S)-1-hydroxyoctyl]oxy}propoxy](hydroxy)phosphoryl]oxy}-2,4,6-trihydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)] |
| 27880 |  HZ8 |
1 | C18 H27 N5 | InChI=1S/C18H27N5/c1-5-22 (3)17-15-8-6-7-9-16(15)19 -18(20-17)23(4)14-10-12-2 1(2)13-11-14/h6-9,14H,5,1 0-13H2,1-4H3; SNYUVAMIFMFCIL-UHFFFAOYSA-N |
CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3; C CN(C)c1c2ccccc2nc(n1)N(C)C3CCN(CC3)C |
~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine |
| 27881 |  HZA |
2 | C19 H40 O9 | InChI=1S/C19H40O9/c1-3-21 -6-7-23-10-11-25-14-15-27 -18-19-28-17-16-26-13-12- 24-9-8-22-5-4-20-2/h3-19H 2,1-2H3; UGOLRRAKQMSITE-UHFFFAOYSA-N |
CCOCCOCCOCCOCCOCCOCCOCCOCCOC | 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane |
| 27882 |  HZB |
1 | C11 H20 O9 | InChI=1S/C11H20O9/c12-3-1 -5(8(16)9(17)6(3)14)20-11 -10(18)7(15)4(13)2-19-11/ h3-18H,1-2H2/t3-,4-,5-,6? ,7+,8+,9+,10-,11+/m1/s1; SGBDCDJBWZGHGQ-VBGDNJFTSA-N |
C1C(C(C(C(C1OC2C(C(C(CO2)O)O)O)O)O)O)O; O[CH]1CO[CH](O[CH]2C[CH](O)[CH](O)[CH](O )[CH]2O)[CH](O)[CH]1O; O[C@@H]1CO[C@@H]( O[C@@H]2C[C@@H](O)[C@H](O)[C@H](O)[C@H]2 O)[C@H](O)[C@H]1O; C1[C@H]([C@@H]([C@H]( C([C@@H]1O)O)O)O)O[C@H]2[C@@H]([C@H]([C@ @H](CO2)O)O)O |
(1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol |
| 27883 |  HZC ZINC000140945489 |
7 | C11 H23 N | InChI=1S/C11H23N/c1-8(2)1 1-5-4-9(3)6-10(11)7-12/h8 -11H,4-7,12H2,1-3H3/t9-,1 0-,11+/m1/s1; BMNCNNYYLCTHDB-MXWKQRLJSA-N |
CC(C)[CH]1CC[CH](C)C[CH]1CN; CC(C)[C@@H] 1CC[C@@H](C)C[C@@H]1CN; CC1CCC(C(C1)CN)C (C)C; C[C@@H]1CC[C@H]([C@H](C1)CN)C(C)C |
[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine |
| 27884 |  HZD |
0 | C38 H50 N6 O6 S2 | InChI=1S/C38H48N6O6S2/c1- 43-17-14-27(28-8-2-3-9-30 (28)43)24-36-44(31-10-4-5 -11-32(31)52-36)25-35(46) 40-16-19-49-21-23-50-22-2 0-48-18-15-39-34(45)13-7- 6-12-33-37-29(26-51-33)41 -38(47)42-37/h2-5,8-11,14 ,17,29,33,37H,6-7,12-13,1 5-16,18-26H2,1H3,(H2-2,39 ,40,41,42,45,46,47)/p+2/t 29-,33-,37-/m1/s1; SGYJIWSWMOUKKZ-GTCKRINLSA-P |
C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O )(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6ccc c5)=O; C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O) NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(= O)N[C@@H]45)c6ccccc16; C[n+]1ccc(c2c1ccc c2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCC NC(=O)CCCCC5C6C(CS5)NC(=O)N6; C[n+]1ccc( Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O )CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16 ; C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3 )CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]5[C@H ]6[C@@H](CS5)NC(=O)N6 |
4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium |
| 27885 |  HZE CHEMBL4746468 |
2 | C22 H24 F2 N4 O2 | InChI=1S/C22H24F2N4O2/c1- 12(2)30-19-9-13(28-7-5-26 -6-8-28)3-4-14(19)20-15-1 0-16(23)17(24)11-18(15)27 -21(20)22(25)29/h3-4,9-12 ,26-27H,5-8H2,1-2H3,(H2,2 5,29); VLTSNEYKDGRFDU-UHFFFAOYSA-N |
CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N) F)F)N4CCNCC4; CC(C)Oc1cc(ccc1c2c([nH]c3c c(F)c(F)cc23)C(N)=O)N4CCNCC4 |
5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide |
| 27886 |  HZF |
2 | C22 H28 N4 O4 | InChI=1S/C22H28N4O4/c1-4- 17(5-2)30-20-12-16(22(28) 29)11-19(21(20)23-14(3)27 )26-13-18(24-25-26)15-9-7 -6-8-10-15/h6-10,12-13,17 ,19-21H,4-5,11H2,1-3H3,(H ,23,27)(H,28,29)/t19-,20+ ,21+/m0/s1; GPEBJEGIHZQYIK-PWRODBHTSA-N |
CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)c3cc ccc3)C(=O)O; CCC(CC)O[CH]1C=C(C[CH]([CH] 1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O; CCC(C C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc (nn2)c3ccccc3)C(O)=O; CCC(CC)O[C@@H]1C=C (C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)c3ccccc3 )C(=O)O |
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid |
| 27887 |  HZG |
0 | C21 H20 N2 O S | InChI=1S/C21H20N2OS/c1-15 (24)14-23-19-9-5-6-10-20( 19)25-21(23)13-16-11-12-2 2(2)18-8-4-3-7-17(16)18/h 3-12H,13-14H2,1-2H3/q+2; HTPXDOYVWJQKFJ-UHFFFAOYSA-N |
CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4c cccc14; c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc 2)c4c([n+]3C)cccc4; CC(=O)C[n+]1c2ccccc2 sc1Cc3cc[n+](c4c3cccc4)C |
1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
| 27888 |  HZH CHEMBL460809 |
2 | C11 H11 F3 O S | InChI=1S/C11H11F3OS/c12-1 1(13,14)10(15)8-16-7-6-9- 4-2-1-3-5-9/h1-5H,6-8H2; UJAGOKUXPHIFEB-UHFFFAOYSA-N |
c1ccc(cc1)CCSCC(=O)C(F)(F)F; FC(F)(F)C(= O)CSCCc1ccccc1 |
1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one; 3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP |
| 27889 |  HZI CHEMBL464825 ZINC000004098535 |
5 | C19 H18 O11 | InChI=1S/C19H18O11/c20-4- 11-15(25)17(27)18(28)19(3 0-11)12-8(23)3-10-13(16(1 2)26)14(24)5-1-6(21)7(22) 2-9(5)29-10/h1-3,11,15,17 -23,25-28H,4H2/t11-,15-,1 7+,18-,19+/m1/s1; AEDDIBAIWPIIBD-ZJKJAXBQSA-N |
c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)C4C(C( C(C(O4)CO)O)O)O)O; OC[CH]1O[CH]([CH](O)[ CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(= O)c3c2O; c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O )O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO )O)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]( O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O) c3c2O |
Mangiferin; 2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one |
| 27890 |  HZJ |
1 | C18 H22 N2 O6 S2 | InChI=1S/C18H22N2O6S2/c1- 18-9-8-14-13-5-3-12(25-27 (19,21)22)10-11(13)2-4-15 (14)16(18)6-7-17(18)26-28 (20,23)24/h2-5,10,16-17H, 6-9H2,1H3,(H2,19,21,22)(H 2,20,23,24)/t16-,17+,18+/ m1/s1; MTGRQPRNVVWIFJ-SQNIBIBYSA-N |
C[C]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[ CH]1CC[CH]2O[S](N)(=O)=O; CC12CCc3c4ccc( cc4ccc3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N; C[ C@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@@H]2OS( =O)(=O)N)OS(=O)(=O)N; C[C@]12CCc3c(ccc4c c(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S ](N)(=O)=O; c23c(c1c(cc(cc1)OS(N)(=O)=O) cc2)CCC4(C(CCC34)OS(N)(=O)=O)C |
(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate |
| 27891 |  HZK CHEMBL4475680 |
1 | C21 H19 Cl F N3 O4 | InChI=1S/C21H19ClFN3O4/c2 2-14-7-12(8-15(23)10-14)1 1-24-19(28)21(30)5-6-26(2 0(21)29)16-2-3-17-13(9-16 )1-4-18(27)25-17/h2-3,7-1 0,30H,1,4-6,11H2,(H,24,28 )(H,25,27)/t21-/m0/s1; RMWSKRBLJAUOOY-NRFANRHFSA-N |
O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O )NCc4cc(F)cc(Cl)c4; O[C]1(CCN(C1=O)c2ccc 3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4; c1 cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c 4)Cl)F)O)CCC(=O)N2; c1cc2c(cc1N3CCC(C3=O )(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2 |
(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide |
| 27892 |  HZL |
2 | C61 H104 N O8 P | InChI=1S/C61H104NO8P/c1-8 -10-12-14-16-18-20-22-24- 26-28-30-32-34-36-43-59(6 3)67-52-57(70-60(64)44-37 -35-33-31-29-27-25-23-21- 19-17-15-13-11-9-2)53-69- 71(65,66)68-51-50-62-49-4 7-55(4)41-38-40-54(3)45-4 6-58-56(5)42-39-48-61(58, 6)7/h22-25,38,40-41,45-47 ,49,57H,8-21,26-37,39,42- 44,48,50-53H2,1-7H3,(H,65 ,66)/b24-22-,25-23-,41-38 +,46-45+,54-40+,55-47+,62 -49+/t57-/m0/s1; DCJYQTYECYRVQM-JOQDOZEYSA-N |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P]( O)(=O)OCCN=C/C=C(C)/C=C/C=C(C)/C=C/C1=C( C)CCCC1(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(= O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C )C)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C= C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC/N=C /C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C) C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC= CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=CC=C(C)C =CC=C(C)C=CC1=C(CCCC1(C)C)C)OC(=O)CCCCCC CC=CCCCCCCCC |
[(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate |
| 27893 |  HZM |
1 | C28 H36 N4 O4 S | InChI=1S/C28H36N4O4S/c1-3 1(2)13-7-10-25(33)30-21-9 -6-8-20(18-21)26(36-17-16 -32-14-4-3-5-15-32)24-19- 23-27(37-24)22(28(34)35)1 1-12-29-23/h6,8-9,11-12,1 8-19,26H,3-5,7,10,13-17H2 ,1-2H3,(H,30,33)(H,34,35) /t26-/m0/s1; GTUZDQNWYGEDTB-SANMLTNESA-N |
CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(cc n3)C(=O)O)OCCN4CCCCC4; CN(C)CCCC(=O)Nc1c ccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C (O)=O; CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](c2 cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4; CN(C) CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3s c4c(c3)nccc4C(O)=O; C(=O)(O)c2c1sc(cc1nc c2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC 4 |
2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid; 2-{(S)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form |
| 27894 |  HZN CHEMBL1237174 |
1 | H4 N2 | InChI=1S/H4N2/c1-2/h1-2H2; OAKJQQAXSVQMHS-UHFFFAOYSA-N |
NN | hydrazine |
| 27895 |  HZO |
1 | C19 H17 N O | InChI=1S/C19H17NO/c1-19(2 )9-14-15(17(21)10-19)11-2 0-16-8-7-12-5-3-4-6-13(12 )18(14)16/h3-8,11H,9-10H2 ,1-2H3; VFHPHBGZIZTJDN-UHFFFAOYSA-N |
CC1(Cc2c(cnc3c2c4ccccc4cc3)C(=O)C1)C; CC 1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1 |
2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one |
| 27896 |  HZP CHEMBL1233477 ZINC000000901736 |
4 | C5 H9 N O3 | InChI=1S/C5H9NO3/c7-3-1-4 (5(8)9)6-2-3/h3-4,6-7H,1- 2H2,(H,8,9)/t3-,4-/m0/s1; PMMYEEVYMWASQN-IMJSIDKUSA-N |
O[C@@H]1CN[C@@H](C1)C(O)=O; C1C(CNC1C(=O )O)O; O[CH]1CN[CH](C1)C(O)=O; C1[C@@H](C N[C@@H]1C(=O)O)O; O=C(O)C1NCC(O)C1 |
(4S)-4-hydroxy-L-proline |
| 27897 |  HZQ CHEMBL225164 DB15933 ZINC000000001209 |
2 | C9 H6 Cl N O | InChI=1S/C9H6ClNO/c10-7-3 -4-8(12)9-6(7)2-1-5-11-9/ h1-5,12H; CTQMJYWDVABFRZ-UHFFFAOYSA-N |
Oc1ccc(Cl)c2cccnc12; c1cc2c(ccc(c2nc1)O) Cl |
5-chloranylquinolin-8-ol |
| 27898 |  HZR CHEMBL3337527 DB12059 ZINC000059047060 |
3 | C20 H25 Cl N2 O | InChI=1S/C20H25ClN2O/c1-2 -3-12-23-15-11-18(19(21)2 0(23)24)22-13-9-17(10-14- 22)16-7-5-4-6-8-16/h4-8,1 1,15,17H,2-3,9-10,12-14H2 ,1H3; HYOGJHCDLQSAHX-UHFFFAOYSA-N |
CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)c3ccccc3 ; CCCCN1C=CC(=C(Cl)C1=O)N2CCC(CC2)c3cccc c3 |
1-butyl-3-chloranyl-4-(4-phenylpiperidin-1-yl)pyridin-2-one |
| 27899 |  HZS |
1 | C19 H24 O4 | InChI=1S/C19H24O4/c1-12-9 -15(20)19(16(21)10-12)17( 22)11-23-18-8-4-6-13-5-2- 3-7-14(13)18/h2-8,12,15-1 7,19-22H,9-11H2,1H3/t12-, 15+,16-,17-,19-/m1/s1; LTDHFDASOVNXLA-ZJADBGPTSA-N |
C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc 23)[CH](O)C1; CC1C[C@H](C([C@H](C1)O)[C@ @H](COc2cccc3c2cccc3)O)O; C[C@H]1C[C@@H] (O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H] (O)C1; CC1CC(C(C(C1)O)C(COc2cccc3c2cccc3 )O)O |
(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol |
| 27900 |  HZT |
1 | C14 H13 F N4 O2 S2 | InChI=1S/C14H13FN4O2S2/c1 5-12-5-3-11(4-6-12)8-19(9 -13-16-10-17-18-13)23(20, 21)14-2-1-7-22-14/h1-7,10 H,8-9H2,(H,16,17,18); UGVZRLMKBSBNEC-UHFFFAOYSA-N |
Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3 )cc1; c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)C c3[nH]ncn3 |
~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide |
| 27901 |  HZU |
1 | C19 H25 F N4 O4 | InChI=1S/C19H25FN4O4/c1-2 -14-16(17(21)24-19(22)23- 14)28-9-5-8-27-15-7-4-3-6 -12(15)10-13(11-20)18(25) 26/h3-4,6-7,13H,2,5,8-11H 2,1H3,(H,25,26)(H4,21,22, 23,24)/t13-/m1/s1; CDIUQIVTNPRVDS-CYBMUJFWSA-N |
CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(CF)C(= O)O; CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(CF) C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C [C@@H](CF)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc 2ccccc2C[C@H](CF)C(O)=O; CCc1nc(N)nc(N)c 1OCCCOc2ccccc2C[CH](CF)C(O)=O |
(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid |
| 27902 |  HZV |
1 | C28 H36 N4 O4 S | InChI=1S/C28H36N4O4S/c1-3 1(2)13-7-10-25(33)30-21-9 -6-8-20(18-21)26(36-17-16 -32-14-4-3-5-15-32)24-19- 23-27(37-24)22(28(34)35)1 1-12-29-23/h6,8-9,11-12,1 8-19,26H,3-5,7,10,13-17H2 ,1-2H3,(H,30,33)(H,34,35) /t26-/m1/s1; GTUZDQNWYGEDTB-AREMUKBSSA-N |
CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(cc n3)C(=O)O)OCCN4CCCCC4; CN(C)CCCC(=O)Nc1c ccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCC N4CCCCC4; CN(C)CCCC(=O)Nc1cccc(c1)[C@@H] (OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O; CN(C )CCCC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3s c4c(c3)nccc4C(O)=O; C(=O)(O)c2c1sc(cc1nc c2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC 4 |
2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid; 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form |
| 27903 |  HZW CHEMBL4552396 |
1 | C18 H16 Cl F N2 O3 | InChI=1S/C18H16ClFN2O3/c1 9-13-8-12(9-14(20)10-13)1 1-21-16(23)18(25)6-7-22(1 7(18)24)15-4-2-1-3-5-15/h 1-5,8-10,25H,6-7,11H2,(H, 21,23)/t18-/m0/s1; GYXUHDDOWYYRFT-SFHVURJKSA-N |
O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCc3cc(F)cc (Cl)c3; c1ccc(cc1)N2CCC(C2=O)(C(=O)NCc3c c(cc(c3)Cl)F)O; c1ccc(cc1)N2CC[C@@](C2=O )(C(=O)NCc3cc(cc(c3)Cl)F)O; O[C@@]1(CCN( C1=O)c2ccccc2)C(=O)NCc3cc(F)cc(Cl)c3 |
(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide |
| 27904 |  HZX CHEMBL5219846 |
1 | C14 H12 N4 O6 | InChI=1S/C14H12N4O6/c19-1 0-5-6-11(17-13(10)14(22)1 5-7-12(20)21)16-8-1-3-9(4 -2-8)18(23)24/h1-6,19H,7H 2,(H,15,22)(H,16,17)(H,20 ,21); ITMKUXMZMOBJES-UHFFFAOYSA-N |
OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])= O)ccc1O; c1cc(ccc1Nc2ccc(c(n2)C(=O)NCC(= O)O)O)[N+](=O)[O-] |
2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid |
| 27905 |  HZY |
1 | C19 H21 N2 O6 S | InChI=1S/C19H21N2O6S/c1-2 4-17-8-13(9-18(25-2)19(17 )26-3)11-21-7-6-14-10-16( 27-28(20,22)23)5-4-15(14) 12-21/h4-10,12H,11H2,1-3H 3,(H2,20,22,23)/q+1; NINGXBBUHSHWQA-UHFFFAOYSA-N |
COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)OS (=O)(=O)N; COc1cc(cc(c1OC)OC)C[n+]2cc3c( cc2)cc(cc3)OS(=O)(=O)N; COc1cc(C[n+]2ccc 3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC |
6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium |
| 27906 |  HZZ |
9 | C10 H19 O4 P | InChI=1S/C10H19O4P/c1-9(2 )5-4-6-10(3)7-8-14-15(11, 12)13/h5,7H,4,6,8H2,1-3H3 ,(H2,11,12,13)/b10-7-; FFOWJDCTFSWUMJ-YFHOEESVSA-N |
CC(=CCC/C(=C\COP(=O)(O)O)/C)C; CC(C)=CCC C(C)=CCO[P](O)(O)=O; CC(C)=CCC\C(C)=C/CO [P](O)(O)=O; CC(=CCCC(=CCOP(=O)(O)O)C)C |
[(2~{Z})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate; [(2Z)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate; (Z)-3,7-Dimethylocta-2,6-dien-1-yl dihydrogen phosphate; Geranyl monophosphate |
| 27907 |  I CHEMBL1207374 DB04566 ZINC000016921380 |
0 | C10 H13 N4 O8 P | InChI=1S/C10H13N4O8P/c15- 6-4(1-21-23(18,19)20)22-1 0(7(6)16)14-3-13-5-8(14)1 1-2-12-9(5)17/h2-4,6-7,10 ,15-16H,1H2,(H,11,12,17)( H2,18,19,20)/t4-,6-,7-,10 +/m1/s1; GRSZFWQUAKGDAV-CRKDRTNXSA-N |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO P(=O)(O)O)O)O)N=CNC2=O; O=P(O)(O)OCC3OC( n2cnc1c2N=CNC1=O)C(O)C3O; c1nc2c(n1C3C(C (C(O3)COP(=O)(O)O)O)O)N=CNC2=O; O[CH]1[C H](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O )NC=Nc23; O[C@H]1[C@@H](O)[C@@H](O[C@@H] 1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23 |
INOSINIC ACID |
| 27908 |  I00 |
1 | C13 H17 N O3 S | InChI=1S/C13H17NO3S/c15-5 -1-2-12-8-10(9-18-12)13(1 6)14-11-3-6-17-7-4-11/h5, 8-9,11H,1-4,6-7H2,(H,14,1 6); AYXNENHDYPBMFV-UHFFFAOYSA-N |
O=CCCc1scc(c1)C(=O)NC2CCOCC2; c1c(csc1CC C=O)C(=O)NC2CCOCC2 |
~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide; TAK-418 derivertive |
| 27909 |  I01 CHEMBL1233479 ZINC000013559688 |
1 | C27 H26 F N3 O6 | InChI=1S/C27H26FN3O6/c1-3 6-22-9-8-20(32)23(24(22)2 8)25(33)16-4-6-18(7-5-16) 27(35)37-21-3-2-12-30-15- 19(21)31-26(34)17-10-13-2 9-14-11-17/h4-11,13-14,19 ,21,30,32H,2-3,12,15H2,1H 3,(H,31,34)/t19-,21-/m1/s 1; VYPRIFLEMOQRJK-TZIWHRDSSA-N |
COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H ]3CCCNC[C@H]3NC(=O)c4ccncc4)O; COc1ccc(O )c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[C H]3NC(=O)c4ccncc4; COc1ccc(O)c(c1F)C(=O) c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O) c4ccncc4; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2 )C(=O)OC4CCCNCC4NC(=O)c3ccncc3; COc1ccc( c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(= O)c4ccncc4)O |
(4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER |
| 27910 |  I02 CHEMBL219601 ZINC000010339564 |
1 | C28 H30 F N5 O4 S | InChI=1S/C28H30FN5O4S/c1- 18(20-10-12-23(29)13-11-2 0)31-25(35)21-14-22(16-24 (15-21)34(3)39(4,36)37)26 -32-33-27(38-26)28(2,30)1 7-19-8-6-5-7-9-19/h5-16,1 8H,17,30H2,1-4H3,(H,31,35 )/t18-,28-/m1/s1; QEJSJQVKMSAHHX-KWMCUTETSA-N |
C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C )(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)c c4; CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C) S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)N; Fc 1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc 3ccccc3)cc(N(C)S(=O)(=O)C)c4)C; C[C@H](c 1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O )C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N; C[CH]( NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3cc ccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4 |
3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE |
| 27911 |  I03 ZINC000014960435 |
1 | C28 H32 F N3 O6 S | InChI=1S/C28H32FN3O6S/c1- 19(21-9-11-24(29)12-10-21 )31-26(34)22-13-23(15-25( 14-22)32(2)39(3,36)37)27( 35)38-18-28(30,17-33)16-2 0-7-5-4-6-8-20/h4-15,19,3 3H,16-18,30H2,1-3H3,(H,31 ,34)/t19-,28+/m1/s1; JVYHUOIVVLDSHT-GDJIYFAZSA-N |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N) (CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)c c3; C[CH](NC(=O)c1cc(cc(c1)C(=O)OC[C](N) (CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)c c3; O=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2 ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C; CC( c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(= O)C)C(=O)OCC(Cc3ccccc3)(CO)N; C[C@H](c1c cc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C )C(=O)OC[C@](Cc3ccccc3)(CO)N |
(2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE; N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE |
| 27912 |  I04 CHEMBL1233481 ZINC000003818055 |
1 | C27 H27 F N4 O5 | InChI=1S/C27H27FN4O5/c1-3 7-22-9-8-21(33)23(24(22)2 8)25(34)16-4-6-17(7-5-16) 26(35)31-19-3-2-12-30-15- 20(19)32-27(36)18-10-13-2 9-14-11-18/h4-11,13-14,19 -20,30,33H,2-3,12,15H2,1H 3,(H,31,35)(H,32,36)/t19- ,20-/m1/s1; KGSQEYHTCBVKAX-WOJBJXKFSA-N |
COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[CH ]3CCCNC[CH]3NC(=O)c4ccncc4; COc1ccc(c(c1 F)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4 ccncc4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2 )C(=O)NC4CCCNCC4NC(=O)c3ccncc3; COc1ccc( c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[ C@H]3NC(=O)c4ccncc4)O; COc1ccc(O)c(c1F)C (=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC (=O)c4ccncc4 |
N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE |
| 27913 |  I05 ZINC000013559689 |
1 | C27 H28 F N3 O5 | InChI=1S/C27H28FN3O5/c1-3 5-23-9-8-21(32)24(25(23)2 8)26(33)18-6-4-17(5-7-18) 16-36-22-3-2-12-30-15-20( 22)31-27(34)19-10-13-29-1 4-11-19/h4-11,13-14,20,22 ,30,32H,2-3,12,15-16H2,1H 3,(H,31,34)/t20-,22-/m1/s 1; PDMPNESLWSOZQA-IFMALSPDSA-N |
COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCN C[C@H]3NC(=O)c4ccncc4)cc2; COc1ccc(c(c1F )C(=O)c2ccc(cc2)COC3CCCNCC3NC(=O)c4ccncc 4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)COC4 CCCNCC4NC(=O)c3ccncc3; COc1ccc(O)c(c1F)C (=O)c2ccc(CO[CH]3CCCNC[CH]3NC(=O)c4ccncc 4)cc2; COc1ccc(c(c1F)C(=O)c2ccc(cc2)CO[C @@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
(3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE |
| 27914 |  I06 DB03421 |
6 | C16 H14 N2 O2 | InChI=1S/C16H14N2O2/c19-1 5-13-8-4-5-9-14(13)16(20) 18(17-15)11-10-12-6-2-1-3 -7-12/h1-9H,10-11H2,(H,17 ,19); JSSVIGGKHIJEHO-UHFFFAOYSA-N |
O=C1NN(CCc2ccccc2)C(=O)c3ccccc13; c1ccc( cc1)CCN2C(=O)c3ccccc3C(=O)N2; O=C2c1c(cc cc1)C(=O)N(N2)CCc3ccccc3 |
2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE |
| 27915 |  I07 ZINC000036382858 |
4 | C18 H17 N3 O3 S2 | InChI=1S/C18H17N3O3S2/c1- 20-14-8-15(26(3)23)25-17( 14)13-9-19-21(18(22)16(13 )20)10-11-5-4-6-12(7-11)2 4-2/h4-9H,10H2,1-3H3/t26- /m1/s1; MORBXZMIXGYQDB-AREMUKBSSA-N |
COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12 )[S+]([O-])C; Cn1c2cc(sc2c3c1C(=O)N(N=C3 )Cc4cccc(c4)OC)[S@@+](C)[O-]; COc1cccc(C N2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-]) c1; Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c 4)OC)[S+](C)[O-]; COc1cccc(CN2N=Cc3c4sc( cc4n(C)c3C2=O)[S+](C)[O-])c1 |
{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate |
| 27916 |  I08 CHEMBL283457 ZINC000013559692 |
1 | C28 H28 F N3 O4 | InChI=1S/C28H28FN3O4/c1-3 6-24-11-10-23(33)25(26(24 )29)27(34)20-8-5-18(6-9-2 0)4-7-19-3-2-14-31-17-22( 19)32-28(35)21-12-15-30-1 6-13-21/h4-13,15-16,19,22 ,31,33H,2-3,14,17H2,1H3,( H,32,35)/b7-4+/t19-,22+/m 0/s1; QXALMENQPNPILV-ANFMQWFKSA-N |
COc1ccc(c(c1F)C(=O)c2ccc(cc2)\C=C\[C@@H] 3CCCNC[C@H]3NC(=O)c4ccncc4)O; COc1ccc(c( c1F)C(=O)c2ccc(cc2)C=CC3CCCNCC3NC(=O)c4c cncc4)O; Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2) \C=C\C4CCCNCC4NC(=O)c3ccncc3; COc1ccc(O) c(c1F)C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3 NC(=O)c4ccncc4)cc2; COc1ccc(O)c(c1F)C(=O )c2ccc(C=C[CH]3CCCNC[CH]3NC(=O)c4ccncc4) cc2 |
(3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE |
| 27917 |  I09 CHEMBL2402573 ZINC000096273115 |
2 | C27 H33 Cl2 N3 O3 | InChI=1S/C27H33Cl2N3O3/c1 -26(2,3)14-22-27(16-30,18 -7-9-19(28)10-8-18)23(17- 5-4-6-20(29)13-17)24(32-2 2)25(35)31-12-11-21(34)15 -33/h4-10,13,21-24,32-34H ,11-12,14-15H2,1-3H3,(H,3 1,35)/t21-,22-,23-,24+,27 -/m0/s1; ZSZGGSIFAMXPIG-CPASSRBFSA-N |
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O )NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc( cc3)Cl; CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO )O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl; Clc1c ccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C 3(C#N)c2ccc(Cl)cc2; CC(C)(C)C[CH]1N[CH]( [CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3) C(=O)NCC[CH](O)CO; CC(C)(C)C[C@@H]1N[C@H ]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl )cc3)C(=O)NCC[C@H](O)CO |
(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide |
| 27918 |  I0A CHEMBL5205581 |
1 | C30 H34 Cl N5 O5 S | InChI=1S/C30H34ClN5O5S/c1 -2-42(37,38)36-20-24-23-9 -8-22(18-27(23)36)40-13-5 -3-4-6-14-41-28-17-21(33- 30-32-19-25(31)29(24)34-3 0)7-10-26(28)35-11-15-39- 16-12-35/h7-10,17-20H,2-6 ,11-16H2,1H3,(H,32,33,34); KBYYUDNRZUURRS-UHFFFAOYSA-N |
CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5 ncc(Cl)c2n5)ccc4N6CCOCC6)cc13; CCS(=O)(= O)n1cc-2c3c1cc(cc3)OCCCCCCOc4cc(ccc4N5CC OCC5)Nc6ncc(c2n6)Cl |
25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane |
| 27919 |  I0B |
1 | C30 H38 Br N11 O4 | InChI=1S/C30H38BrN11O4/c3 1-20-8-4-9-21(14-20)40-29 (33)34-10-5-12-41(13-11-3 5-30(45)36-15-19-6-2-1-3- 7-19)16-22-24(43)25(44)28 (46-22)42-18-39-23-26(32) 37-17-38-27(23)42/h1-4,6- 9,14,17-18,22,24-25,28,43 -44H,5,10-13,15-16H2,(H2, 32,37,38)(H3,33,34,40)(H2 ,35,36,45)/t22-,24-,25-,2 8-/m1/s1; GYMQWYWYFKTHMW-ZYWWQZICSA-N |
[H]/N=C(/NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O )O)\Nc5cccc(c5)Br; Brc1cccc(c1)NC(=N)NCC CN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)nc nc32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NC c5ccccc5)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc 12)[CH]3O[CH](CN(CCCNC(=N)Nc4cccc(Br)c4) CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O; c1ccc( cc1)CNC(=O)NCCN(CCCNC(=N)Nc2cccc(c2)Br)C C3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine |
| 27920 |  I0C |
1 | C27 H38 N12 O9 | InChI=1S/C27H38N12O9/c28- 12(27(45)46)2-5-37(6-13-1 7(41)19(43)25(47-13)38-10 -35-15-21(29)31-8-33-23(1 5)38)4-1-3-30-22-16-24(34 -9-32-22)39(11-36-16)26-2 0(44)18(42)14(7-40)48-26/ h8-14,17-20,25-26,40-44H, 1-7,28H2,(H,45,46)(H2,29, 31,33)(H,30,32,34)/t12-,1 3+,14?,17+,18?,19+,20?,25 +,26?/m0/s1; BNMNWGQODJWABC-MAYUJHHQSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNc4c5 c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)CCC(C(=O) O)N)O)O)N; O=C(O)C(N)CCN(CC1OC(n2cnc3c(N )ncnc32)C(O)C1O)CCCNc1ncnc2c1ncn2C1OC(CO )C(O)C1O; N[C@@H](CCN(CCCNc1ncnc2n(cnc12 )C3OC(CO)C(O)C3O)C[C@H]4O[C@H]([C@H](O)[ C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O; c1nc(c2 c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3) CN(CCCNc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@ @H]([C@H](O6)CO)O)O)CC[C@@H](C(=O)O)N)O) O)N; N[CH](CCN(CCCNc1ncnc2n(cnc12)C3OC(C O)C(O)C3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cn c6c(N)ncnc56)C(O)=O |
(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7~{H}-purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid |
| 27921 |  I0D CHEMBL4101945 |
2 | C15 H17 Cl N4 O | InChI=1S/C15H17ClN4O/c1-1 9-7-6-11-10(9-19)4-3-5-12 (11)18-13-8-17-20(2)15(21 )14(13)16/h3-5,8,18H,6-7, 9H2,1-2H3; YJJYUKCKKSVTAG-UHFFFAOYSA-N |
CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3; CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1 |
4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one |
| 27922 |  I0E |
1 | C19 H26 N4 O4 | InChI=1S/C19H26N4O4/c1-3- 14-16(17(20)23-19(21)22-1 4)27-10-6-9-26-15-8-5-4-7 -13(15)11-12(2)18(24)25/h 4-5,7-8,12H,3,6,9-11H2,1- 2H3,(H,24,25)(H4,20,21,22 ,23)/t12-/m0/s1; ZLMWHEULHKTIRM-LBPRGKRZSA-N |
CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O ; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C (O)=O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@ H](C)C(O)=O; CCc1c(c(nc(n1)N)N)OCCCOc2cc ccc2C[C@H](C)C(=O)O; CCc1c(c(nc(n1)N)N)O CCCOc2ccccc2CC(C)C(=O)O |
(2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid |
| 27923 |  I0F |
1 | C18 H23 N3 O6 | InChI=1S/C18H23N3O6/c1-21 (2)12-5-3-10(4-6-12)7-11( 8-19)17(26)20-18-16(25)15 (24)14(23)13(9-22)27-18/h 3-7,13-16,18,22-25H,9H2,1 -2H3,(H,20,26)/b11-7+/t13 -,14-,15+,16-,18-/m1/s1; QKTHDRCOMWPULY-NBXQZZMVSA-N |
CN(C)c1ccc(cc1)C=C(C#N)C(=O)NC2C(C(C(C(O 2)CO)O)O)O; CN(C)c1ccc(cc1)C=C(C#N)C(=O) N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O; CN( C)c1ccc(cc1)/C=C(\C#N)/C(=O)N[C@H]2[C@@H ]([C@H]([C@@H]([C@H](O2)CO)O)O)O; CN(C)c 1ccc(cc1)/C=C(C#N)/C(=O)N[C@@H]2O[C@H](C O)[C@@H](O)[C@H](O)[C@H]2O |
2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide |
| 27924 |  I0G CHEMBL278703 DB07933 ZINC000012353762 |
6 | C18 H18 O3 | InChI=1S/C18H18O3/c19-12- 6-4-11(5-7-12)18-15-3-1-2 -14(15)16-10-13(20)8-9-17 (16)21-18/h4-10,14-15,18- 20H,1-3H2/t14-,15+,18+/m1 /s1; XIESSJVMWNJCGZ-VKJFTORMSA-N |
c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O; c1cc( ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O ; Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[C H]24; Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@ H]4CCC[C@H]24; Oc1ccc(cc1)C4Oc2c(cc(O)cc 2)C3CCCC34 |
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL |
| 27925 |  I0H |
1 | C12 H18 F N6 O6 P | InChI=1S/C12H18FN6O6P/c1- 12(13)7(20)5(3-24-26(21,2 2)23)25-10(12)19-4-16-6-8 (15-2)17-11(14)18-9(6)19/ h4-5,7,10,20H,3H2,1-2H3,( H2,21,22,23)(H3,14,15,17, 18)/t5-,7-,10-,12-/m1/s1; SJCUNPMCBONQDJ-GSWPYSDESA-N |
CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)( O)=O)[CH](O)[C]3(C)F; CNc1nc(N)nc2n(cnc1 2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[ C@@]3(C)F; CC1(C(C(OC1n2cnc3c2nc(nc3NC)N )COP(=O)(O)O)O)F; C[C@]1([C@@H]([C@H](O[ C@H]1n2cnc3c2nc(nc3NC)N)COP(=O)(O)O)O)F |
[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 27926 |  I0I CHEMBL5197877 |
4 | C30 H34 N4 O2 | InChI=1S/C30H34N4O2/c1-20 (2)30(4)19-26(35)34(29(31 )33-30)27(23-14-9-6-10-15 -23)24-16-11-17-25(18-24) 28(36)32-21(3)22-12-7-5-8 -13-22/h5-18,20-21,27H,19 H2,1-4H3,(H2,31,33)(H,32, 36)/t21-,27+,30-/m0/s1; GYWZRASVOLJLOW-HAALKUMUSA-N |
CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC( C)(CC1=O)C(C)C)c1ccccc1; CC(C)C1(CC(=O)N (C(=N)N1)C(c2ccccc2)c3cccc(c3)C(=O)NC(C) c4ccccc4)C; [H]/N=C/1\N[C@](CC(=O)N1[C@H ](c2ccccc2)c3cccc(c3)C(=O)N[C@@H](C)c4cc ccc4)(C)C(C)C; CC(C)[C]1(C)CC(=O)N([CH]( c2ccccc2)c3cccc(c3)C(=O)N[CH](C)c4ccccc4 )C(=N)N1; CC(C)[C@]1(C)CC(=O)N([C@H](c2c cccc2)c3cccc(c3)C(=O)N[C@@H](C)c4ccccc4) C(=N)N1 |
3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide |
| 27927 |  I0J |
1 | C24 H29 N3 O2 | InChI=1S/C24H29N3O2/c25-2 4-26-22-16-19(11-6-2-5-10 -18-8-3-1-4-9-18)13-14-21 (22)23(28)27(24)17-20-12- 7-15-29-20/h1,3-4,8-9,13- 14,16,20H,2,5-7,10-12,15, 17H2,(H2,25,26)/t20-/m1/s 1; RDQORSXQWHKSAX-HXUWFJFHSA-N |
NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH] 4CCCO4; c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N( C3=O)CC4CCCO4)N; NC1=Nc2cc(CCCCCc3ccccc3 )ccc2C(=O)N1C[C@H]4CCCO4; c1ccc(cc1)CCCC Cc2ccc3c(c2)N=C(N(C3=O)C[C@H]4CCCO4)N |
2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one |
| 27928 |  I0K CHEMBL1950809 ZINC000003995935 |
2 | C15 H13 N O2 | InChI=1S/C15H13NO2/c16-10 -13(12-3-7-15(18)8-4-12)9 -11-1-5-14(17)6-2-11/h1-8 ,13,17-18H,9H2/t13-/m1/s1; GHZHWDWADLAOIQ-CYBMUJFWSA-N |
c1cc(ccc1CC(C#N)c2ccc(cc2)O)O; c1cc(ccc1 C[C@H](C#N)c2ccc(cc2)O)O; Oc1ccc(C[CH](C #N)c2ccc(O)cc2)cc1; Oc1ccc(C[C@H](C#N)c2 ccc(O)cc2)cc1 |
(2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile |
| 27929 |  I0L CHEMBL5171401 |
3 | C29 H36 N4 O4 | InChI=1S/C29H36N4O4/c1-5- 29(6-2)17-25(34)33(27(30) 32-29)22-13-14-36-23-12-1 1-18(15-20(22)23)26(35)31 -21-16-28(3,4)37-24-10-8- 7-9-19(21)24/h7-12,15,21- 22H,5-6,13-14,16-17H2,1-4 H3,(H2,30,32)(H,31,35)/t2 1-,22+/m0/s1; ZSZSSSHEMYULPX-FCHUYYIVSA-N |
CCC1(CC)CC(=O)N([CH]2CCOc3ccc(cc23)C(=O) N[CH]4CC(C)(C)Oc5ccccc45)C(=N)N1; CCC1(C C)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@ H]4CC(C)(C)Oc5ccccc45)C(=N)N1; [H]/N=C/1 \NC(CC(=O)N1[C@@H]2CCOc3c2cc(cc3)C(=O)N[ C@H]4CC(Oc5c4cccc5)(C)C)(CC)CC; N=C1NC(C C)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC (C)(C)Oc2ccccc21; CCC1(CC(=O)N(C(=N)N1)C 2CCOc3c2cc(cc3)C(=O)NC4CC(Oc5c4cccc5)(C) C)CC |
(4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide |
| 27930 |  I0M |
1 | C27 H32 Cl2 N6 O4 | InChI=1S/C27H30Cl2N6O4/c1 -33-4-6-35(7-5-33)27-30-1 3-23(14-31-27)39-25-9-18( 15-34-3-2-22(16-34)38-17- 26(36)37)8-24(32-25)19-10 -20(28)12-21(29)11-19/h8- 14,22H,2-7,15-17H2,1H3,(H ,36,37)/p+2/t22-/m0/s1; NPVPASPENGAFSC-QFIPXVFZSA-P |
C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4c c(cc(c4)Cl)Cl)C[NH+]5CC[C@@H](C5)OCC(=O) O; C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3) c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(C5)OCC(=O)O; C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@ @H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)c n2; C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC [CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5) cn2 |
2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid |
| 27931 |  I0N |
2 | C24 H26 Cl N O4 | InChI=1S/C24H26ClNO4/c1-3 0-23(29)21(27)15-22(28)24 (16-18-7-9-20(25)10-8-18) 11-13-26(14-12-24)17-19-5 -3-2-4-6-19/h2-10,15,27H, 11-14,16-17H2,1H3/b21-15-; QGXILXUBWNCVNY-QNGOZBTKSA-N |
COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)C c3ccc(cc3)Cl)/O; COC(=O)C(=CC(=O)C1(CCN( CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O; COC(=O)\C (O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(C l)cc3; COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2c cccc2)Cc3ccc(Cl)cc3 |
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate |
| 27932 |  I0O |
2 | C50 H84 N O7 P | InChI=1S/C50H84NO7P/c1-38 (2)19-11-20-39(3)21-12-22 -40(4)23-13-24-41(5)25-14 -26-42(6)27-15-28-43(7)29 -16-30-44(8)31-17-32-45(9 )33-18-34-46(10)35-36-57- 59(54,55)58-50-49(53)48(5 2)47(51)37-56-50/h19,21,2 3,25,27,29,31,33,35,47-50 ,52-53H,11-18,20,22,24,26 ,28,30,32,34,36-37,51H2,1 -10H3,(H,54,55)/b39-21+,4 0-23+,41-25+,42-27-,43-29 -,44-31-,45-33+,46-35+/t4 7-,48-,49+,50-/m0/s1; GWCJFQXZVUXOPR-BFSVMLBVSA-N |
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC (\C)=C/CCC(\C)=C/CCC(\C)=C/CC/C(C)=C/CC/ C(C)=C/CO[P](O)(=O)O[C@@H]1OC[C@H](N)[C@ H](O)[C@H]1O; CC(=CCCC(=CCCC(=CCCC(=CCCC (=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1 C(C(C(CO1)N)O)O)C)C)C)C)C)C)C)C)C; CC(=C CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\ CC/C(=C\CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H] 1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/ C)/C)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=C CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=C CCC(C)=CCO[P](O)(=O)O[CH]1OC[CH](N)[CH]( O)[CH]1O; OP(=O)(OC1OCC(N)C(O)C1O)OC\C=C (/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C (\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C (/C)C |
4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose |
| 27933 |  I0P CHEMBL282059 ZINC000004099162 |
4 | C6 H16 O18 P4 | InChI=1S/C6H16O18P4/c7-1- 2(8)4(22-26(12,13)14)6(24 -28(18,19)20)5(23-27(15,1 6)17)3(1)21-25(9,10)11/h1 -8H,(H2,9,10,11)(H2,12,13 ,14)(H2,15,16,17)(H2,18,1 9,20)/t1-,2+,3-,4-,5+,6+/ m1/s1; MRVYFOANPDTYBY-YORTWTKJSA-N |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O )(O)O)OP(=O)(O)O)O)O; [C@H]1([C@@H]([C@H ]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)( O)O)OP(=O)(O)O)OP(=O)(O)O)O)O; O[CH]1[CH ](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O) [CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O; O[C @@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O [P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O [P](O)(O)=O; O=P(OC1C(OP(=O)(O)O)C(O)C(O )C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O |
D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE |
| 27934 |  I0Q |
1 | C33 H42 Cl2 N7 O4 | InChI=1S/C33H41Cl2N7O4/c1 -22(32(44)45)3-6-40-9-11- 42(12-10-40)33-37-19-29(2 0-38-33)46-31-14-25(13-30 (39-31)26-15-27(34)17-28( 35)16-26)21-41-7-4-24(5-8 -41)18-36-23(2)43/h13-17, 19-20,22,24H,3-12,18,21H2 ,1-2H3,(H,36,43)(H,44,45) /p+1/t22-/m1/s1; GOXVJENOKGAJKU-JOCHJYFZSA-O |
C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+] 4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5 )cn2)C([O-])=O; CC(CC[NH+]1CCN(CC1)c2ncc (cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+] 5CCC(CC5)CNC(=O)C)C(=O)[O-]; C[C@H](CC[N H+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(c c(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O) [O-]; C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc (C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)c c(Cl)c5)cn2)C([O-])=O |
(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate |
| 27935 |  I0R |
8 | C16 H14 N4 O2 S | InChI=1S/C16H14N4O2S/c1-9 -18-15-14(23-9)12-7-17-20 (16(22)13(12)19(15)2)8-10 -3-5-11(21)6-4-10/h3-7,21 H,8H2,1-2H3; NQVFGWFRBBZGQE-UHFFFAOYSA-N |
Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc1 2; Cc1nc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccc (cc4)O; Cn1c2nc(C)sc2c3C=NN(Cc4ccc(O)cc4 )C(=O)c13 |
6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
| 27936 |  I0S CHEMBL2070953 |
23 | C23 H25 N3 O4 S2 | InChI=1S/C23H25N3O4S2/c1- 16-6-12-19(13-7-16)32(28, 29)26-14-4-3-5-21(26)22(2 7)25-23-24-20(15-31-23)17 -8-10-18(30-2)11-9-17/h6- 13,15,21H,3-5,14H2,1-2H3, (H,24,25,27); OXQNLLVUVDAEHC-UHFFFAOYSA-N |
COc1ccc(cc1)c2csc(NC(=O)[CH]3CCCCN3[S](= O)(=O)c4ccc(C)cc4)n2; COc1ccc(cc1)c2csc( NC(=O)[C@H]3CCCCN3[S](=O)(=O)c4ccc(C)cc4 )n2; O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1 S(=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)S(=O)(= O)N2CCCCC2C(=O)Nc3nc(cs3)c4ccc(cc4)OC; C c1ccc(cc1)S(=O)(=O)[N@]2CCCC[C@@H]2C(=O) Nc3nc(cs3)c4ccc(cc4)OC |
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide |
| 27937 |  I0T |
1 | C32 H42 Cl2 N6 O3 | InChI=1S/C32H40Cl2N6O3/c1 -23(41)35-20-24-5-7-39(8- 6-24)22-25-15-30(26-17-27 (33)19-28(34)18-26)37-32( 16-25)43-29-3-4-31(36-21- 29)40-11-9-38(10-12-40)13 -14-42-2/h3-4,15-19,21,24 H,5-14,20,22H2,1-2H3,(H,3 5,41)/p+2; AUPHEGBHBGKBKL-UHFFFAOYSA-P |
COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC (CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 ; CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3c cc(nc3)N4CC[NH+](CC4)CCOC)c5cc(cc(c5)Cl) Cl |
N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide |
| 27938 |  I0U CHEMBL5420656 |
1 | C22 H25 Br N4 O2 | InChI=1S/C22H25BrN4O2/c1- 14-9-17(13-25(3)22(14)29) 21-24-19-10-18(23)6-7-20( 19)27(21)12-16-5-4-8-26(1 1-16)15(2)28/h6-7,9-10,13 ,16H,4-5,8,11-12H2,1-3H3/ t16-/m1/s1; TWBOQOYETRQSEE-MRXNPFEDSA-N |
CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH] 4CCCN(C4)C(C)=O; CC1=CC(=CN(C1=O)C)c2nc3 cc(ccc3n2CC4CCCN(C4)C(=O)C)Br; CC1=CC(=C N(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C (=O)C)Br; CN1C=C(C=C(C)C1=O)c2nc3cc(Br)c cc3n2C[C@@H]4CCCN(C4)C(C)=O |
5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one |
| 27939 |  I0V CHEMBL4297509 DB06374 |
1 | C30 H38 N2 O2 | InChI=1S/C30H38N2O2/c1-4- 31-17-16-22-6-8-23(9-7-22 )21-32(5-2)30-20-28(34-3) 14-15-29(30)26-11-10-25-1 9-27(33)13-12-24(25)18-26 /h6-9,12-15,19-20,26,31,3 3H,4-5,10-11,16-18,21H2,1 -3H3/t26-/m1/s1; SIFNOOUKXBRGGB-AREMUKBSSA-N |
CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[CH]3CCc4cc (O)ccc4C3)cc1; CCNCCc1ccc(cc1)CN(CC)c2cc (ccc2[C@@H]3CCc4cc(ccc4C3)O)OC; CCNCCc1c cc(CN(CC)c2cc(OC)ccc2[C@@H]3CCc4cc(O)ccc 4C3)cc1; CCNCCc1ccc(cc1)CN(CC)c2cc(ccc2C 3CCc4cc(ccc4C3)O)OC; CCNCCc1ccc(cc1)CN(C C)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1 |
(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol |
| 27940 |  I0W |
1 | C32 H39 Cl2 N6 O4 | InChI=1S/C32H38Cl2N6O4/c1 -22(41)35-19-23-4-7-39(8- 5-23)21-24-14-29(25-16-26 (33)18-27(34)17-25)37-31( 15-24)44-28-2-3-30(36-20- 28)40-12-10-38(11-13-40)9 -6-32(42)43/h2-3,14-18,20 ,23H,4-13,19,21H2,1H3,(H, 35,41)(H,42,43)/p+1; YLKNCNAEPRSZSL-UHFFFAOYSA-O |
CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3ccc (nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c 5)Cl)Cl; CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3 ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2) c5cc(Cl)cc(Cl)c5 |
3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate |
| 27941 |  I0X ZINC000058632829 |
1 | C31 H34 N4 O5 | InChI=1S/C31H34N4O5/c1-31 (2,3)40-25-16-14-23(15-17 -25)18-26(28(36)20-33-32) 34-29(37)27(19-22-10-6-4- 7-11-22)35-30(38)39-21-24 -12-8-5-9-13-24/h4-17,20, 26-27H,18-19,21H2,1-3H3,( H,34,37)(H,35,38)/t26-,27 -/m0/s1; CGONKNHDBTYOOC-SVBPBHIXSA-N |
CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](Cc2ccccc 2)NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1; O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)\\C=[N+] =[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3; CC (C)(C)Oc1ccc(cc1)CC(C(=O)C=[N+]=[N-])NC( =O)C(Cc2ccccc2)NC(=O)OCc3ccccc3; CC(C)(C )Oc1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC( =O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3; CC( C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2 )NC(=O)OCc3ccccc3)C(=O)C=[N+]=[N-])cc1 |
Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide; Z-Phe-Tyr(t-Bu)-diazomethylketone |
| 27942 |  I0Y ZINC000098209014 |
1 | C31 H36 N2 O6 | InChI=1S/C31H36N2O6/c1-31 (2,3)39-25-16-14-23(15-17 -25)18-26(28(35)20-34)32- 29(36)27(19-22-10-6-4-7-1 1-22)33-30(37)38-21-24-12 -8-5-9-13-24/h4-17,26-27, 34H,18-21H2,1-3H3,(H,32,3 6)(H,33,37)/t26-,27-/m0/s 1; DKORZCNOWZIKDV-SVBPBHIXSA-N |
CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)NC(=O )[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3; O=C(O Cc1ccccc1)NC(C(=O)NC(C(=O)CO)Cc2ccc(OC(C )(C)C)cc2)Cc3ccccc3; CC(C)(C)Oc1ccc(cc1) CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3c cccc3; CC(C)(C)Oc1ccc(C[CH](NC(=O)[CH](C c2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1; C C(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc c2)NC(=O)OCc3ccccc3)C(=O)CO)cc1 |
Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide; Z-Phe-Tyr(OBut)-COCHO |
| 27943 |  I0Z CHEMBL5405343 |
1 | C29 H39 N5 O2 | InChI=1S/C29H39N5O2/c1-20 (2)32-14-11-23(12-15-32)2 9(36)33-13-7-8-22(17-33)1 8-34-26-10-6-5-9-25(26)30 -27(34)24-16-21(3)28(35)3 1(4)19-24/h5-6,9-10,16,19 -20,22-23H,7-8,11-15,17-1 8H2,1-4H3/t22-/m1/s1; WSHVXKCBHNIVJO-JOCHJYFZSA-N |
CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4c cccc4nc3C5=CN(C)C(=O)C(=C5)C; CC(C)N1CCC (CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5= CN(C)C(=O)C(=C5)C; CC1=CC(=CN(C1=O)C)c2n c3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5 )C(C)C; CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C C4CCCN(C4)C(=O)C5CCN(CC5)C(C)C |
1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one |
| 27944 |  I10 DB04244 ZINC000003870500 |
1 | C26 H31 N3 O4 S | InChI=1S/C26H31N3O4S/c1-1 9(2)15-24(22-12-8-11-21(1 6-22)20-9-4-3-5-10-20)26( 31)28-17-23(30)18-29-34(3 2,33)25-13-6-7-14-27-25/h 3-14,16,19,23-24,29-30H,1 5,17-18H2,1-2H3,(H,28,31) /t23-,24-/m1/s1; YCDHZDINQZLSRR-DNQXCXABSA-N |
CC(C)CC(c1cccc(c1)c2ccccc2)C(=O)NCC(CNS( =O)(=O)c3ccccn3)O; CC(C)C[C@H](c1cccc(c1 )c2ccccc2)C(=O)NC[C@H](CNS(=O)(=O)c3cccc n3)O; O=S(=O)(c1ncccc1)NCC(O)CNC(=O)C(c3 cccc(c2ccccc2)c3)CC(C)C; CC(C)C[C@@H](C( =O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cc cc(c2)c3ccccc3; CC(C)C[CH](C(=O)NC[CH](O )CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc 3 |
1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE |
| 27945 |  I11 DB07934 |
1 | C22 H36 N5 O4 S | InChI=1S/C22H35N5O4S/c28- 21(17-25-32(30,31)19-7-3- 1-4-8-19)26-20(22(29)27-1 5-5-2-6-16-27)11-14-24-18 -9-12-23-13-10-18/h9-10,1 2-13,19-20,25H,1-8,11,14- 17H2,(H,23,24)(H,26,28)/p +1/t20-/m1/s1; KMUXFASJKPVMGU-HXUWFJFHSA-O |
c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O )CNS(=O)(=O)C3CCCCC3; O=C(CN[S](=O)(=O)C 1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCC CC3; O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2C CCCC2)CCNc3cc[nH+]cc3; c1c[nH+]ccc1NCCC( C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3; O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2c c[nH+]cc2)C(=O)N3CCCCC3 |
[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE |
| 27946 |  I12 DB04710 ZINC000014881295 |
4 | C30 H46 N6 O8 | InChI=1S/C30H46N6O8/c1-8- 43-24(37)10-9-21(15-20-11 -12-31-27(20)39)33-28(40) 22(13-16(2)3)34-30(42)25( 17(4)5)35-26(38)19(7)32-2 9(41)23-14-18(6)44-36-23/ h9-10,14,16-17,19-22,25H, 8,11-13,15H2,1-7H3,(H,31, 39)(H,32,41)(H,33,40)(H,3 4,42)(H,35,38)/b10-9+/t19 -,20-,21+,22-,25-/m0/s1; LIVSSCDUYUOZEL-GLXPMXKMSA-N |
CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[ C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H ](C)NC(=O)c2cc(on2)C; CCOC(=O)/C=C/[C@H] (C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(= O)[C@@H](NC(=O)[C@H](C)NC(=O)c2cc(C)on2) C(C)C; O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(\C =C\C(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C) c2noc(c2)C; CCOC(=O)C=C[CH](C[CH]1CCNC1= O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH ](C)NC(=O)c2cc(C)on2)C(C)C; CCOC(=O)C=CC (CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C )NC(=O)C(C)NC(=O)c2cc(on2)C |
N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE; (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER |
| 27947 |  I13 CHEMBL2178623 ZINC000095574545 |
8 | C20 H24 Cl N5 O4 | InChI=1S/C20H24ClN5O4/c1- 13(25-30-10-9-22)14-5-4-6 -15(11-14)20(2,3)24-19(27 )23-16-7-8-17(21)18(12-16 )26(28)29/h4-8,11-12H,9-1 0,22H2,1-3H3,(H2,23,24,27 )/b25-13+; MAIRRISEQUGPIE-DHRITJCHSA-N |
C/C(=N\OCCN)/c1cccc(c1)C(C)(C)NC(=O)Nc2c cc(c(c2)[N+](=O)[O-])Cl; CC(=N/OCCN)\c1c ccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]( [O-])=O; O=[N+]([O-])c1cc(ccc1Cl)NC(=O)N C(c2cccc(\C(=N\OCCN)C)c2)(C)C; CC(=NOCCN )c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+] (=O)[O-])Cl; CC(=NOCCN)c1cccc(c1)C(C)(C) NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O |
1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea |
| 27948 |  I14 |
2 | C20 H21 N5 O2 | InChI=1S/C20H21N5O2/c1-13 -4-7-17(24-14(2)26)10-15( 13)5-6-16-11-25(8-9-27-3) 20-18(16)19(21)22-12-23-2 0/h4,7,10-12H,8-9H2,1-3H3 ,(H,24,26)(H2,21,22,23); JQKPZHMYPLLZEN-UHFFFAOYSA-N |
c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O )C)ncn3; COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C) c3c(N)ncnc13; Cc1ccc(cc1C#Cc2cn(c3c2c(nc n3)N)CCOC)NC(=O)C |
N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide |
| 27949 |  I15 CHEMBL473119 DB07935 ZINC000040915356 |
2 | C16 H9 F N4 O | InChI=1S/C16H9FN4O/c1-9-1 5-14(21-20-9)3-2-13(17)16 (15)22-12-5-10(7-18)4-11( 6-12)8-19/h2-6H,1H3,(H,20 ,21); JYAHFMKZJRVTDT-UHFFFAOYSA-N |
Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n 1; N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c 3; Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N )c12 |
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile |
| 27950 |  I16 CHEMBL4862353 |
2 | C27 H29 N5 O | InChI=1S/C27H29N5O/c28-15 -19-1-3-22(4-2-19)26-27(2 3-7-5-21(6-8-23)24-11-14- 33-18-24)32-25(17-31-26)3 0-16-20-9-12-29-13-10-20/ h1-8,11,14,17-18,20,29H,9 -10,12-13,15-16,28H2,(H,3 0,32); INAQUPORVOZIIL-UHFFFAOYSA-N |
c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc( cc4)c5ccoc5; NCc1ccc(cc1)c2ncc(nc2c4ccc( c3ccoc3)cc4)NCC5CCNCC5; NCc1ccc(cc1)c2nc c(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5 |
5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine |
| 27951 |  I17 CHEMBL150261 DB04288 |
1 | C23 H31 N7 | InChI=1S/C23H31N7/c24-17- 10-12-18(13-11-17)27-23-2 8-21(25-14-16-6-2-1-3-7-1 6)20-22(29-23)30(15-26-20 )19-8-4-5-9-19/h1-3,6-7,1 5,17-19H,4-5,8-14,24H2,(H 2,25,27,28,29)/t17-,18-; JTVILUUAQWQWBK-IYARVYRRSA-N |
N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4n cn(C5CCCC5)c4n2; N[CH]1CC[CH](CC1)Nc2nc( NCc3ccccc3)c4ncn(C5CCCC5)c4n2; n1c(c3ncn (c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5; c 1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn 3)C5CCCC5 |
2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE |
| 27952 |  I18 CHEMBL2407608 ZINC000095921067 |
2 | C16 H14 Cl2 N2 | InChI=1S/C16H14Cl2N2/c1-1 0-19-15(11-2-6-13(17)7-3- 11)16(20-10)12-4-8-14(18) 9-5-12/h2-9,15-16H,1H3,(H ,19,20)/t15-,16+; VLUCXJXOZXEFPA-IYBDPMFKSA-N |
CC1=N[C@H]([C@H](N1)c2ccc(Cl)cc2)c3ccc(C l)cc3; CC1=N[C@H]([C@H](N1)c2ccc(cc2)Cl) c3ccc(cc3)Cl; CC1=N[CH]([CH](N1)c2ccc(Cl )cc2)c3ccc(Cl)cc3; Clc1ccc(cc1)C3N=C(NC3 c2ccc(Cl)cc2)C; CC1=NC(C(N1)c2ccc(cc2)Cl )c3ccc(cc3)Cl |
(4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole |
| 27953 |  I19 CHEMBL460102 DB07936 ZINC000035261946 |
1 | C24 H30 F N7 O | InChI=1S/C24H30FN7O/c1-15 (2)32-16(3)26-13-21(32)22 -20(25)12-27-24(29-22)28- 18-8-6-17(7-9-18)23(33)31 -11-10-19(14-31)30(4)5/h6 -9,12-13,15,19H,10-11,14H 2,1-5H3,(H,27,28,29)/t19- /m0/s1; BACSZMCLZIDTIO-IBGZPJMESA-N |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC [C@@H](C4)N(C)C)ncc2F; O=C(N1CCC(N(C)C)C 1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C) C; Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3) C(=O)N4CCC(C4)N(C)C)F; CC(C)n1c(C)ncc1c2 nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc 2F; Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3 )C(=O)N4CC[C@@H](C4)N(C)C)F |
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine |
| 27954 |  I1A |
1 | C23 H29 N O6 | InChI=1S/C23H29NO6/c1-8-1 3-23(19(25)28-6,20(26)29- 7)14-17-15(2)24(21(27)30- 22(3,4)5)18-12-10-9-11-16 (17)18/h8-12H,1,13-14H2,2 -7H3; VQJBZVFHBQAIGG-UHFFFAOYSA-N |
COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c 2ccccc12)C(=O)OC; Cc1c(c2ccccc2n1C(=O)OC (C)(C)C)CC(CC=C)(C(=O)OC)C(=O)OC |
dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate |
| 27955 |  I1B CHEMBL5402584 ZINC000002024903 |
1 | C10 H9 N3 S | InChI=1S/C10H9N3S/c1-6-3- 7(2)9-8(4-6)14-10-12-11-5 -13(9)10/h3-5H,1-2H3; OSXXJJFPJYFCPT-UHFFFAOYSA-N |
Cc1cc(c2c(c1)sc3n2cnn3)C; Cc1cc(C)c2n3cn nc3sc2c1 |
6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole; 5,7-Dimethyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole |
| 27956 |  I1C |
0 | C15 H16 I N3 O5 | InChI=1S/C15H16IN3O5/c1-7 (20)13(17)14-18-10(15(24) 19(14)6-12(22)23)5-8-2-3- 11(21)9(16)4-8/h2-5,7,13, 20-21H,6,17H2,1H3,(H,22,2 3)/b10-5-/t7-,13+/m1/s1; ZPZMHDRWOHPDFV-QHUHAOFSSA-N |
C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)I)O)/ C(=O)N1CC(=O)O)N)O; C[CH](O)[CH](N)C1=NC (=Cc2ccc(O)c(I)c2)C(=O)N1CC(O)=O; C(O)(C )C(C2=NC(=[C@H]c1cc(I)c(cc1)O)C(N2CC(O)= O)=O)N; CC(C(C1=NC(=Cc2ccc(c(c2)I)O)C(=O )N1CC(=O)O)N)O; C[C@@H](O)[C@H](N)C1=NC( =C\c2ccc(O)c(I)c2)/C(=O)N1CC(O)=O |
{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 27957 |  I1D |
2 | C15 H12 Cl N O2 | InChI=1S/C15H12ClNO2/c16- 15-8-14(19)6-3-11(15)7-12 (9-17)10-1-4-13(18)5-2-10 /h1-6,8,12,18-19H,7H2/t12 -/m0/s1; NDFNTIQEFMPFJY-LBPRGKRZSA-N |
c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc( cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N; c1cc(ccc1 [C@@H](Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(cc1) [CH](Cc2ccc(O)cc2Cl)C#N |
(2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile |
| 27958 |  I1E CHEMBL193446 ZINC000001747833 |
2 | C9 H10 O | InChI=1S/C9H10O/c1-2-9(10 )8-6-4-3-5-7-8/h3-7H,2H2, 1H3; KRIOVPPHQSLHCZ-UHFFFAOYSA-N |
CCC(=O)c1ccccc1; O=C(c1ccccc1)CC | 1-phenylpropan-1-one; 1-phenyl-2-propen-1-one, bound form |
| 27959 |  I1F CHEMBL4078717 |
8 | C25 H25 N7 O6 | InChI=1S/C25H25N7O6/c26-2 3(27)16-3-5-17(6-4-16)24( 35)28-21(11-15-1-7-19(8-2 -15)32(37)38)25(36)30-10- 9-20-18(12-30)13-31(29-20 )14-22(33)34/h1-8,13,21H, 9-12,14H2,(H3,26,27)(H,28 ,35)(H,33,34)/t21-/m0/s1; ZQZLGBZLYCAJEL-NRFANRHFSA-N |
N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]( [O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O; c1c c(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)N C(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-]; [H]/ N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[ N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C 3)\N; NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc( cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)c c4C3; NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2cc c(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O )cc4C3 |
{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid |
| 27960 |  I1G |
1 | C31 H38 Cl2 N7 O4 | InChI=1S/C31H37Cl2N7O4/c1 -21(41)34-17-22-2-5-39(6- 3-22)20-23-12-28(24-14-25 (32)16-26(33)15-24)37-29( 13-23)44-27-18-35-31(36-1 9-27)40-10-8-38(9-11-40)7 -4-30(42)43/h12-16,18-19, 22H,2-11,17,20H2,1H3,(H,3 4,41)(H,42,43)/p+1; DIZGFRSKRZZKAK-UHFFFAOYSA-O |
CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc (nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c 5)Cl)Cl; CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3 cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2) c5cc(Cl)cc(Cl)c5 |
3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate |
| 27961 |  I1H CHEMBL96434 ZINC000013643398 |
1 | C27 H29 Cl2 N3 O3 | InChI=1S/C27H29Cl2N3O3/c1 -34-25-5-3-21(16-26(25)35 -15-10-20-2-4-22(28)17-24 (20)29)27(33)31-18-19-8-1 3-32(14-9-19)23-6-11-30-1 2-7-23/h2-7,11-12,16-17,1 9H,8-10,13-15,18H2,1H3,(H ,31,33); UVSAHJWEJXWVGO-UHFFFAOYSA-N |
Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NC C4CCN(c3ccncc3)CC4; COc1ccc(cc1OCCc2ccc( cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4; COc1 ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC 3)c4ccncc4 |
3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE |
| 27962 |  I1I |
2 | C15 H12 Cl N O2 | InChI=1S/C15H12ClNO2/c16- 15-8-14(19)6-3-11(15)7-12 (9-17)10-1-4-13(18)5-2-10 /h1-6,8,12,18-19H,7H2/t12 -/m1/s1; NDFNTIQEFMPFJY-GFCCVEGCSA-N |
c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc( cc1)[C@H](Cc2ccc(O)cc2Cl)C#N; c1cc(ccc1[ C@H](Cc2ccc(cc2Cl)O)C#N)O; Oc1ccc(cc1)[C H](Cc2ccc(O)cc2Cl)C#N |
(2~{S})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile |
| 27963 |  I1J ZINC000005496914 |
1 | C3 H6 O S2 | InChI=1S/C3H6OS2/c4-3(1-5 )2-6/h5-6H,1-2H2; QCBZCEKWIGTIMT-UHFFFAOYSA-N |
C(C(=O)CS)S; SCC(=O)CS | 1,3-bis(sulfanyl)propan-2-one |
| 27964 |  I1K |
1 | C29 H43 N11 O4 | InChI=1S/C29H43N11O4/c30- 25-22-26(36-17-35-25)40(1 8-37-22)27-24(42)23(41)21 (44-27)16-39(13-6-11-32-2 8(31)38-20-9-4-5-10-20)14 -12-33-29(43)34-15-19-7-2 -1-3-8-19/h1-3,7-8,17-18, 20-21,23-24,27,41-42H,4-6 ,9-16H2,(H2,30,35,36)(H3, 31,32,38)(H2,33,34,43)/t2 1-,23-,24-,27-/m1/s1; BGNWKEZAKOEUDI-VBHAUSMQSA-N |
[H]/N=C(\NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O )O)/NC5CCCC5; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccc cc5)[C@@H](O)[C@H]3O; c1ccc(cc1)CNC(=O)N CCN(CCCNC(=N)NC2CCCC2)CC3C(C(C(O3)n4cnc5 c4ncnc5N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH] (CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5 )[CH](O)[CH]3O; N=C(NC1CCCC1)NCCCN(CCNC( =O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O )C1O |
5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine |
| 27965 |  I1L |
2 | C3 H7 N6 O | InChI=1S/C3H6N6O/c4-5-3(1 0)1-2-6-8-9-7-2/h1,4H2,(H ,5,10)(H,6,7,8,9)/p+1; TWKUAKLZOIABHJ-UHFFFAOYSA-O |
C(c1n[nH]nn1)C(=O)N[NH3+]; [NH3+]NC(=O)C c1n[nH]nn1 |
[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium |
| 27966 |  I1M |
2 | C15 H12 Cl N O2 | InChI=1S/C15H12ClNO2/c16- 15-8-13(19)5-6-14(15)11(9 -17)7-10-1-3-12(18)4-2-10 /h1-6,8,11,18-19H,7H2/t11 -/m0/s1; PQFVBUHUFFSLPG-NSHDSACASA-N |
c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O; Oc1ccc( C[C@@H](C#N)c2ccc(O)cc2Cl)cc1; Oc1ccc(C[ CH](C#N)c2ccc(O)cc2Cl)cc1; c1cc(ccc1C[C@ @H](C#N)c2ccc(cc2Cl)O)O |
(2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile |
| 27967 |  I1N CHEMBL1233489 |
2 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2(8 )4(10)6(12)5(11)3(1)9/h1- 5,7-11H/t1-,2-,3+,4-,5-/m 0/s1; VYEGBDHSGHXOGT-REJXVDBHSA-N |
C1(C(C(C(=O)C(C1O)O)O)O)O; O[C@H]1[C@H]( O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O; C1([C@ @H]([C@@H](C(=O)[C@H]([C@@H]1O)O)O)O)O; O=C1C(O)C(O)C(O)C(O)C1O; O[CH]1[CH](O)[C H](O)C(=O)[CH](O)[CH]1O |
(2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE |
| 27968 |  I1P CHEMBL515515 ZINC000014945899 |
1 | C21 H24 N8 O2 S | InChI=1S/C21H24N8O2S/c1-2 8(2)14-4-12-25-32(30,31)1 7-8-6-16(7-9-17)26-21-22- 13-10-18(27-21)19-15-23-2 0-5-3-11-24-29(19)20/h3,5 -11,13,15,25H,4,12,14H2,1 -2H3,(H,22,26,27); BBZUBCUIVIEBCP-UHFFFAOYSA-N |
O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c 3cnc4cccnn34; CN(C)CCCNS(=O)(=O)c1ccc(cc 1)Nc2nccc(n2)c3cnc4n3nccc4; CN(C)CCCN[S] (=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)c c1 |
2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-; N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE |
| 27969 |  I1Q CHEMBL4296925 ZINC000002024923 |
5 | C9 H7 N3 S | InChI=1S/C9H7N3S/c1-6-2-3 -7-8(4-6)13-9-11-10-5-12( 7)9/h2-5H,1H3; HRBVAEOOKCYONQ-UHFFFAOYSA-N |
Cc1ccc2n3cnnc3sc2c1; Cc1ccc2c(c1)sc3n2cn n3 |
6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole; 7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole |
| 27970 |  I1R |
1 | C29 H28 Cl F N4 O2 | InChI=1S/C29H28ClFN4O2/c1 -19-23(5-2-6-26(19)31)18- 35-15-3-4-20(17-35)16-27- 33-28(34-37-27)21-9-13-25 (14-10-21)32-29(36)22-7-1 1-24(30)12-8-22/h2,5-14,2 0H,3-4,15-18H2,1H3,(H,32, 36)/t20-/m0/s1; USLQGCUXEGLWGH-FQEVSTJZSA-N |
Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(c c4)NC(=O)c5ccc(cc5)Cl; Cc1c(F)cccc1CN2CC C[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl )cc5)cc4; Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3 nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl; Cc1 c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(N C(=O)c5ccc(Cl)cc5)cc4 |
4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide |
| 27971 |  I1S ZINC000098209015 |
6 | C16 H18 N O5 P | InChI=1S/C16H18NO5P/c18-1 6(22-12-14-9-5-2-6-10-14) 17-15(23(19,20)21)11-13-7 -3-1-4-8-13/h1-10,15H,11- 12H2,(H,17,18)(H2,19,20,2 1)/t15-/m0/s1; VSULGWZITIYPLP-HNNXBMFYSA-N |
c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O; O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2; O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2cccc c2; c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P (=O)(O)O; O[P](O)(=O)[C@@H](Cc1ccccc1)NC (=O)OCc2ccccc2 |
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid |
| 27972 |  I1T |
13 | C15 H21 N2 O8 P | InChI=1S/C15H21N2O8P/c1-8 -14(19)12(11(4-16-8)7-25- 26(22,23)24)5-17-13-3-9(1 5(20)21)2-10(13)6-18/h4,6 ,9-10,13,17,19H,2-3,5,7H2 ,1H3,(H,20,21)(H2,22,23,2 4)/t9-,10-,13-/m0/s1; QPJGRJWUQOEMOU-KWBADKCTSA-N |
Cc1[nH+]cc(CO[P](O)(O)=O)c(C[NH2+][CH]2C [CH](C[CH]2C=O)C([O-])=O)c1[O-]; O=P(O)( O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1 C=O)C([O-])=O; Cc1[nH+]cc(CO[P](O)(O)=O) c(C[NH2+][C@H]2C[C@H](C[C@H]2C=O)C([O-]) =O)c1[O-]; Cc1c(c(c(c[nH+]1)COP(=O)(O)O) C[NH2+]C2CC(CC2C=O)C(=O)[O-])[O-]; Cc1c( c(c(c[nH+]1)COP(=O)(O)O)C[NH2+][C@H]2C[C @H](C[C@H]2C=O)C(=O)[O-])[O-] |
(1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid |
| 27973 |  I1V |
1 | C12 H25 N5 O4 | InChI=1S/C12H25N5O4/c13-8 (11(15)20)3-1-2-7(6-18)17 -10(19)5-4-9(14)12(16)21/ h7-9,18H,1-6,13-14H2,(H2, 15,20)(H2,16,21)(H,17,19) /t7-,8+,9+/m0/s1; JJMJHAUQDTZOGG-DJLDLDEBSA-N |
N[C@H](CCC[C@@H](CO)NC(=O)CC[C@@H](N)C(N )=O)C(N)=O; C(CC(CO)NC(=O)CCC(C(=O)N)N)C C(C(=O)N)N; N[CH](CCC[CH](CO)NC(=O)CC[CH ](N)C(N)=O)C(N)=O; C(C[C@@H](CO)NC(=O)CC [C@H](C(=O)N)N)C[C@H](C(=O)N)N |
(2~{R})-2-azanyl-~{N}'-[(2~{S},6~{R})-6,7-bis(azanyl)-1-oxidanyl-7-oxidanylidene-heptan-2-yl]pentanediamide |
| 27974 |  I1W |
1 | C33 H48 N6 O5 S | InChI=1S/C33H48N6O5S/c1-3 1(2,3)25(37-30(44)38-32(4 ,5)6)29(43)39-16-18-22(33 (18,7)8)23(39)27(42)35-20 (15-17-13-14-34-26(17)41) 24(40)28-36-19-11-9-10-12 -21(19)45-28/h9-12,17-18, 20,22-25,40H,13-16H2,1-8H 3,(H,34,41)(H,35,42)(H2,3 7,38,44)/t17-,18-,20-,22- ,23-,24-,25+/m0/s1/i/hD4; ARSJHDLARMCGPB-GBACRSPZSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C @@H]3CCNC3=O)[C@@H](c4nc5ccccc5s4)O)C; C C1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C )(C)C)C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4 )O)C; CC(C)(C)N(C(=O)N([CH](C(=O)N1C[CH] 2[CH]([CH]1C(=O)N([CH](C[CH]3CCN(C3=O)[2 H])[CH](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C) (C)C)[2H])[2H]; CC(C)(C)N([2H])C(=O)N([2 H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN( [2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)( C)C; CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H ]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN (C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2 (C)C)C(C)(C)C)[2H])[2H] |
(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide |
| 27975 |  I1X |
8 | C19 H23 N4 O4 | InChI=1S/C19H22N4O4/c1-15 -8-9-16(13-18(15)23(26)27 )19(24)20-10-4-2-5-11-22- 12-6-3-7-17(22)14-21-25/h 3,6-9,12-14H,2,4-5,10-11H 2,1H3,(H,20,24)/p+1; GLQZXKLUIAIZJA-UHFFFAOYSA-O |
Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2c cccc2C=NO; Cc1ccc(cc1[N+]([O-])=O)C(=O)N CCCCC[n+]2ccccc2C=NO; Cc1ccc(cc1[N+](=O) [O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O; Cc1cc c(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2 \C=N\O |
4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide |
| 27976 |  I1Y ZINC000051018102 |
2 | C9 H7 F2 N O3 | InChI=1S/C9H7F2NO3/c10-6- 2-1-5(7(11)3-6)4-12-8(13) 9(14)15/h1-3H,4H2,(H,12,1 3)(H,14,15); YQDORBOSJQHAGW-UHFFFAOYSA-N |
c1cc(c(cc1F)F)CNC(=O)C(=O)O; OC(=O)C(=O) NCc1ccc(F)cc1F; Fc1cc(F)ccc1CNC(=O)C(=O) O |
{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid |
| 27977 |  I1Z |
2 | C26 H44 N6 O4 | InChI=1S/C26H44N6O4/c1-24 (2,3)19(30-23(36)31-25(4, 5)6)22(35)32-13-16-17(26( 16,7)8)18(32)21(34)29-15( 12-27)11-14-9-10-28-20(14 )33/h12,14-19,27H,9-11,13 H2,1-8H3,(H,28,33)(H,29,3 4)(H2,30,31,36)/b27-12-/t 14-,15-,16-,17-,18-,19+/m 0/s1; NJQHWGAQENWSGZ-CSXXOYNESA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC( C)(C)C)C(=O)NC(CC3CCNC3=O)C=N)C; CC(C)(C )NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O )N[CH](C[CH]3CCNC3=O)C=N)C2(C)C)C(C)(C)C ; [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C @@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H]( C(C)(C)C)NC(=O)NC(C)(C)C; CC(C)(C)NC(=O) N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N [C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C )C; CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(C C21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C |
(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 27978 |  I20 ZINC000016052470 |
1 | C25 H36 N5 O7 P | InChI=1S/C25H36N5O7P/c1-1 6(25(34)35)28-23(32)19(13 -18-7-4-3-5-8-18)15-38(36 ,37)17(2)29-22(31)11-10-2 1(27)24(33)30-12-6-9-20(3 0)14-26/h3-5,7-8,16-17,19 -21H,6,9-13,15,27H2,1-2H3 ,(H,28,32)(H,29,31)(H,34, 35)(H,36,37)/t16-,17+,19+ ,20-,21-/m0/s1; BNNCRIIZOMKDCO-TYIUSFPZSA-N |
N#CC2N(C(=O)C(N)CCC(=O)NC(C)P(=O)(O)CC(C (=O)NC(C(=O)O)C)Cc1ccccc1)CCC2; C[C@H](N C(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C )NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O )=O; C[CH](NC(=O)[CH](Cc1ccccc1)C[P](O)( =O)[CH](C)NC(=O)CC[CH](N)C(=O)N2CCC[CH]2 C#N)C(O)=O; CC(C(=O)O)NC(=O)C(Cc1ccccc1) CP(=O)(C(C)NC(=O)CCC(C(=O)N2CCCC2C#N)N)O ; C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)C [P@](=O)([C@H](C)NC(=O)CC[C@@H](C(=O)N2C CCC2C#N)N)O |
(2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid |
| 27979 |  I21 ZINC000263620486 |
1 | C34 H27 N3 O3 | InChI=1S/C34H27N3O3/c1-34 (36)20-24-9-7-8-23(16-24) 14-15-31(26-10-3-2-4-11-2 6)37-32(38)29-18-25(22-40 -33(34)39)17-28(19-29)30- 13-6-5-12-27(30)21-35/h2- 19H,20,22,36H2,1H3/t34-/m 1/s1; GWSQLGYWQZHSHS-UUWRZZSWSA-N |
CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4 ccccc4C#N)COC1=O)c5ccccc5)N; C[C@@]1(N)C c2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c 4ccccc4C#N)c5ccccc5)c2; C[C@]1(Cc2cccc(c 2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC 1=O)c5ccccc5)N; N#Cc5ccccc5c3cc4C(=O)N=C (c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3 )c4)C; C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc( COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2 |
2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile |
| 27980 |  I22 ZINC000005132038 |
30 | C7 H15 O10 P | InChI=1S/C7H15O10P/c8-1-3 (9)5(11)7(13)6(12)4(10)2- 17-18(14,15)16/h4-8,10-13 H,1-2H2,(H2,14,15,16)/t4- ,5-,6-,7+/m1/s1; JDTUMPKOJBQPKX-GBNDHIKLSA-N |
OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P] (O)(O)=O; OCC(=O)[C@@H](O)[C@H](O)[C@H]( O)[C@H](O)CO[P](O)(O)=O; C([C@H]([C@H]([ C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O; O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O; C(C( C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O |
D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE; 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHOSPHATE |
| 27981 |  I23 CHEMBL469792 ZINC000002647124 |
1 | C22 H34 N2 O3 S | InChI=1S/C22H34N2O3S/c1-1 6-14-17(2)21(18(3)15-16)2 8(26,27)24-12-10-19(11-13 -24)22(25)23-20-8-6-4-5-7 -9-20/h14-15,19-20H,4-13H 2,1-3H3,(H,23,25); GTZJATJFRQCZIY-UHFFFAOYSA-N |
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)N C3CCCCCC3)C; Cc1cc(C)c(c(C)c1)[S](=O)(=O )N2CCC(CC2)C(=O)NC3CCCCCC3; O=S(=O)(c1c( cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3 |
N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide |
| 27982 |  I24 CHEMBL515774 DB07937 ZINC000040915626 |
2 | C22 H28 F2 N6 O2 | InChI=1S/C22H28F2N6O2/c1- 2-3-11-32-22-27-20(25-7-8 -29-9-12-31-13-10-29)19-2 1(28-22)30(15-26-19)14-16 -17(23)5-4-6-18(16)24/h4- 6,15H,2-3,7-14H2,1H3,(H,2 5,27,28); UGZWPZWADDDTRN-UHFFFAOYSA-N |
CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4 F)c3n1; CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc 3F)F)NCCN4CCOCC4; Fc1cccc(F)c1Cn4cnc3c4n c(OCCCC)nc3NCCN2CCOCC2 |
2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine |
| 27983 |  I25 ZINC000016052579 |
1 | C24 H34 N4 O3 | InChI=1S/C24H34N4O3/c1-6- 16-11-18(13-20(12-16)31-1 5-24(2,3)14-28(4)5)21(23( 29)30)27-19-9-7-17(8-10-1 9)22(25)26/h7-13,21,27H,6 ,14-15H2,1-5H3,(H3,25,26) (H,29,30)/t21-/m1/s1; VVVFEPKRHINSIE-OAQYLSRUSA-N |
O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc 2ccc(C(=[N@H])N)cc2; [H]N=C(c1ccc(cc1)NC (c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N; [H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OC C(C)(C)CN(C)C)CC)C(=O)O)\N; CCc1cc(OCC(C )(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N) C(O)=O; CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@ @H](Nc2ccc(cc2)C(N)=N)C(O)=O |
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID |
| 27984 |  I26 ZINC000016052582 |
1 | C24 H33 F N4 O3 | InChI=1S/C24H33FN4O3/c1-6 -15-11-18(20(25)19(12-15) 32-14-24(2,3)13-29(4)5)21 (23(30)31)28-17-9-7-16(8- 10-17)22(26)27/h7-12,21,2 8H,6,13-14H2,1-5H3,(H3,26 ,27)(H,30,31)/t21-/m1/s1; ZLPZGXNFKLAJEI-OAQYLSRUSA-N |
CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](N c2ccc(cc2)C(N)=N)C(O)=O; O=C(O)C(c1cc(cc (OCC(C)(C)CN(C)C)c1F)CC)Nc2ccc(C(=[N@H]) N)cc2; CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[ CH](Nc2ccc(cc2)C(N)=N)C(O)=O; [H]/N=C(/c 1ccc(cc1)N[C@H](c2cc(cc(c2F)OCC(C)(C)CN( C)C)CC)C(=O)O)\N; [H]N=C(c1ccc(cc1)NC(c2 cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)N |
(2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID |
| 27985 |  I27 |
1 | C24 H25 Cl2 N O4 | InChI=1S/C24H25Cl2NO4/c1- 31-23(30)21(28)14-22(29)2 4(15-17-5-7-19(25)8-6-17) 9-11-27(12-10-24)16-18-3- 2-4-20(26)13-18/h2-8,13-1 4,28H,9-12,15-16H2,1H3/b2 1-14-; GMZJWPXYPZTVQT-STZFKDTASA-N |
COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2) Cl)Cc3ccc(cc3)Cl)/O; COC(=O)C(O)=CC(=O)C 1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3; C OC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl) Cc3ccc(cc3)Cl)O; COC(=O)/C(O)=C/C(=O)C1( CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3 |
methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate |
| 27986 |  I28 CHEMBL4063356 ZINC000002667117 |
2 | C24 H27 N O4 | InChI=1S/C24H27NO4/c1-3-2 8-24(27)22-21-18(15-25-13 -11-16(2)12-14-25)19(26)9 -10-20(21)29-23(22)17-7-5 -4-6-8-17/h4-10,16,26H,3, 11-15H2,1-2H3; YDARBKORYFGQMH-UHFFFAOYSA-N |
CCOC(=O)c1c(oc2ccc(O)c(CN3CCC(C)CC3)c12) c4ccccc4; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccc cc2)CN4CCC(C)CC4; CCOC(=O)c1c2c(ccc(c2CN 3CCC(CC3)C)O)oc1c4ccccc4 |
ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate |
| 27987 |  I29 CHEMBL2407613 ZINC000096916553 |
1 | C27 H34 Cl2 N4 O3 S | InChI=1S/C27H34Cl2N4O3S/c 1-20-30-26(2,21-6-10-23(2 8)11-7-21)27(3,22-8-12-24 (29)13-9-22)33(20)25(34)3 2-17-15-31(16-18-32)14-5- 19-37(4,35)36/h6-13H,5,14 -19H2,1-4H3/t26-,27+/m0/s 1; MCLBNCWBALNIBY-RRPNLBNLSA-N |
CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(= O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4 ; CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS (=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)C l; CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(= O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4 ; O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2 ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C; CC1=N C(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3 ccc(cc3)Cl)(C)c4ccc(cc4)Cl |
[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone |
| 27988 |  I2A |
2 | C62 H88 Co N13 O15 P | InChI=1S/C62H88N13O14P.Co .H2O/c1-29-20-39-40(21-30 (29)2)75(28-70-39)57-52(8 4)53(41(27-76)87-57)89-90 (85,86)88-31(3)26-69-49(8 3)18-19-59(8)37(22-46(66) 80)56-62(11)61(10,25-48(6 8)82)36(14-17-45(65)79)51 (74-62)33(5)55-60(9,24-47 (67)81)34(12-15-43(63)77) 38(71-55)23-42-58(6,7)35( 13-16-44(64)78)50(72-42)3 2(4)54(59)73-56;;/h12,15, 20-21,23,28,31,34-37,41,5 2-53,56-57,76,84H,13-14,1 6-19,22,24-27H2,1-11H3,(H 15,63,64,65,66,67,68,69,7 1,72,73,74,77,78,79,80,81 ,82,83,85,86);;1H2/q;+2;/ p-2/b15-12+;;/t31-,34-,35 -,36-,37+,41-,52-,53-,56- ,57+,59-,60+,61+,62+;;/m1 ../s1; SBWCGMJXGBIRKS-WOMLWXGFSA-L |
Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7= C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2C CC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C) CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC( OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O; C [CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[ N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH]( O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N% 10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C) C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C %10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[C H]%12CCC(N)=O; C[C@@H]1CNC(=O)CC[C@]2(C) [C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(| n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O 1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11 N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C) [C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10= C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@ @H]%12CCC(N)=O; Cc1cc2c(cc1C)N3C=[N]2[Co ]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C( =CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H] 2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C =C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)( C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@ H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O |
Hydroxocobalamin |
| 27989 |  I2B |
2 | C15 H12 Cl N O2 | InChI=1S/C15H12ClNO2/c16- 15-8-13(19)5-6-14(15)11(9 -17)7-10-1-3-12(18)4-2-10 /h1-6,8,11,18-19H,7H2/t11 -/m1/s1; PQFVBUHUFFSLPG-LLVKDONJSA-N |
c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O; Oc1ccc( C[C@H](C#N)c2ccc(O)cc2Cl)cc1; Oc1ccc(C[C H](C#N)c2ccc(O)cc2Cl)cc1; c1cc(ccc1C[C@H ](C#N)c2ccc(cc2Cl)O)O |
(2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile |
| 27990 |  I2C ZINC000058660800 |
3 | C19 H23 N6 O10 P | InChI=1S/C19H23N6O10P/c1- 7-9(3-4-26)22-16(29)8(2)1 4(7)35-36(31,32)33-5-10-1 2(27)13(28)18(34-10)25-6- 21-11-15(25)23-19(20)24-1 7(11)30/h4,6,10,12-13,18, 27-28H,3,5H2,1-2H3,(H,22, 29)(H,31,32)(H3,20,23,24, 30)/t10-,12-,13-,18-/m1/s 1; FVDPDULUWMBTHF-IPKTUIKJSA-N |
Cc1c(O)nc(CC=O)c(C)c1O[P](O)(=O)OC[CH]2O [CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N ; Cc1c(O)nc(CC=O)c(C)c1O[P@](O)(=O)OC[C@ H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC (=Nc34)N; Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C (O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC=O; Cc 1c(nc(c(c1O[P@@](=O)(O)OC[C@@H]2[C@H]([C @H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)C) O)CC=O; O=CCc4nc(O)c(c(OP(=O)(O)OCC3OC(n 2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C |
5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl)pyridin-4-yl]oxy}phosphoryl]guanosine |
| 27991 |  I2D CHEMBL5077756 |
1 | C23 H19 Cl N4 O | InChI=1S/C23H19ClN4O/c24- 21-5-1-3-18(11-21)16-28(2 3(29)12-17-4-2-10-25-13-1 7)22-8-6-19(7-9-22)20-14- 26-27-15-20/h1-11,13-15H, 12,16H2,(H,26,27); LLFIKGDQQRLTFJ-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C( =O)Cc4cccnc4; Clc1cccc(CN(C(=O)Cc2cccnc2 )c3ccc(cc3)c4c[nH]nc4)c1; Clc1cccc(c1)CN (c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1 |
N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide |
| 27992 |  I2E ZINC000000031306 |
6 | C10 H10 O4 | InChI=1S/C10H10O4/c11-10( 12)4-2-7-1-3-8-9(5-7)14-6 -13-8/h1,3,5H,2,4,6H2,(H, 11,12); UIYJGLLTSVRSBM-UHFFFAOYSA-N |
OC(=O)CCc1ccc2OCOc2c1; c1cc2c(cc1CCC(=O) O)OCO2; O=C(O)CCc1ccc2OCOc2c1 |
3-(1,3-benzodioxol-5-yl)propanoic acid |
| 27993 |  I2F |
0 | C12 H26 N2 O5 | InChI=1S/C12H26N2O5/c1-8( 11(17)6-9(16)7-15)14-5-3- 2-4-10(13)12(18)19/h9-12, 15-19H,2-7,13H2,1H3/b14-8 +/t9-,10-,11+/m0/s1; NOGRJEXZOQDSRE-WDLDIGNLSA-N |
CC(=NCCCCC(C(O)O)N)C(CC(CO)O)O; C/C(=N\C CCC[C@@H](C(O)O)N)/[C@@H](C[C@@H](CO)O)O ; CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)C O; CC(=NCCCC[C@H](N)C(O)O)[C@H](O)C[C@H] (O)CO |
(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol |
| 27994 |  I2G CHEMBL4454078 |
3 | C12 H20 O2 | InChI=1S/C12H20O2/c1-4-5- 6-10(2)9-11(3)7-8-12(13)1 4/h7-10H,4-6H2,1-3H3,(H,1 3,14)/b8-7+,11-9+/t10-/m0 /s1; DZXNZBWYVLLUAX-IVONAZQTSA-N |
CCCC[CH](C)C=C(C)C=CC(O)=O; CCCC[C@H](C) /C=C(\C)/C=C/C(=O)O; CCCCC(C)C=C(C)C=CC( =O)O; CCCC[C@H](C)\C=C(C)\C=C\C(O)=O |
(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid |
| 27995 |  I2H CHEMBL1673303 DB07938 ZINC000001486728 |
1 | C19 H22 N4 O3 | InChI=1S/C19H22N4O3/c1-24 -15-8-11(7-12-9-22-19(21) 23-18(12)20)13-5-6-14(10- 3-4-10)26-16(13)17(15)25- 2/h5-6,8-10,14H,3-4,7H2,1 -2H3,(H4,20,21,22,23)/t14 -/m1/s1; HWJPWWYTGBZDEG-CQSZACIVSA-N |
COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C 4CC4; n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C =Cc23)C4CC4; COc1cc(c2c(c1OC)OC(C=C2)C3C C3)Cc4cnc(nc4N)N; COc1cc(c2c(c1OC)O[C@H] (C=C2)C3CC3)Cc4cnc(nc4N)N; COc1cc(Cc2cnc (N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4 |
5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine |
| 27996 |  I2I CHEMBL1201225 DB05382 |
4 | I2 | InChI=1S/I2/c1-2; PNDPGZBMCMUPRI-UHFFFAOYSA-N |
II | molecular iodine |
| 27997 |  I2J CHEMBL3183757 ZINC000001760798 |
0 | C4 H11 N O2 | InChI=1S/C4H11NO2/c5-1-3- 7-4-2-6/h6H,1-5H2; GIAFURWZWWWBQT-UHFFFAOYSA-N |
C(COCCO)N; NCCOCCO | 2-(2-aminoethoxy)ethan-1-ol |
| 27998 |  I2K |
2 | C23 H39 N O19 | InChI=1S/C23H39NO19/c1-7( 29)24-13-8(30)2-23(22(38) 39,42-19(13)15(35)10(32)4 -26)43-20-16(36)12(6-28)4 0-21(17(20)37)41-18(11(33 )5-27)14(34)9(31)3-25/h3, 8-21,26-28,30-37H,2,4-6H2 ,1H3,(H,24,29)(H,38,39)/t 8-,9-,10+,11+,12+,13-,14+ ,15+,16-,17+,18+,19-,20-, 21-,23-/m0/s1; OIZGSVFYNBZVIK-KYPQSLRHSA-N |
CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H] ([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H ](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@ @H]([C@H](C=O)O)O)CO)O)O; CC(=O)N[C@H]1[ C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO )O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H ](O)C=O)[C@@H]2O)(O[C@@H]1[C@H](O)[C@H]( O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O )(C(=O)O)OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O )O)O)CO)O)O; CC(=O)N[CH]1[CH](O)C[C](O[C H]2[CH](O)[CH](CO)O[CH](O[CH]([CH](O)CO) [CH](O)[CH](O)C=O)[CH]2O)(O[CH]1[CH](O)[ CH](O)CO)C(O)=O |
3-sialyllactose |
| 27999 |  I2L CHEMBL4436134 |
2 | C21 H17 F3 O5 | InChI=1S/C21H17F3O5/c1-11 -15-6-7-17(12(2)19(15)29- 20(27)16(11)9-18(25)26)28 -10-13-4-3-5-14(8-13)21(2 2,23)24/h3-8H,9-10H2,1-2H 3,(H,25,26); NSSHMSRIOYOKOP-UHFFFAOYSA-N |
Cc1c(ccc2c1OC(=O)C(=C2C)CC(=O)O)OCc3cccc (c3)C(F)(F)F; CC1=C(CC(O)=O)C(=O)Oc2c(C) c(OCc3cccc(c3)C(F)(F)F)ccc12 |
2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid |
| 28000 |  I2M ZINC000014967114 |
2 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-4-7( 2,3)5(8)6(9)10/h5H,4,8H2, 1-3H3,(H,9,10)/t5-/m1/s1; AQIFZAKDNFZWND-RXMQYKEDSA-N |
CCC(C)(C)[C@@H](C(=O)O)N; O=C(O)C(N)C(C) (CC)C; CCC(C)(C)C(C(=O)O)N; CCC(C)(C)[CH ](N)C(O)=O; CCC(C)(C)[C@H](N)C(O)=O |
3-methyl-L-alloisoleucine; beta-methylisoleucine |