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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 33001 |  M54 CHEMBL249441 ZINC000016052489 |
1 | C25 H22 N4 O2 | InChI=1S/C25H22N4O2/c26-8 -2-4-17-11-22-23(16-3-1-5 -19(30)9-16)14-27-25(31)2 4(22)21-10-15(6-7-20(17)2 1)18-12-28-29-13-18/h1,3, 5-7,9-14,30H,2,4,8,26H2,( H,27,31)(H,28,29); BUSJQQYKXHYDNN-UHFFFAOYSA-N |
O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O )c4)=CN5)CCCN; c1cc(cc(c1)O)C2=CNC(=O)c3 c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN; NCCCc1c c2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cc cc(O)c5 |
6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one |
| 33002 |  M55 ZINC000095921558 |
1 | C13 H16 O7 | InChI=1S/C13H16O7/c14-8-9 (15)11(20-12(17)10(8)16)1 3(18)19-6-7-4-2-1-3-5-7/h 1-5,8-12,14-17H,6H2/t8-,9 -,10+,11-,12-/m0/s1; MYEUFSLWFIOAGY-SVNGYHJRSA-N |
c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@ H]([C@H](O2)O)O)O)O; c1ccc(cc1)COC(=O)C2 C(C(C(C(O2)O)O)O)O; O[C@H]1O[C@@H]([C@@H ](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2; O[C H]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2c cccc2 |
benzyl alpha-D-glucopyranuronate; Benzyl D-glucuronoate |
| 33003 |  M56 CHEMBL5179886 ZINC000033026339 |
1 | C9 H8 N2 O S | InChI=1S/C9H8N2OS/c1-10-9 (12)6-2-3-7-8(4-6)13-5-11 -7/h2-5H,1H3,(H,10,12); KSBMLBBPMOTYRO-UHFFFAOYSA-N |
CNC(=O)c1ccc2c(c1)scn2; CNC(=O)c1ccc2ncs c2c1 |
~{N}-methyl-1,3-benzothiazole-6-carboxamide |
| 33004 |  M57 CHEMBL4449644 |
1 | C19 H16 N8 O6 S | InChI=1S/C19H16N8O6S/c20- 17-25-18(22-11-5-7-13(8-6 -11)34(21,31)32)26-27(17) 19(30)23-12-3-1-10(2-4-12 )15-24-14(9-33-15)16(28)2 9/h1-9H,(H,23,30)(H,28,29 )(H2,21,31,32)(H3,20,22,2 5,26); SCZCTYREODBPFV-UHFFFAOYSA-N |
OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc 4ccc(cc4)S(N)(=O)=O)=O; c1cc(ccc1c2nc(co 2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O )(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O) nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O |
2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid |
| 33005 |  M58 |
2 | C6 H8 N2 S | InChI=1S/C6H8N2S/c7-6(9)5 -2-1-3-8-4-5/h1-4,6,9H,7H 2/t6-/m1/s1; FNWRZJSHJIXOOI-ZCFIWIBFSA-N |
N[C@H](S)c1cccnc1; c1cc(cnc1)C(N)S; c1cc (cnc1)[C@H](N)S; N[CH](S)c1cccnc1 |
(~{R})-azanyl(pyridin-3-yl)methanethiol |
| 33006 |  M59 ZINC000263620602 |
1 | C13 H17 N5 O | InChI=1S/C13H17N5O/c14-11 -10-12(16-6-15-11)18(7-17 -10)9-4-13(5-19)2-1-8(9)3 -13/h6-9,19H,1-5H2,(H2,14 ,15,16)/t8-,9-,13-/m0/s1; JHMDCTCOXQJTFX-RVBZMBCESA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3 C4; c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H] 3C4)CO)N; n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C 3)N; Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH ]3C4 |
[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol |
| 33007 |  M5A CHEMBL253766 ZINC000000057503 |
2 | C14 H12 O3 S | InChI=1S/C14H12O3S/c1-9(1 4(16)17)10-4-6-11(7-5-10) 13(15)12-3-2-8-18-12/h2-9 H,1H3,(H,16,17)/t9-/m0/s1; MDKGKXOCJGEUJW-VIFPVBQESA-N |
C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2; CC (c1ccc(cc1)C(=O)c2cccs2)C(=O)O; O=C(c1cc c(cc1)C(C)C(O)=O)c2cccs2; C[C@@H](c1ccc( cc1)C(=O)c2cccs2)C(=O)O; C[CH](C(O)=O)c1 ccc(cc1)C(=O)c2sccc2 |
(2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid; (S)-Suprofen |
| 33008 |  M5B |
2 | C7 H7 N3 O2 S2 | InChI=1S/C7H7N3O2S2/c11-1 4(12,6-2-1-5-13-6)10-7-8- 3-4-9-7/h1-5H,(H2,8,9,10); ATSVZZXTTMVGSI-UHFFFAOYSA-N |
c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2; O=[S](=O) (Nc1[nH]ccn1)c2sccc2 |
~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide |
| 33009 |  M5C |
0 | C12 H21 N O6 | InChI=1S/C12H21NO6/c1-17- 11(15)7-5-9(14)10(19-4-3- 13)6-8(7)12(16)18-2/h7-10 ,14H,3-6,13H2,1-2H3/t7-,8 -,9-,10-/m0/s1; WYAPMBKZVWWHIJ-XKNYDFJKSA-N |
COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O; COC(=O) [CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN; CO C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC )OCCN)O; O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC ; COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C( =O)OC)OCCN |
DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE |
| 33010 |  M5D CHEMBL4634634 |
1 | C19 H23 N7 O | InChI=1S/C19H23N7O/c1-12- 6-15(12)19(27)26-5-4-25(1 0-13(26)2)17-9-21-16(7-20 )18(23-17)14-8-22-24(3)11 -14/h8-9,11-13,15H,4-6,10 H2,1-3H3/t12-,13-,15-/m1/ s1; GXEXIUKEWXZCEF-UMVBOHGHSA-N |
C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N )c(n3)c4cnn(C)c4; C[C@@H]1C[C@H]1C(=O)N2 CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N; C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc (C#N)c(n3)c4cnn(C)c4; c1(nc(cnc1C#N)N2CC (N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4; CC1CC 1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C #N |
5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile |
| 33011 |  M5E ZINC000032007013 |
3 | C11 H15 N O | InChI=1S/C11H15NO/c13-11( 10-7-4-8-12-10)9-5-2-1-3- 6-9/h1-3,5-6,10-13H,4,7-8 H2/t10-,11-/m0/s1; YPMHBZQROFTOSU-QWRGUYRKSA-N |
c1ccc(cc1)C(C2CCCN2)O; O[CH]([CH]1CCCN1) c2ccccc2; c1ccc(cc1)[C@@H]([C@@H]2CCCN2) O; O[C@H]([C@@H]1CCCN1)c2ccccc2 |
(~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol |
| 33012 |  M5F ZINC000263621327 |
2 | C7 H11 F N4 O2 | InChI=1S/C7H11FN4O2/c8-5- 3-12(2-4(10)1-9)7(14)11-6 (5)13/h3-4H,1-2,9-10H2,(H ,11,13,14)/t4-/m0/s1; ZBKWVMMCABYTAU-BYPYZUCNSA-N |
FC1=CN(C(=O)NC1=O)CC(N)CN; NC[CH](N)CN1C =C(F)C(=O)NC1=O; NC[C@H](N)CN1C=C(F)C(=O )NC1=O; C1=C(C(=O)NC(=O)N1CC(CN)N)F; C1= C(C(=O)NC(=O)N1C[C@H](CN)N)F |
1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione |
| 33013 |  M5H |
1 | C10 H12 N4 | InChI=1S/C10H12N4/c1-2-4- 8-7(3-1)9(14-13-8)10-11-5 -6-12-10/h1-4,10-12H,5-6H 2,(H,13,14); UPWGIYRWPULZDG-UHFFFAOYSA-N |
c1ccc2c(c1)c([nH]n2)C3NCCN3; C1CNC(N1)c2 [nH]nc3ccccc23 |
3-imidazolidin-2-yl-2~{H}-indazole |
| 33014 |  M5I |
1 | C14 H13 Cl N2 O | InChI=1S/C14H13ClN2O/c1-1 0-5-6-16-9-11(10)7-14(18) 17-13-4-2-3-12(15)8-13/h2 -6,8-9H,7H2,1H3,(H,17,18); VKQLRXLEZSWDDW-UHFFFAOYSA-N |
Cc1ccncc1CC(=O)Nc2cccc(c2)Cl; O=C(Cc1cnc cc1C)Nc1cccc(Cl)c1; Cc1ccncc1CC(=O)Nc2cc cc(Cl)c2 |
N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide |
| 33015 |  M5J ZINC000015671040 |
2 | C15 H20 F N O | InChI=1S/C15H20FNO/c1-15( 2,3)14(18)17-9-5-8-13(17) 11-6-4-7-12(16)10-11/h4,6 -7,10,13H,5,8-9H2,1-3H3/t 13-/m0/s1; KAKAXRVKJWUSTC-ZDUSSCGKSA-N |
CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F; CC( C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2; c2cc(c c(C1N(CCC1)C(C(C)(C)C)=O)c2)F; CC(C)(C)C (=O)N1CCCC1c2cccc(c2)F; CC(C)(C)C(=O)N1C CC[CH]1c2cccc(F)c2 |
1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one |
| 33016 |  M5K CHEMBL2011275 ZINC000001646696 |
1 | C10 H10 N2 | InChI=1S/C10H10N2/c1-7-6- 10(11)12-9-5-3-2-4-8(7)9/ h2-6H,1H3,(H2,11,12); LAKQBTPNPXHTNB-UHFFFAOYSA-N |
Cc1cc(N)nc2ccccc12; Cc1cc(nc2c1cccc2)N | 4-METHYLQUINOLIN-2-AMINE |
| 33017 |  M5L CHEMBL5182377 |
9 | C14 H21 F2 N3 | InChI=1S/C14H21F2N3/c1-11 -9-12(18-13(17)10-11)3-2- 6-19-7-4-14(15,16)5-8-19/ h9-10H,2-8H2,1H3,(H2,17,1 8); QUDAAAGCJFIIKZ-UHFFFAOYSA-N |
Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1; Cc1cc(C CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(nc(c1)N) CCCN2CCC(CC2)(F)F |
6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine |
| 33018 |  M5M ZINC000058631865 |
0 | C11 H17 N4 O8 P | InChI=1S/C11H17N4O8P/c1-5 (16)13-8-9(17)6(4-22-24(1 9,20)21)23-10(8)15-3-2-7( 12)14-11(15)18/h2-3,6,8-1 0,17H,4H2,1H3,(H,13,16)(H 2,12,14,18)(H2,19,20,21)/ t6-,8-,9-,10-/m1/s1; WPJHNTZXIXFENS-PEBGCTIMSA-N |
CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC (=NC2=O)N)COP(=O)(O)O)O; CC(=O)N[C@@H]1[ C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C C(=NC2=O)N; CC(=O)NC1C(C(OC1N2C=CC(=NC2= O)N)COP(=O)(O)O)O; O=C1N=C(N)C=CN1C2OC(C (O)C2NC(=O)C)COP(=O)(O)O; CC(=O)N[CH]1[C H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC 2=O)N |
2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE |
| 33019 |  M5N |
1 | C11 H16 N2 O | InChI=1S/C11H16N2O/c1-7(2 )10-8-5-3-4-6-9(8)12-11(1 4)13-10/h7-8H,3-6H2,1-2H3 /t8-/m0/s1; HEXVASBLYUHGSF-QMMMGPOBSA-N |
CC(C)C1=NC(=O)N=C2C1CCCC2; CC(C)C1=NC(=O )N=C2CCCC[C@H]12; CC(C)C1=NC(=O)N=C2CCCC [CH]12 |
4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one |
| 33020 |  M5O CHEMBL200715 ZINC000000119985 |
1 | C15 H14 O6 | InChI=1S/C15H14O6/c16-8-4 -11(18)9-6-13(20)15(21-14 (9)5-8)7-1-2-10(17)12(19) 3-7/h1-5,13,15-20H,6H2/t1 3-,15+/m1/s1; PFTAWBLQPZVEMU-HIFRSBDPSA-N |
c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O )O)O)O; c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O) O)O)O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3c cc(O)c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1 c3ccc(O)c(O)c3 |
(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol; (-)-catechin |
| 33021 |  M5P DB08161 ZINC000013472467 |
2 | C12 H16 O2 S | InChI=1S/C12H16O2S/c13-12 (14)11(9-15)8-4-7-10-5-2- 1-3-6-10/h1-3,5-6,11,15H, 4,7-9H2,(H,13,14)/t11-/m1 /s1; HEPZYEZEUMVYDV-LLVKDONJSA-N |
c1ccc(cc1)CCC[C@H](CS)C(=O)O; c1ccc(cc1) CCCC(CS)C(=O)O; OC(=O)[CH](CS)CCCc1ccccc 1; OC(=O)[C@@H](CS)CCCc1ccccc1; O=C(O)C( CCCc1ccccc1)CS |
(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID |
| 33022 |  M5Q |
0 | C11 H18 N3 O8 P | InChI=1S/C11H18N3O8P/c1-5 (22-23(17,18)19)8-7(15)9( 20-2)10(21-8)14-4-3-6(12) 13-11(14)16/h3-5,7-10,15H ,1-2H3,(H2,12,13,16)(H2,1 7,18,19)/t5-,7+,8+,9+,10+ /m0/s1; OBLDPPWBFVCFRR-BOHATCBPSA-N |
C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C =CC(=NC2=O)N)OC)O)OP(=O)(O)O; CO[C@@H]1[ C@H](O)[C@H](O[C@H]1N2C=CC(=NC2=O)N)[C@H ](C)O[P](O)(O)=O; CO[CH]1[CH](O)[CH](O[C H]1N2C=CC(=NC2=O)N)[CH](C)O[P](O)(O)=O; CC(C1C(C(C(O1)N2C=CC(=NC2=O)N)OC)O)OP(=O )(O)O |
[(1S)-1-[(2S,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate |
| 33023 |  M5R CHEMBL5095164 DB21547 |
1 | C17 H24 F N3 O4 S | InChI=1S/C17H24FN3O4S/c1- 10(2)5-6-19-12-4-3-11-7-1 4(22)17(16(18)13(11)8-12) 21-9-15(23)20-26(21,24)25 /h7,10,12,19,22H,3-6,8-9H 2,1-2H3,(H,20,23)/t12-/m1 /s1; DVFCRTGTEXUFIN-GFCCVEGCSA-N |
CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O )=O)c(F)c2C1; O=C1CN(c2c(F)c3CC(NCCC(C)C )CCc3cc2O)S(=O)(=O)N1; CC(C)CCN[C@@H]1CC c2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O; CC( C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O) =O)c(F)c2C1; CC(C)CCNC1CCc2cc(c(c(c2C1)F )N3CC(=O)NS3(=O)=O)O |
5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione |
| 33024 |  M5T CHEMBL220940 DB04243 ZINC000013519607 |
1 | C10 H17 N2 O15 P3 | InChI=1S/C10H17N2O15P3/c1 -4-2-12(10(16)11-8(4)15)9 -7(14)6(13)5(25-9)3-24-29 (20,21)27-30(22,23)26-28( 17,18)19/h2,5-7,9,13-14H, 3H2,1H3,(H,20,21)(H,22,23 )(H,11,15,16)(H2,17,18,19 )/t5-,6-,7-,9-/m1/s1; RZCIEJXAILMSQK-JXOAFFINSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O ; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O )OP(=O)(O)OP(=O)(O)O)O)O; C(OP(=O)(O)OP( O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O )=O)O2)O)O; CC1=CN([CH]2O[CH](CO[P](O)(= O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O) C(=O)NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O )(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C @H]2O)C(=O)NC1=O |
5-Methyluridine triphosphate |
| 33025 |  M5U |
1 | C38 H42 N2 O12 | InChI=1S/C38H42N2O12/c1-5 -17-27(41)33(37(45)47-3)2 9-19-13-9-7-11-15-22-32-4 0-26(24-50-32)36(44)52-30 (34(38(46)48-4)28(42)18-6 -2)20-14-10-8-12-16-21-31 -39-25(23-49-31)35(43)51- 29/h5-18,21-24,27-30,33-3 4,41-42H,19-20H2,1-4H3/b1 1-7+,12-8+,13-9-,14-10-,1 7-5+,18-6+,21-16+,22-15+/ t27-,28-,29-,30-,33-,34-/ m0/s1; ILLJCNVLLYJJLU-RNYWGXLASA-N |
COC(=O)[C@@H]([C@@H](O)\C=C\C)[C@@H]1C\C =C/C=C/C=C/c2occ(n2)C(=O)O[C@@H](C\C=C/C =C/C=C/c3occ(n3)C(=O)O1)[C@H]([C@@H](O)\ C=C\C)C(=O)OC; CC=CC(C(C1CC=CC=CC=Cc2nc( co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C (C(C=CC)O)C(=O)OC)C(=O)OC)O; C/C=C/[C@H] (O)[C@H](C(=O)OC)[C@H]1OC(=O)c2nc(oc2)/C =C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C= C/C=C\C1)[C@@H](C(=O)OC)[C@@H](O)/C=C/C; COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=C c2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C (=O)O1)[CH]([CH](O)C=CC)C(=O)OC |
dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate); methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate |
| 33026 |  M5V CHEMBL4648691 |
1 | C21 H17 Cl N6 | InChI=1S/C21H17ClN6/c22-1 6-4-1-5-17(7-16)27-12-19- 8-18(27)13-28(19)21-15(9- 23)11-25-20(26-21)14-3-2- 6-24-10-14/h1-7,10-11,18- 19H,8,12-13H2/t18-,19-/m0 /s1; LYMCCCUAFBZMES-OALUTQOASA-N |
c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cc cnc5)C#N; Clc1cccc(c1)N2C[CH]3C[CH]2CN3c 4nc(ncc4C#N)c5cccnc5; Clc1cccc(c1)N2C[C@ @H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5; c1c c(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n 4)c5cccnc5)C#N; C1N(C2CC1N(C2)c3cc(ccc3) Cl)c5nc(c4cnccc4)ncc5C#N |
4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile |
| 33027 |  M5W CHEMBL4440460 |
2 | C15 H20 N4 O2 | InChI=1S/C15H20N4O2/c1-15 (2,3)19-13(16)11(14(17)20 )12(18-19)9-6-5-7-10(8-9) 21-4/h5-8H,16H2,1-4H3,(H2 ,17,20); QDGDUSBCURLURJ-UHFFFAOYSA-N |
COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C; CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N |
5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide |
| 33028 |  M5X |
1 | C8 H8 N2 O4 S | InChI=1S/C8H8N2O4S/c9-15( 13,14)4-1-2-6-5(3-4)7(11) 8(12)10-6/h1-3,7,11H,(H,1 0,12)(H2,9,13,14)/t7-/m0/ s1; KJMQFACDQCJBET-ZETCQYMHSA-N |
c1cc2c(cc1S(=O)(=O)N)C(C(=O)N2)O; N[S](= O)(=O)c1ccc2NC(=O)[CH](O)c2c1; NS(=O)(=O )c1cc2c(cc1)NC(=O)C2O; c1cc2c(cc1S(=O)(= O)N)[C@@H](C(=O)N2)O; N[S](=O)(=O)c1ccc2 NC(=O)[C@@H](O)c2c1 |
(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide |
| 33029 |  M5Y ZINC000000409200 |
0 | C7 H7 F2 N | InChI=1S/C7H7F2N/c8-6-2-1 -5(4-10)7(9)3-6/h1-3H,4,1 0H2; QDZZDVQGBKTLHV-UHFFFAOYSA-N |
C(c1ccc(F)cc1F)N; NCc1ccc(F)cc1F; c1cc(c (cc1F)F)CN |
1-(2,4-difluorophenyl)methanamine |
| 33030 |  M5Z ZINC000263620627 |
0 | C32 H53 N5 O14 | InChI=1S/C32H53N5O14/c33- 9-15-22(40)23(41)19(36)30 (45-15)50-27-16(10-38)46- 32(25(27)43)51-29-21(39)1 3(34)8-14(35)26(29)49-31- 20(37)24(42)28-17(47-31)1 1-44-18(48-28)7-6-12-4-2- 1-3-5-12/h1-5,13-32,38-43 H,6-11,33-37H2/t13-,14+,1 5+,16-,17-,18-,19-,20-,21 +,22-,23-,24-,25-,26-,27- ,28-,29-,30-,31-,32+/m1/s 1; JVOSAEIJIXVWJU-TZWNKDFKSA-N |
c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C @@H]([C@H]([C@H](O3)O[C@@H]4[C@H](C[C@H] ([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H]([C@H] (O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H ](O6)CN)O)O)N)O)O)N)N)N)O; c1ccc(cc1)CCC 2OCC3C(O2)C(C(C(O3)OC4C(CC(C(C4OC5C(C(C( O5)CO)OC6C(C(C(C(O6)CN)O)O)N)O)O)N)N)N)O ; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH] 3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]5 CO[CH](CCc6ccccc6)O[CH]5[CH](O)[CH]4N)[C H]2O)[CH](N)[CH](O)[CH]1O; NC[C@@H]1O[C@ H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@ @H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@ @H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[ C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1 O; O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1O C(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45) CCc6ccccc6 |
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside |
| 33031 |  M60 |
0 | C32 H41 N5 O11 | InChI=1S/C32H41N5O11/c1-2 0(2)28(35-29(44)23(13-14- 26(40)41)34-32(47)48-19-2 2-11-7-4-8-12-22)31(46)36 -37(18-27(42)43)25(39)17- 24(38)30(45)33-16-15-21-9 -5-3-6-10-21/h3-12,20,23- 24,28,38H,13-19H2,1-2H3,( H,33,45)(H,34,47)(H,35,44 )(H,36,46)(H,40,41)(H,42, 43)/t23-,24-,28-/m0/s1; WAYWBQVKFMZBCU-QONNDPFASA-N |
CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC c1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C (=O)NCCc2ccccc2; CC(C)C(C(=O)NN(CC(=O)O) C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(= O)O)NC(=O)OCc2ccccc2; CC(C)[CH](NC(=O)[C H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC( O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2; CC(C )[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(= O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC( =O)OCc2ccccc2; O=C(NCCc1ccccc1)C(O)CC(=O )N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC( =O)O)C(C)C)CC(=O)O |
(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid; Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph |
| 33032 |  M61 CHEMBL1802917 ZINC000072139828 |
1 | C28 H32 N6 O5 S | InChI=1S/C28H32N6O5S/c1-3 3(17-24-18-38-10-11-39-24 )40(36,37)32-22-4-2-19-3- 5-27-26(28(35)25(19)13-22 )12-20(14-30-27)21-15-31- 34(16-21)23-6-8-29-9-7-23 /h2-5,12-16,23-24,29,32H, 6-11,17-18H2,1H3/t24-/m1/ s1; IVWIPVHBADPMSP-XMMPIXPASA-N |
CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c 4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6; CN(C[CH] 1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C( =O)c3c2)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1CO CCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4 C=C3)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1COCCO 1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c 2)c5cnn(c5)C6CCNCC6; O=C4c1cc(ccc1C=Cc5n cc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC 6OCCOC6)C |
N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide |
| 33033 |  M62 CHEMBL4091981 |
4 | C16 H14 F N3 | InChI=1S/C16H14FN3/c17-13 -2-1-3-14(9-13)19-10-11-4 -5-12-6-7-16(18)20-15(12) 8-11/h1-9,19H,10H2,(H2,18 ,20); UVVDQBVYPPCDJF-UHFFFAOYSA-N |
Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1; n1c2c(cc c1N)ccc(c2)CNc3cc(ccc3)F; c1cc(cc(c1)F)N Cc2ccc3ccc(nc3c2)N |
7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine |
| 33034 |  M63 |
3 | C42 H49 Cl N8 O6 S | InChI=1S/C42H49ClN8O6S/c4 3-33-2-1-3-36(26-33)58(56 ,57)49-38-25-30-10-14-35( 15-11-30)47-40(53)17-19-5 1-22-20-50(21-23-51)18-16 -39(52)46-34-12-8-29(9-13 -34)24-37(48-42(38)55)41( 54)45-28-32-6-4-31(27-44) 5-7-32/h1-15,26,37-38,49H ,16-25,27-28,44H2,(H,45,5 4)(H,46,52)(H,47,53)(H,48 ,55)/t37-,38+/m0/s1; MOWPRAIYZNOARA-QPPIDDCLSA-N |
c1cc(cc(c1)Cl)S(=O)(=O)N[C@@H]2Cc3ccc(cc 3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H] (NC2=O)C(=O)NCc6ccc(cc6)CN)CC4; NCc1ccc( CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)C CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc( Cl)c6)C(=O)N2)cc5)cc3)cc1; c1cc(cc(c1)Cl )S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CC C(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc 6)CN)CC4; NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC (=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c 5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2; NCc1ccc (CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC C(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6cccc(Cl) c6)C(=O)N2)cc5)cc3)cc1 |
(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
| 33035 |  M64 |
0 | C10 H18 N2 O3 | InChI=1S/C10H18N2O3/c1-7- 4-2-3-5-12(7)9(13)6-8(11) 10(14)15/h7-8H,2-6,11H2,1 H3,(H,14,15)/t7-,8-/m0/s1; QRGCQWGDUNCKGH-YUMQZZPRSA-N |
C[C@H]1CCCCN1C(=O)C[C@@H](C(=O)O)N; CC1C CCCN1C(=O)CC(C(=O)O)N; C[C@H]1CCCCN1C(=O )C[C@H](N)C(O)=O; C[CH]1CCCCN1C(=O)C[CH] (N)C(O)=O; C1CCN(C(C)C1)C(CC(C(=O)O)N)=O |
(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid |
| 33036 |  M65 |
2 | C12 H20 N2 O2 | InChI=1S/C12H20N2O2/c1-2- 16-12(15)7-5-3-4-6-9-14-1 0-8-13-11-14/h8,10-11H,2- 7,9H2,1H3; IGQBGUMGRVQYDB-UHFFFAOYSA-N |
CCOC(=O)CCCCCCn1ccnc1 | ethyl 7-imidazol-1-ylheptanoate |
| 33037 |  M66 ZINC000058631870 |
1 | C40 H58 N6 O6 | InChI=1S/C40H58N6O6/c1-8- 14-28(34(48)36(50)41-18-9 -2)42-35(49)33-31-27(40(3 1,6)7)22-46(33)37(51)32(2 6-20-24-15-10-11-16-25(24 )21-26)44-38(52)43-29(39( 3,4)5)23-45-19-13-12-17-3 0(45)47/h9-11,15-16,26-29 ,31-33H,2,8,12-14,17-23H2 ,1,3-7H3,(H,41,50)(H,42,4 9)(H2,43,44,52)/t27-,28-, 29+,31-,32-,33-/m0/s1; CRMSMBCBPAEBQR-MUIHSLIFSA-N |
CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[ C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3Cc4c cccc4C3)NC(=O)N[C@H](CN5CCCCC5=O)C(C)(C) C; CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O) [CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4 Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CCC[ C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[ C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C) C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CC CC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN 1C(=O)C(C3Cc4ccccc4C3)NC(=O)NC(CN5CCCCC5 =O)C(C)(C)C |
(1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 33038 |  M67 ZINC000095921231 |
1 | C25 H38 N6 O3 | InChI=1S/C25H38N6O3/c1-2- 13-28-21(32)16-29-22(18-6 -4-3-5-7-18)25(34)31-14-1 2-20(31)24(33)30-15-17-8- 10-19(11-9-17)23(26)27/h8 -11,18,20,22,29H,2-7,12-1 6H2,1H3,(H3,26,27)(H,28,3 2)(H,30,33)/t20-,22+/m0/s 1; YEOMROVWVBLQCS-RBBKRZOGSA-N |
CCCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NC c3ccc(cc3)C(=N)N; CCCNC(=O)CN[C@H](C1CCC CC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N) =N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O) C(NCC(=O)NCCC)C2CCCCC2)CC3; CCCNC(=O)CN[ CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc( cc3)C(N)=N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C @@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NCC C)\N |
(2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE |
| 33039 |  M68 CHEMBL3139682 ZINC000098209150 |
2 | C19 H20 Cl N3 | InChI=1S/C19H20ClN3/c20-1 7-3-1-2-14(12-17)8-10-22- 11-9-15-4-5-16-6-7-19(21) 23-18(16)13-15/h1-7,12-13 ,22H,8-11H2,(H2,21,23); LTZZOZXCYRCKFV-UHFFFAOYSA-N |
Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1; Clc1 cccc(c1)CCNCCc2cc3nc(ccc3cc2)N; c1cc(cc( c1)Cl)CCNCCc2ccc3ccc(nc3c2)N |
7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine |
| 33040 |  M69 |
1 | C13 H11 Cl O3 | InChI=1S/C13H11ClO3/c14-1 0-3-1-8(2-4-10)9-5-12(16) 11(7-15)13(17)6-9/h1-4,7, 9,15H,5-6H2/b11-7-/t9-/m0 /s1; ZUPIYVJLAOGIAC-MKVDPYIPSA-N |
c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl; O[CH] =[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; O[ CH]=[C]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; C lc1ccc(cc1)C1CC(=O)/C(=C\O)C(=O)C1 |
5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione |
| 33041 |  M6A ZINC000263621021 |
1 | C33 H57 N5 O10 | InChI=1S/C33H57N5O10/c1-1 2-16-44-25-20(5)24(46-30( 41)37-15-14-36-28(34)38-2 9(40)35-11)21(6)27(39)45- 22(13-2)33(10,43)26-19(4) 23(47-31(7,8)48-26)18(3)1 7-32(25,9)42/h1,18-26,42- 43H,13-17H2,2-11H3,(H,37, 41)(H4,34,35,36,38,40)/t1 8-,19+,20+,21-,22-,23+,24 +,25-,26-,32-,33-/m1/s1; SBGLRABPWTXSFY-LHLJHVOGSA-N |
[H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C @](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H]( OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C )O)OCC#C)C)/NC(=O)NC; CNC(N\C(=N)NCCNC(O C2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C) C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O; CCC1C( C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC (=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C )(C)O; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(= O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C )[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@ H]([C@H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH]( C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[C H](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O [CH]([CH]2C)[C]1(C)O |
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate |
| 33042 |  M6B ZINC000263620355 |
2 | C34 H59 N5 O10 | InChI=1S/C34H59N5O10/c1-1 2-17-45-26-21(5)25(47-31( 42)38-16-14-15-37-29(35)3 9-30(41)36-11)22(6)28(40) 46-23(13-2)34(10,44)27-20 (4)24(48-32(7,8)49-27)19( 3)18-33(26,9)43/h1,19-27, 43-44H,13-18H2,2-11H3,(H, 38,42)(H4,35,36,37,39,41) /t19-,20+,21+,22-,23-,24+ ,25+,26-,27-,33-,34-/m1/s 1; DJXCCVYRAMGGTR-CTVLDKPJSA-N |
CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2 )(C)C)C)(C)O; CC[CH]1OC(=O)[CH](C)[CH](O C(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC# C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([C H]2C)[C]1(C)O; CNC(N\C(=N)NCCCNC(OC2C(C) C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C( C2C)OCC#C)(O)C)CC)=O)=O)=O; [H]/N=C(\NCC CNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([ C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H ]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C) /NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@@H]( OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H]( OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C )O[C@H]([C@H]2C)[C@]1(C)O |
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate |
| 33043 |  M6D ZINC000003869397 |
12 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-3-2( 1-14-16(11,12)13)15-6(10) 5(9)4(3)8/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5+,6- /m1/s1; NBSCHQHZLSJFNQ-RWOPYEJCSA-N |
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O )O)O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)( O)=O)[CH](O)[CH](O)[CH]1O; O[C@@H]1O[C@H ](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1 O; C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O= P(O)(O)OCC1OC(O)C(O)C(O)C1O |
6-O-phosphono-beta-D-mannopyranose; beta-D-mannose-6-phosphate; 6-O-phosphono-beta-D-mannose; 6-O-phosphono-D-mannose; 6-O-phosphono-mannose |
| 33044 |  M6E ZINC000263620247 |
1 | C38 H67 N5 O10 | InChI=1S/C38H67N5O10/c1-1 2-21-49-30-25(5)29(51-35( 46)42-20-18-16-14-15-17-1 9-41-33(39)43-34(45)40-11 )26(6)32(44)50-27(13-2)38 (10,48)31-24(4)28(52-36(7 ,8)53-31)23(3)22-37(30,9) 47/h1,23-31,47-48H,13-22H 2,2-11H3,(H,42,46)(H4,39, 40,41,43,45)/t23-,24+,25+ ,26-,27-,28+,29+,30-,31-, 37-,38-/m1/s1; AQAYUMFDPSWMFV-BLJMIVIQSA-N |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCN C(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O )C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1( C)O; CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC( CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C )C(C2C)OCC#C)C)=N)=O; CC[C@H]1OC(=O)[C@H ](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC) [C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C )[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O ; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC( =O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C )OC(O2)(C)C)C)(C)O; [H]/N=C(/NCCCCCCCNC( =O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H] 2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C) CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC( =O)NC |
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate |
| 33045 |  M6F ZINC000263620281 |
1 | C31 H55 N5 O10 | InChI=1S/C31H55N5O10/c1-1 0-15-44-25-19(5)23(46-29( 41)35-14-12-13-34-27(32)3 6-28(40)33-9)20(6)26(39)4 5-21(11-2)31(8,43)24(38)1 8(4)22(37)17(3)16-30(25,7 )42/h1,17-25,37-38,42-43H ,11-16H2,2-9H3,(H,35,41)( H4,32,33,34,36,40)/t17-,1 8+,19+,20-,21-,22+,23+,24 -,25-,30-,31-/m1/s1; BOCNNNRHDZJQLM-BKUHWZEQSA-N |
CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O )(C)O; N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O )C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\ C(=N)NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@ @H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@ @H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C @H](C)[C@@H](O)[C@]1(C)O; [H]/N=C(\NCCCN C(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@ @H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H] 1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)N C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC (=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O) C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O |
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate |
| 33046 |  M6G ZINC000263620597 |
2 | C36 H63 N5 O10 | InChI=1S/C36H63N5O10/c1-1 2-19-47-28-23(5)27(49-33( 44)40-18-16-14-15-17-39-3 1(37)41-32(43)38-11)24(6) 30(42)48-25(13-2)36(10,46 )29-22(4)26(50-34(7,8)51- 29)21(3)20-35(28,9)45/h1, 21-29,45-46H,13-20H2,2-11 H3,(H,40,44)(H4,37,38,39, 41,43)/t21-,22+,23+,24-,2 5-,26+,27+,28-,29-,35-,36 -/m1/s1; JESMGDFXUFCWJZ-DREZOQDVSA-N |
[H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H] ([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@ H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C )(C)O)OCC#C)C)/NC(=O)NC; CC[C@H]1OC(=O)[ C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC )[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H]( C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C) O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC NC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)( O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1 (C)O; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C )OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O )C)OC(O2)(C)C)C)(C)O; C2(OC(C(C)(O)C1C(C )C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCC CCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O |
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate |
| 33047 |  M6H |
3 | C10 H14 N2 | InChI=1S/C10H14N2/c1-2-4- 9(5-3-1)8-10-11-6-7-12-10 /h1-5,10-12H,6-8H2; LTEPGIINKCRXHL-UHFFFAOYSA-N |
c1ccc(cc1)CC2NCCN2; C1CNC(Cc2ccccc2)N1 | 2-(phenylmethyl)imidazolidine |
| 33048 |  M6I CHEMBL1356063 ZINC000000476782 |
1 | C12 H10 Cl N3 O | InChI=1S/C12H10ClN3O/c13- 9-3-1-4-10(7-9)15-12(17)1 6-11-5-2-6-14-8-11/h1-8H, (H2,15,16,17); QGLBBAUVPATXPV-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)NC(=O)Nc2cccnc2; Clc1cccc( NC(=O)Nc2cccnc2)c1; O=C(Nc1cccnc1)Nc1ccc c(Cl)c1 |
N-(3-chlorophenyl)-N'-(pyridin-3-yl)urea |
| 33049 |  M6J |
0 | C14 H18 N2 O3 | InChI=1S/C14H18N2O3/c15-1 1(14(18)19)9-13(17)16-8-4 -7-12(16)10-5-2-1-3-6-10/ h1-3,5-6,11-12H,4,7-9,15H 2,(H,18,19)/t11-,12+/m0/s 1; NLDYOOGTZZVPGN-NWDGAFQWSA-N |
c1ccc(cc1)C2CCCN2C(=O)CC(C(=O)O)N; C2C(c 1ccccc1)N(C(CC(C(=O)O)N)=O)CC2; N[C@@H]( CC(=O)N1CCC[C@@H]1c2ccccc2)C(O)=O; c1ccc (cc1)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)N; N [CH](CC(=O)N1CCC[CH]1c2ccccc2)C(O)=O |
(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid |
| 33050 |  M6K |
4 | C17 H23 N5 O3 | InChI=1S/C17H23N5O3/c18-1 7(19)13-3-1-12(2-4-13)15- 9-14(25-20-15)10-21-5-7-2 2(8-6-21)11-16(23)24/h1-4 ,14H,5-11H2,(H3,18,19)(H, 23,24)/t14-/m0/s1; PVEFTZIPFNAHCU-AWEZNQCLSA-N |
NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC( O)=O)C2; NC(=N)c1ccc(cc1)C2=NO[C@H](CN3C CN(CC3)CC(O)=O)C2; [H]/N=C(\c1ccc(cc1)C2 =NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N; O=C( O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N ; c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O) C(=N)N |
(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid |
| 33051 |  M6L |
4 | C26 H36 N4 O5 | InChI=1S/C26H36N4O5/c1-4- 10-21(23(31)25(33)28-16-2 0-13-8-9-14-27-20)29-24(3 2)22(15-18(2)3)30-26(34)3 5-17-19-11-6-5-7-12-19/h5 -9,11-14,18,21-23,31H,4,1 0,15-17H2,1-3H3,(H,28,33) (H,29,32)(H,30,34)/t21-,2 2-,23-/m0/s1; BZCGBQKQJMICGE-VABKMULXSA-N |
CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc ccc1)[C@H](O)C(=O)NCc2ccccn2; CCC[C@@H]( [C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC( C)C)NC(=O)OCc2ccccc2; CCCC(C(C(=O)NCc1cc ccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1cccc c1)[CH](O)C(=O)NCc2ccccn2 |
(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate |
| 33052 |  M6M CHEMBL4461010 |
28 | C25 H31 F2 N5 O5 | InChI=1S/C25H31F2N5O5/c1- 14-6-4-5-9-32(14)22(33)12 -20(30-25(36)21-10-15(2)3 7-31-21)24(35)29-16(3)23( 34)28-13-17-7-8-18(26)11- 19(17)27/h7-8,10-11,14,16 ,20H,4-6,9,12-13H2,1-3H3, (H,28,34)(H,29,35)(H,30,3 6)/t14-,16-,20-/m0/s1; XOTJQAONWIKZEB-UVFQYZLESA-N |
c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O )C)=O)CC(N3C(C)CCCC3)=O)C; C[CH]1CCCCN1C (=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C) C(=O)NCc3ccc(F)cc3F; C[C@H]1CCCCN1C(=O)C [C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C( =O)NCc3ccc(F)cc3F; Cc1cc(no1)C(=O)N[C@@H ](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C( =O)NCc3ccc(cc3F)F; Cc1cc(no1)C(=O)NC(CC( =O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F )F |
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name) |
| 33053 |  M6N ZINC000034099990 |
2 | C8 H7 N3 O | InChI=1S/C8H7N3O/c1-5-10- 7-4-9-3-2-6(7)8(12)11-5/h 2-4H,1H3,(H,10,11,12); ZZGGQKRBGZEHKC-UHFFFAOYSA-N |
CC1=Nc2cnccc2C(=O)N1 | 2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
| 33054 |  M6O |
2 | C16 H30 Al Mo6 N O25 | InChI=1S/C16H30NO4.Al.6Mo .12H2O.9O/c1-2-3-4-5-6-7- 8-9-10-11-15(21)17-16(12- 18,13-19)14-20;;;;;;;;;;; ;;;;;;;;;;;;;;;;;/h2-14H2 ,1H3,(H,17,21);;;;;;;;12* 1H2;;;;;;;;;/q;;6*+2;;;;; ;;;;;;;;;;;;;;;;/p-12; DDMPEGDABTWEPM-UHFFFAOYSA-B |
CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33 (O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[ Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O ])[O])([O])[O])([O])[O])([O])[O])([O])[O ]; O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC( =O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89 O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79 C1)[O]%10%11C2; O.O.O.O.O.O.O.O.O.O.O.O. CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]3 6O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[ Al]4(O6)([O]79C1)[O]%10%11C2 |
lauric acid functionalized hexamolybdoaluminate |
| 33055 |  M6P DB02900 ZINC000004096188 |
42 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-3-2( 1-14-16(11,12)13)15-6(10) 5(9)4(3)8/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5+,6+ /m1/s1; NBSCHQHZLSJFNQ-PQMKYFCFSA-N |
O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O) [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@ H](O)[C@H](O)[C@@H]1O; C([C@@H]1[C@H]([C @@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O; C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P( O)(O)OCC1OC(O)C(O)C(O)C1O |
6-O-phosphono-alpha-D-mannopyranose; ALPHA-D-MANNOSE-6-PHOSPHATE; 6-O-phosphono-alpha-D-mannose; 6-O-phosphono-D-mannose; 6-O-phosphono-mannose |
| 33056 |  M6Q CHEMBL4595444 |
2 | C20 H25 N5 O2 | InChI=1S/C20H25N5O2/c21-1 6(11-14-5-2-1-3-6-14)20(2 7)25-10-4-7-17(25)19(26)2 4-13-15-8-9-23-18(22)12-1 5/h1-3,5-6,8-9,12,16-17H, 4,7,10-11,13,21H2,(H2,22, 23)(H,24,26)/t16-,17+/m1/ s1; LOSWCWUZWRHVLI-SJORKVTESA-N |
N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3 ccnc(N)c3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O )NCc3ccnc(c3)N)N; N[C@H](Cc1ccccc1)C(=O) N2CCC[C@H]2C(=O)NCc3ccnc(N)c3; c1ccc(cc1 )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(c3 )N)N |
(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide |
| 33057 |  M6R ZINC000003870804 |
4 | C6 H16 N O8 P | InChI=1S/C6H16NO8P/c7-3(1 -8)5(10)6(11)4(9)2-15-16( 12,13)14/h3-6,8-11H,1-2,7 H2,(H2,12,13,14)/t3-,4-,5 -,6-/m1/s1; LBNVXZROMBUNNQ-KVTDHHQDSA-N |
N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P] (O)(O)=O; C([C@H]([C@H]([C@@H]([C@@H](CO P(=O)(O)O)O)O)O)N)O; C(C(C(C(C(COP(=O)(O )O)O)O)O)N)O; N[CH](CO)[CH](O)[CH](O)[CH ](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C( O)C(N)CO |
5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL |
| 33058 |  M6S ZINC000095921403 |
1 | C23 H34 N6 O3 | InChI=1S/C23H34N6O3/c1-26 -19(30)14-27-20(16-5-3-2- 4-6-16)23(32)29-12-11-18( 29)22(31)28-13-15-7-9-17( 10-8-15)21(24)25/h7-10,16 ,18,20,27H,2-6,11-14H2,1H 3,(H3,24,25)(H,26,30)(H,2 8,31)/t18-,20+/m0/s1; SDEUQAIXWAGFLP-AZUAARDMSA-N |
O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NC C(=O)NC)C2CCCCC2)CC3; CNC(=O)CN[C@H](C1C CCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C( N)=N; CNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(= O)NCc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1 )CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3) NCC(=O)NC)\N; CNC(=O)CN[CH](C1CCCCC1)C(= O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N |
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide |
| 33059 |  M6T DB01682 |
4 | C13 H20 N4 O7 P2 S | InChI=1S/C13H20N4O7P2S/c1 -8-11(13(14)16-10(3)15-8) 6-17-7-27-12(9(17)2)4-5-2 3-26(21,22)24-25(18,19)20 /h7H,4-6H2,1-3H3,(H4-,14, 15,16,18,19,20,21,22); XTYXJYCWAJSHCY-UHFFFAOYSA-N |
Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](= O)(O)O[P@](=O)(O)[O-]; Cc1c(c(nc(n1)C)N) C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]; Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O) ([O-])=O)c2C)c(N)n1; Cc1nc(C)c(C[n+]2csc (CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N) n1 |
6'-METHYL-THIAMIN DIPHOSPHATE |
| 33060 |  M6U |
1 | C15 H14 F3 N3 O | InChI=1S/C15H14F3N3O/c1-2 -10-6-7-19-9-12(10)21-14( 22)8-11-4-3-5-13(20-11)15 (16,17)18/h3-7,9H,2,8H2,1 H3,(H,21,22); WFXWGHHTPVLTRG-UHFFFAOYSA-N |
CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F; FC( F)(F)c1cccc(CC(=O)Nc2cnccc2CC)n1 |
N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide |
| 33061 |  M6V ZINC000263620568 |
2 | C35 H61 N5 O10 | InChI=1S/C35H61N5O10/c1-1 2-18-46-27-22(5)26(48-32( 43)39-17-15-14-16-38-30(3 6)40-31(42)37-11)23(6)29( 41)47-24(13-2)35(10,45)28 -21(4)25(49-33(7,8)50-28) 20(3)19-34(27,9)44/h1,20- 28,44-45H,13-19H2,2-11H3, (H,39,43)(H4,36,37,38,40, 42)/t20-,21+,22+,23-,24-, 25+,26+,27-,28-,34-,35-/m 1/s1; IRLKKNSSXICGJE-BWSSOXMQSA-N |
[H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H]( [C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H ](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C) (C)O)OCC#C)C)\NC(=O)NC; N(CCCCNC(=N)/NC( NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1 )(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC NC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@] (C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C @H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH](C)[CH ](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH]( OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH ]([CH]2C)[C]1(C)O; CCC1C(C2C(C(C(CC(C(C( C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC) C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O |
(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate |
| 33062 |  M6W ZINC000019686046 |
2 | C6 H12 N2 O | InChI=1S/C6H12N2O/c1-7-6( 9)5-2-3-8-4-5/h5,8H,2-4H2 ,1H3,(H,7,9)/t5-/m0/s1; BVOWXWSHDIGNRE-YFKPBYRVSA-N |
CNC(=O)C1CCNC1; CNC(=O)[CH]1CCNC1; CNC(= O)[C@H]1CCNC1 |
(3~{S})-~{N}-methylpyrrolidine-3-carboxamide |
| 33063 |  M6X |
4 | C19 H20 N2 O6 | InChI=1S/C19H20N2O6/c22-1 9(20-23)5-6-21(9-13-1-3-1 5-17(7-13)26-11-24-15)10- 14-2-4-16-18(8-14)27-12-2 5-16/h1-4,7-8,23H,5-6,9-1 2H2,(H,20,22); BSWWAZYKBXDQTA-UHFFFAOYSA-N |
ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3 ; c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO 4)OCO2; ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc 2OCOc2c1 |
N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide |
| 33064 |  M6Y CHEMBL4518171 |
28 | C29 H31 F2 N5 O5 | InChI=1S/C29H31F2N5O5/c1- 17-13-24(35-41-17)29(40)3 4-23(15-26(37)36-12-6-9-2 5(36)19-7-4-3-5-8-19)28(3 9)33-18(2)27(38)32-16-20- 10-11-21(30)14-22(20)31/h 3-5,7-8,10-11,13-14,18,23 ,25H,6,9,12,15-16H2,1-2H3 ,(H,32,38)(H,33,39)(H,34, 40)/t18-,23-,25+/m0/s1; ZUCKFGZJAOBNRP-VVMVZBAXSA-N |
Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3) C(=O)NC(C)C(=O)NCc4ccc(cc4F)F; C[C@H](NC (=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC( =O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F; c1c(o nc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O )CC(N4CCCC4c3ccccc3)=O)C; Cc1cc(no1)C(=O )N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O )N[C@@H](C)C(=O)NCc4ccc(cc4F)F; C[CH](NC (=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O) c3cc(C)on3)C(=O)NCc4ccc(F)cc4F |
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name) |
| 33065 |  M6Z CHEMBL3467551 ZINC000095962066 |
2 | C9 H8 I N3 O | InChI=1S/C9H8IN3O/c1-11-9 (14)8-6-4-5(10)2-3-7(6)12 -13-8/h2-4H,1H3,(H,11,14) (H,12,13); RJUNKUYOTNQVNF-UHFFFAOYSA-N |
CNC(=O)c1c2cc(ccc2[nH]n1)I; CNC(=O)c1n[n H]c2ccc(I)cc12 |
5-iodanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide |
| 33066 |  M70 |
0 | C9 H18 N4 O2 | InChI=1S/C9H18N4O2/c10-7( 8(14)15)5-6-1-3-13(4-2-6) 9(11)12/h6-7H,1-5,10H2,(H 3,11,12)(H,14,15)/t7-/m0/ s1; CCTXTGQVXGVJLD-ZETCQYMHSA-N |
C1CN(CCC1CC(C(=O)O)N)C(=N)N; N[CH](CC1CC N(CC1)C(N)=N)C(O)=O; N[C@@H](CC1CCN(CC1) C(N)=N)C(O)=O; [H]/N=C(/N)\N1CCC(CC1)C[C @@H](C(=O)O)N |
(2S)-2-azanyl-3-(1-carbamimidoylpiperidin-4-yl)propanoic acid |
| 33067 |  M72 ZINC000098209151 |
4 | C10 H12 O4 | InChI=1S/C10H12O4/c1-14-9 (8(11)10(12)13)7-5-3-2-4- 6-7/h2-6,8-9,11H,1H3,(H,1 2,13)/t8-,9-/m1/s1; GXFJZAOTDOMEEI-RKDXNWHRSA-N |
COC(c1ccccc1)C(C(=O)O)O; O=C(O)C(O)C(OC) c1ccccc1; CO[CH]([CH](O)C(O)=O)c1ccccc1; CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1; CO[C @H](c1ccccc1)[C@H](C(=O)O)O |
(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid |
| 33068 |  M73 ZINC000083881741 |
2 | C28 H40 N2 O8 S | InChI=1S/C28H40N2O8S/c1-6 -20(2)17-30(39(34,35)24-1 4-12-23(36-4)13-15-24)18- 26(31)25(16-22-10-8-7-9-1 1-22)29-28(33)38-19-21(3) 27(32)37-5/h7-15,20-21,25 -26,31H,6,16-19H2,1-5H3,( H,29,33)/t20-,21-,25-,26+ /m0/s1; CVWATNIEMLNMNA-KZHJIPFUSA-N |
CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(= O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2 )OC; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC( C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2; CCC(C) CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O) S(=O)(=O)c2ccc(cc2)OC; CC[C@H](C)CN(C[C@ @H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C( =O)OC)[S](=O)(=O)c2ccc(OC)cc2; CC[CH](C) CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C )C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2 |
methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate |
| 33069 |  M74 ZINC000000167492 |
2 | C9 H10 O4 | InChI=1S/C9H10O4/c10-7(8( 11)9(12)13)6-4-2-1-3-5-6/ h1-5,7-8,10-11H,(H,12,13) /t7-,8+/m1/s1; BNOUUNAFHCJIJD-SFYZADRCSA-N |
c1ccc(cc1)C(C(C(=O)O)O)O; O[CH]([CH](O)c 1ccccc1)C(O)=O; c1ccc(cc1)[C@H]([C@@H](C (=O)O)O)O; O=C(O)C(O)C(O)c1ccccc1; O[C@@ H]([C@H](O)c1ccccc1)C(O)=O |
(2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid |
| 33070 |  M75 ZINC000068591950 |
2 | C6 H9 N3 O2 S | InChI=1S/C6H9N3O2S/c10-12 (11,9-5-1-2-5)6-3-7-4-8-6 /h3-5,9H,1-2H2,(H,7,8); JRINQCODSFQXLT-UHFFFAOYSA-N |
c1c(nc[nH]1)S(=O)(=O)NC2CC2; O=[S](=O)(N C1CC1)c2c[nH]cn2 |
~{N}-cyclopropyl-1~{H}-imidazole-4-sulfonamide |
| 33071 |  M76 CHEMBL3288269 ZINC000095920895 |
1 | C17 H13 F N2 O4 | InChI=1S/C17H13FN2O4/c18- 11-7-5-10(6-8-11)9-19-15( 21)14-12-3-1-2-4-13(12)16 (22)20(24)17(14)23/h1-8,2 3-24H,9H2,(H,19,21); KKAHXTQWSHRJRB-UHFFFAOYSA-N |
ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O) O; c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3c cc(cc3)F; Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C (=O)c3ccccc23 |
N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide |
| 33072 |  M77 CHEMBL38380 DB08162 ZINC000000006486 |
18 | C14 H17 N3 O2 S | InChI=1S/C14H17N3O2S/c18- 20(19,17-9-2-6-15-8-10-17 )14-4-1-3-12-11-16-7-5-13 (12)14/h1,3-5,7,11,15H,2, 6,8-10H2; NGOGFTYYXHNFQH-UHFFFAOYSA-N |
O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3; O=[S]( =O)(N1CCCNCC1)c2cccc3cnccc23; c1cc2cnccc 2c(c1)S(=O)(=O)N3CCCNCC3 |
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE; Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE |
| 33073 |  M78 ZINC000007007377 |
2 | C12 H14 N2 O | InChI=1S/C12H14N2O/c1-7-8 (2)14-11-5-4-9(6-10(7)11) 12(15)13-3/h4-6,14H,1-3H3 ,(H,13,15); UKUPFXPDMYJYSN-UHFFFAOYSA-N |
CNC(=O)c1ccc2[nH]c(C)c(C)c2c1; Cc1c([nH] c2c1cc(cc2)C(=O)NC)C |
~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide |
| 33074 |  M79 |
1 | C18 H26 Cl N3 O2 | InChI=1S/C18H26ClN3O2/c1- 18(2,21-15-6-4-3-5-7-15)1 7(24)22-10-8-14(9-11-22)1 3-20-16(23)12-19/h3-7,14, 21H,8-13H2,1-2H3,(H,20,23 ); WCADFXCJTLAGNP-UHFFFAOYSA-N |
CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CC l; CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2cc ccc2 |
2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide |
| 33075 |  M7A |
0 | C11 H18 N5 O7 P | InChI=1S/C11H18N5O7P/c1-1 5-4-16(10-6(15)9(12)13-3- 14-10)11-8(18)7(17)5(23-1 1)2-22-24(19,20)21/h3,5,7 -8,11,17-18H,2,4H2,1H3,(H 2,12,13,14)(H2,19,20,21)/ t5-,7-,8-,11-/m1/s1; FKHMVBQIIIBSCT-IOSLPCCCSA-N |
CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H] (O)[C@H]2O)c3ncnc(N)c13; CN1CN(c2c1c(ncn 2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)O)O)O; CN1CN(c2c1c(ncn2)N)C3C(C(C(O3) COP(=O)(O)O)O)O; CN1CN([CH]2O[CH](CO[P]( O)(O)=O)[CH](O)[CH]2O)c3ncnc(N)c13 |
7-methyl, adenosine-5'-monophosphate |
| 33076 |  M7B ZINC000004097441 |
2 | C7 H15 O10 P | InChI=1S/C7H15O10P/c8-2(1 -16-18(13,14)15)6-4(10)3( 9)5(11)7(12)17-6/h2-12H,1 H2,(H2,13,14,15)/t2-,3+,4 +,5+,6-,7-/m1/s1; SDADNVAZGVDAIM-ZUHYCWGWSA-N |
C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H ](O1)O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC( O)C1OC(O)C(O)C(O)C1O; C(C(C1C(C(C(C(O1)O )O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(O)=O )[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; O[C@ H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H]( O)[C@@H](O)[C@@H]1O |
7-O-phosphono-D-glycero-beta-D-manno-heptopyranose; 7-O-phosphono-D-glycero-beta-D-manno-heptose; 7-O-phosphono-D-glycero-D-manno-heptose; 7-O-phosphono-D-glycero-manno-heptose |
| 33077 |  M7C CHEMBL3310892 ZINC000098209152 |
1 | C15 H16 N2 O7 S | InChI=1S/C15H16N2O7S/c18- 6-8-9(19)10(20)11(21)15(2 4-8)13(23)17-14(25-15)16- 12(22)7-4-2-1-3-5-7/h1-5, 8-11,18-21H,6H2,(H,16,17, 22,23)/t8-,9-,10+,11-,15- /m1/s1; FROKMWINLHSJAI-XKJBLICVSA-N |
OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccccc3)[C H](O)[CH](O)[CH]1O; O=C3NC(=N/C(=O)c1ccc cc1)/SC32OC(C(O)C(O)C2O)CO; c1ccc(cc1)C( =O)N=C2NC(=O)C3(S2)C(C(C(C(O3)CO)O)O)O; c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@ @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C @H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@ H](O)[C@@H](O)[C@@H]1O |
N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide |
| 33078 |  M7D CHEMBL3261075 ZINC000169335912 |
3 | C21 H17 F N6 O | InChI=1S/C21H17FN6O/c1-21 (12-28-8-2-3-18(28)19(24) 27-21)15-9-14(5-6-16(15)2 2)26-20(29)17-7-4-13(10-2 3)11-25-17/h2-9,11H,12H2, 1H3,(H2,24,27)(H,26,29)/t 21-/m0/s1; FZFJUKOAGOAQFB-NRFANRHFSA-N |
C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O) c4ccc(cn4)C#N; C[C]1(Cn2cccc2C(=N1)N)c3c c(NC(=O)c4ccc(cn4)C#N)ccc3F; C[C@]1(Cn2c ccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc 3F; CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O )c4ccc(cn4)C#N; C(#N)c1cnc(cc1)C(Nc2cc(c (F)cc2)C4(N=C(c3cccn3C4)N)C)=O |
N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide |
| 33079 |  M7E |
1 | C26 H37 B10 O2 | InChI=1S/C26H37B10O2/c1-1 6(21-10-11-22-18(7-4-12-2 4(21,22)3)8-9-19-14-20(37 )15-23(38)17(19)2)6-5-13- 26-25-27(26)29(25)30(25)2 8(25,26)32(26)31(26,27)33 (27,29)35(29,30)34(28,30, 32)36(31,32,33)35/h8-9,16 ,20-23,37-38H,2,4-7,10-15 H2,1,3H3/q+3/b18-8+,19-9- /t16-,20-,21-,22+,23+,24- /m1/s1; AHSCVXNUZMYYOY-UUSULHAXSA-N |
C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%1 2%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9 %13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47 %14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)= CC=C%22C[CH](O)C[CH](O)C%22=C; C[C@H](CC C[C++]1234[B]567[B]89%10[B]%11%12%13[B]5 8%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B ]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[ C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C= C/%22C[C@@H](O)C[C@H](O)C/%22=C; B1234B5 67B189B212B33%10B454B656B787B911[C+]232B 4%105[C+2]7612CCCC(C)C1CCC2C1(CCCC2=CC=C 1CC(CC(C1=C)O)O)C; B1234B567B189B212B33% 10B454B656B787B911[C+]232B4%105[C+2]7612 CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C 2=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)C |
1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3 |
| 33080 |  M7F |
4 | C48 H82 O19 | InChI=1S/C48H82O19/c1-21( 9-13-31(45(4,5)61)66-43-4 0(37(58)34(55)27(20-51)64 -43)67-42-39(60)36(57)33( 54)26(19-50)63-42)22-15-1 6-46(6)28-12-10-23-24(48( 28,8)29(52)17-47(22,46)7) 11-14-30(44(23,2)3)65-41- 38(59)35(56)32(53)25(18-4 9)62-41/h10,21-22,24-43,4 9-61H,9,11-20H2,1-8H3/t21 -,22-,24-,25+,26+,27-,28- ,29-,30-,31+,32+,33+,34-, 35-,36-,37-,38+,39+,40+,4 1-,42-,43-,46-,47+,48-/m0 /s1; QATISCJMIITVAB-QZTXXCAKSA-N |
C[CH](CC[CH](O[CH]1O[CH](CO)[CH](O)[CH]( O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH] 2O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH] (CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH ]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C; CC(CCC (C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C( C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5C CC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C ; C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H] ([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@ @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H ]3CC[C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4C C=C6[C@@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H] ([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C; C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO)[C@ H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@ @H](O)[C@H](O)[C@H]2O)C(C)(C)O)[C@@H]3CC [C@@]4(C)[C@@H]5CC=C6[C@H](CC[C@H](O[C@@ H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6 (C)C)[C@]5(C)[C@@H](O)C[C@]34C |
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9R,10S,11S,13R,14S,17S)-17-[(2S,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| 33081 |  M7G ZINC000015521877 |
49 | C11 H18 N5 O11 P2 | InChI=1S/C11H17N5O11P2/c1 -15-3-16(8-5(15)9(19)14-1 1(12)13-8)10-7(18)6(17)4( 26-10)2-25-29(23,24)27-28 (20,21)22/h3-4,6-7,10,17- 18H,2H2,1H3,(H5-,12,13,14 ,19,20,21,22,23,24)/p+1/t 4-,6-,7-,10-/m1/s1; SBASPRRECYVBRF-KQYNXXCUSA-O |
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO P(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)( O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C 1O; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@ @H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)( O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P](O)(=O )O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(= O)c13; C[n+]1cn([C@@H]2O[C@H](CO[P](O)(= O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N) NC(=O)c13 |
7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE |
| 33082 |  M7H |
4 | C21 H24 N4 O2 | InChI=1S/C21H24N4O2/c1-14 (26)25-10-8-16(9-11-25)20 -12-18-21(24(20)2)22-13-1 9(23-18)15-4-6-17(27-3)7- 5-15/h4-7,12-13,16H,8-11H 2,1-3H3; HEAGFUMRBLFGAD-UHFFFAOYSA-N |
COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4) C(C)=O; CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n 3)c4ccc(cc4)OC |
1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone |
| 33083 |  M7I CHEMBL5194769 |
2 | C13 H11 F3 N2 O2 | InChI=1S/C13H11F3N2O2/c14 -13(15,16)9-4-1-8(2-5-9)3 -6-10-7-17-11(19)12(20)18 -10/h1-2,4-5,7H,3,6H2,(H, 17,19)(H,18,20); YIASGIMSIFVHQL-UHFFFAOYSA-N |
FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1; O =C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O; c1cc (ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F |
5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione |
| 33084 |  M7K CHEMBL3139027 ZINC000098209153 |
3 | C18 H18 F N3 | InChI=1S/C18H18FN3/c19-16 -3-1-2-14(10-16)12-21-9-8 -13-4-5-15-6-7-18(20)22-1 7(15)11-13/h1-7,10-11,21H ,8-9,12H2,(H2,20,22); GFTZBOUXJJDHLM-UHFFFAOYSA-N |
Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1; Fc1ccc c(c1)CNCCc2cc3nc(ccc3cc2)N; c1cc(cc(c1)F )CNCCc2ccc3ccc(nc3c2)N |
7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine |
| 33085 |  M7L |
1 | C11 H16 N3 O8 P | InChI=1S/C11H16N3O8P/c1-6 -10(15)8(3-14-9(5-21-12)1 1(16)17)7(2-13-6)4-22-23( 18,19)20/h2,15H,3-5,12H2, 1H3,(H,16,17)(H2,18,19,20 )/b14-9+; ICHYGZXBYNDCFX-NTEUORMPSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c 1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CON)C( =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\ CON)/C(=O)O)O |
3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
| 33086 |  M7M ZINC000098209154 |
4 | C13 H23 N5 O11 P2 | InChI=1S/C13H23N5O11P2/c1 -16(2)13-14-10-7(11(21)15 -13)17(3)5-18(10)12-9(20) 8(19)6(28-12)4-27-31(25,2 6)29-30(22,23)24/h6,8-9,1 2,19-20H,4-5H2,1-3H3,(H,2 5,26)(H,14,15,21)(H2,22,2 3,24)/t6-,8-,9-,12-/m1/s1; DHQQIEJARUGVNZ-WOUKDFQISA-N |
CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@ H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@ H]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H] 3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP (=O)(O)O)O)O; CN(C)C1=NC(=O)C2=C(N1)N(CN 2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[ CH](O)[CH]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C )C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C (=O)N=C(N(C)C)N2)C(O)C3O |
N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate) |
| 33087 |  M7N CHEMBL4524997 ZINC000009874905 |
1 | C21 H30 N6 O | InChI=1S/C21H30N6O/c1-3-2 5(4-2)17-19-8-6-18(7-9-19 )16-24-21(28)27-14-12-26( 13-15-27)20-22-10-5-11-23 -20/h5-11H,3-4,12-17H2,1- 2H3,(H,24,28); BZUHDDVBSAICQG-UHFFFAOYSA-N |
CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncc cn3; CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3nc ccn3)cc1 |
~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide |
| 33088 |  M7O CHEMBL561499 |
1 | C15 H14 N2 O3 | InChI=1S/C15H14N2O3/c18-1 4(19)12-8-4-5-9-13(12)17- 15(20)16-10-11-6-2-1-3-7- 11/h1-9H,10H2,(H,18,19)(H 2,16,17,20); QCLRLHJAKXQKSY-UHFFFAOYSA-N |
OC(=O)c1ccccc1NC(=O)NCc2ccccc2; c1ccc(cc 1)CNC(=O)Nc2ccccc2C(=O)O |
2-[(phenylmethyl)carbamoylamino]benzoic acid |
| 33089 |  M7P DB02470 ZINC000004097442 |
31 | C7 H15 O10 P | InChI=1S/C7H15O10P/c8-2(1 -16-18(13,14)15)6-4(10)3( 9)5(11)7(12)17-6/h2-12H,1 H2,(H2,13,14,15)/t2-,3+,4 +,5+,6-,7+/m1/s1; SDADNVAZGVDAIM-QTNLNCNHSA-N |
O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O; C(C(C 1C(C(C(C(O1)O)O)O)O)O)OP(=O)(O)O; O[C@H] (CO[P](O)(O)=O)[C@H]1O[C@H](O)[C@@H](O)[ C@@H](O)[C@@H]1O; O[CH](CO[P](O)(O)=O)[C H]1O[CH](O)[CH](O)[CH](O)[CH]1O; C([C@H] ([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O )O)O)O)OP(=O)(O)O |
7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose; D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE; 7-O-phosphono-D-glycero-alpha-D-manno-heptose; 7-O-phosphono-D-glycero-D-manno-heptose; 7-O-phosphono-D-glycero-manno-heptose |
| 33090 |  M7R |
1 | C37 H43 N O4 | InChI=1S/C37H43NO4/c1-2-1 4-42-34-13-8-26(19-31(36( 40)41)18-25-6-4-3-5-7-25) 20-32(34)24-38-35(39)30-9 -11-33(12-10-30)37-21-27- 15-28(22-37)17-29(16-27)2 3-37/h3-13,20,27-29,31H,2 ,14-19,21-24H2,1H3,(H,38, 39)(H,40,41)/t27-,28+,29- ,31-,37-/m1/s1; XYMQLACGAYNBRX-FJRQOFADSA-N |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C 3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O; CCCOc1cc c(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc (cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C 5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5C C(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O; O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(= O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6; CCCOc1 ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c 3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6) C4)C5 |
(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid |
| 33091 |  M7S |
1 | C37 H43 N O4 | InChI=1S/C37H43NO4/c1-2-1 4-42-34-13-8-26(19-31(36( 40)41)18-25-6-4-3-5-7-25) 20-32(34)24-38-35(39)30-9 -11-33(12-10-30)37-21-27- 15-28(22-37)17-29(16-27)2 3-37/h3-13,20,27-29,31H,2 ,14-19,21-24H2,1H3,(H,38, 39)(H,40,41)/t27-,28+,29- ,31-,37-/m0/s1; XYMQLACGAYNBRX-JIKNKQOGSA-N |
CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC (=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH ](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc 2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O )O; CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1 CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2] [CH](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc (cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6cccc c6)C(=O)O; O=C(O)C(Cc1ccccc1)Cc2cc(c(OCC C)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5 )C6 |
(2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid |
| 33092 |  M7T CHEMBL4588022 ZINC000024831519 |
1 | C22 H28 N4 O2 S | InChI=1S/C22H28N4O2S/c27- 21(20-4-3-15-29-20)25-11- 13-26(14-12-25)22(28)23-1 6-18-5-7-19(8-6-18)17-24- 9-1-2-10-24/h3-8,15H,1-2, 9-14,16-17H2,(H,23,28); UTOUOHONUGPBCF-UHFFFAOYSA-N |
c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3 )CN4CCCC4; O=C(NCc1ccc(CN2CCCC2)cc1)N3CC N(CC3)C(=O)c4sccc4 |
~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide |
| 33093 |  M7U |
20 | C38 H75 O8 P | InChI=1S/C38H75O8P/c1-4-6 -8-10-12-13-14-15-16-17-1 8-24-28-32-38(40)46-36(34 -45-47(41,42)43)33-44-37( 39)31-27-23-20-19-22-26-3 0-35(3)29-25-21-11-9-7-5- 2/h35-36H,4-34H2,1-3H3,(H 2,41,42,43)/p-2/t35-,36-/ m1/s1; DHZGLVWUKHQXOO-LQFQNGICSA-L |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC( C)CCCCCCCC)COP(=O)(O)O; CCCCCCCCCCCCCCCC (=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCC CC)COP(=O)(O)O; [O-]P(=O)([O-])OCC(OC(=O )CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCC CCCC; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C CCCCCCC[CH](C)CCCCCCCC)CO[P](O)(O)=O; CC CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC [C@H](C)CCCCCCCC)CO[P](O)(O)=O |
(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate |
| 33094 |  M7V CHEMBL2365794 ZINC000095598690 |
2 | C10 H17 N O4 | InChI=1S/C10H17NO4/c1-2-3 -4-10(9(14)15)5-6(10)7(11 )8(12)13/h6-7H,2-5,11H2,1 H3,(H,12,13)(H,14,15)/t6- ,7-,10-/m0/s1; CJQORTJFEFUXDX-BYULHYEWSA-N |
CCCC[C]1(C[CH]1[CH](N)C(O)=O)C(O)=O; CCC CC1(CC1C(C(=O)O)N)C(=O)O; CCCC[C@@]1(C[C @H]1[C@@H](C(=O)O)N)C(=O)O; CCCC[C@@]1(C [C@H]1[C@H](N)C(O)=O)C(O)=O; CCCCC1(C(C( C(O)=O)N)C1)C(O)=O |
(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid |
| 33095 |  M7W CHEMBL4456056 ZINC000009736060 |
1 | C20 H24 N4 O3 | InChI=1S/C20H24N4O3/c1-15 (25)17-4-6-18(7-5-17)23-9 -11-24(12-10-23)20(26)22- 14-16-3-8-19(27-2)21-13-1 6/h3-8,13H,9-12,14H2,1-2H 3,(H,22,26); IWZIKMPFQUSSMX-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(n c3)OC; COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc 3)C(C)=O)cn1 |
4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide |
| 33096 |  M7X CHEMBL4784276 |
1 | C14 H13 Cl N2 O | InChI=1S/C14H13ClN2O/c1-1 0-5-13(9-16-8-10)17-14(18 )7-11-3-2-4-12(15)6-11/h2 -6,8-9H,7H2,1H3,(H,17,18); BMYRQBMWNFDONV-UHFFFAOYSA-N |
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc1c c(C)cnc1)Cc1cccc(Cl)c1; Cc1cncc(NC(=O)Cc 2cccc(Cl)c2)c1 |
2-(3-chlorophenyl)-N-(5-methylpyridin-3-yl)acetamide |
| 33097 |  M7Y |
3 | C19 H25 N3 O3 | InChI=1S/C19H25N3O3/c1-19 (2)13-21(15-8-4-5-9-15)18 (24)22(19)16-10-6-3-7-14( 16)11-12-17(23)20-25/h3,6 -7,10-12,15,25H,4-5,8-9,1 3H2,1-2H3,(H,20,23)/b12-1 1+; ILHJFGLWWDTUKY-VAWYXSNFSA-N |
CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3/C=C/C(= O)NO; CC1(CN(C(=O)N1c2ccccc2/C=C/C(=O)NO )C3CCCC3)C; CC1(C)CN(C2CCCC2)C(=O)N1c3cc ccc3C=CC(=O)NO; CC1(CN(C(=O)N1c2ccccc2C= CC(=O)NO)C3CCCC3)C; c1(c([C@H]=CC(=O)NO) cccc1)N3C(CN(C2CCCC2)C3=O)(C)C |
(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide |
| 33098 |  M7Z CHEMBL4290656 |
1 | C20 H21 Cl N4 O | InChI=1S/C20H21ClN4O/c21- 15-6-4-14(5-7-15)20(26)22 -16-8-9-17-18(12-16)24-19 (23-17)13-25-10-2-1-3-11- 25/h4-9,12H,1-3,10-11,13H 2,(H,22,26)(H,23,24); BKSMGCKPKGVUHS-UHFFFAOYSA-N |
c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC CCC4)Cl; Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4C CCCC4)[nH]c3c2 |
4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide |
| 33099 |  M80 ZINC000058660571 |
1 | C26 H26 N2 O5 | InChI=1S/C26H26N2O5/c29-2 4(30)16-13-19-11-14-22(15 -12-19)27-25(31)23(17-20- 7-3-1-4-8-20)28-26(32)33- 18-21-9-5-2-6-10-21/h1-12 ,14-15,23H,13,16-18H2,(H, 27,31)(H,28,32)(H,29,30)/ t23-/m0/s1; UUUSYJRIAPGCQL-QHCPKHFHSA-N |
OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(= O)OCc3ccccc3)cc1; c1ccc(cc1)CC(C(=O)Nc2c cc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3; OC(=O) CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3c cccc3)cc1; O=C(O)CCc1ccc(cc1)NC(=O)C(NC( =O)OCc2ccccc2)Cc3ccccc3; c1ccc(cc1)C[C@@ H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3cc ccc3 |
3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID |
| 33100 |  M81 ZINC000004856082 |
2 | C12 H9 Cl N2 O4 | InChI=1S/C12H9ClN2O4/c13- 8-4-2-1-3-7(8)6-15-10(12( 18)19)5-9(14-15)11(16)17/ h1-5H,6H2,(H,16,17)(H,18, 19); DUFXLIZIBVXLGN-UHFFFAOYSA-N |
c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl; O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O; OC(= O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O |
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid |
| 33101 |  M82 CHEMBL4444396 |
1 | C20 H21 I N4 O | InChI=1S/C20H21IN4O/c21-1 5-6-4-14(5-7-15)20(26)22- 16-8-9-17-18(12-16)24-19( 23-17)13-25-10-2-1-3-11-2 5/h4-9,12H,1-3,10-11,13H2 ,(H,22,26)(H,23,24); BNHCQPUZQJMKRK-UHFFFAOYSA-N |
c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC CCC4)I; Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCC CC4)[nH]c3c2 |
4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide |
| 33102 |  M83 CHEMBL4648479 ZINC000006863124 |
4 | C12 H7 N O3 | InChI=1S/C12H7NO3/c13-7-8 -2-1-3-9(6-8)10-4-5-11(16 -10)12(14)15/h1-6H,(H,14, 15); ZBBYBWMLIOUQRN-UHFFFAOYSA-N |
c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N; OC(=O)c1 oc(cc1)c2cccc(c2)C#N |
5-(3-cyanophenyl)furan-2-carboxylic acid |
| 33103 |  M84 CHEMBL1234186 ZINC000020226998 |
1 | C16 H15 N O3 | InChI=1S/C16H15NO3/c18-15 (19)11-8-12-6-9-14(10-7-1 2)17-16(20)13-4-2-1-3-5-1 3/h1-7,9-10H,8,11H2,(H,17 ,20)(H,18,19); YJZMWAPBBIMKSU-UHFFFAOYSA-N |
O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2; c1ccc( cc1)C(=O)Nc2ccc(cc2)CCC(=O)O; OC(=O)CCc1 ccc(NC(=O)c2ccccc2)cc1 |
3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID |
| 33104 |  M85 CHEMBL3736586 ZINC000263620934 |
8 | C18 H19 N3 O | InChI=1S/C18H19N3O/c1-20- 11-13-3-2-4-16(9-13)22-12 -14-5-6-15-7-8-18(19)21-1 7(15)10-14/h2-10,20H,11-1 2H2,1H3,(H2,19,21); QFZGTQOWVVISDX-UHFFFAOYSA-N |
CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCc1c ccc(OCc2ccc3ccc(N)nc3c2)c1 |
7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine |
| 33105 |  M86 CHEMBL2165916 ZINC000095553552 |
2 | C28 H40 N4 O7 S | InChI=1S/C28H40N4O7S/c1-4 -21(2)19-32(40(36,37)24-1 2-10-23(38-3)11-13-24)20- 26(33)25(18-22-8-6-5-7-9- 22)30-28(35)39-17-16-31-1 5-14-29-27(31)34/h5-13,21 ,25-26,33H,4,14-20H2,1-3H 3,(H,29,34)(H,30,35)/t21- ,25-,26+/m0/s1; KVKPWRDMMABYRK-OUIFVKKZSA-N |
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2 =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN (C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2 =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN (C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CC NC2=O)[S](=O)(=O)c3ccc(OC)cc3; O=S(=O)(c 1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2 C(=O)NCC2)Cc3ccccc3; CC[CH](C)CN(C[CH](O )[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](= O)(=O)c3ccc(OC)cc3 |
2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
| 33106 |  M87 CHEMBL3139371 ZINC000098209156 |
5 | C18 H18 F N3 | InChI=1S/C18H18FN3/c19-16 -3-1-2-13(10-16)8-9-21-12 -14-4-5-15-6-7-18(20)22-1 7(15)11-14/h1-7,10-11,21H ,8-9,12H2,(H2,20,22); YXSBPQQVHVXHJN-UHFFFAOYSA-N |
c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N; Nc1c cc2ccc(CNCCc3cccc(F)c3)cc2n1; Fc1cccc(c1 )CCNCc2cc3nc(ccc3cc2)N |
7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine |
| 33107 |  M88 |
4 | C19 H36 O4 | InChI=1S/C19H36O4/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-19(22)23-17-18(21)16 -20/h8-9,18,20-21H,2-7,10 -17H2,1H3/b9-8-/t18-/m0/s 1; CRXZGWVXXGFOLB-GIFJBRJJSA-N |
CCCCCCC\C=C/CCCCCCC(=O)OC[C@@H](O)CO; CC CCCCCC=CCCCCCCC(=O)OCC(CO)O; CCCCCCC/C=C \CCCCCCC(=O)OC[C@H](CO)O; CCCCCCCC=CCCCC CCC(=O)OC[CH](O)CO |
1-(8Z-hexadecenoyl)-sn-glycerol; 2,3-dihydroxypropyl (Z)-hexadec-8-enoate; [(2S)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-8-enoate |
| 33108 |  M89 CHEMBL5186374 |
1 | C13 H9 N3 O3 S | InChI=1S/C13H9N3O3S/c14-4 -7-1-2-10-9(3-7)19-6-11(2 0-10)8-5-15-12(17)13(18)1 6-8/h1-3,5,11H,6H2,(H,15, 17)(H,16,18)/t11-/m0/s1; GRRZGHVZXKQFHU-NSHDSACASA-N |
c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O) N3; c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O) N3; O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2) C#N; O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C #N; O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N |
(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile |
| 33109 |  M8A ZINC000263620226 |
1 | C22 H24 N2 O4 | InChI=1S/C22H24N2O4/c25-1 5-5-8-17-10-12-19(13-11-1 7)23-21(26)20-9-4-14-24(2 0)22(27)28-16-18-6-2-1-3- 7-18/h1-3,6-7,10-13,15,20 H,4-5,8-9,14,16H2,(H,23,2 6)/t20-/m1/s1; ACUUWDZYZLDIFD-HXUWFJFHSA-N |
c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3) CCC=O; c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O )Nc3ccc(cc3)CCC=O; O=CCCc1ccc(NC(=O)[CH] 2CCCN2C(=O)OCc3ccccc3)cc1; O=CCCc1ccc(NC (=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1; O=CC Cc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC 3 |
benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate |
| 33110 |  M8B CHEMBL3086264 ZINC000098209157 |
2 | C37 H52 Br N5 O6 | InChI=1S/C37H52BrN5O6/c1- 35(2,3)29-31(44)39-21-9-8 -11-25-12-14-26(15-13-25) 23-37(48,33(46)40-29)20-1 0-22-43(24-27-16-18-28(38 )19-17-27)42-32(45)30(36( 4,5)6)41-34(47)49-7/h8-9, 12-19,29-30,48H,10-11,20- 24H2,1-7H3,(H,39,44)(H,40 ,46)(H,41,47)(H,42,45)/b9 -8-/t29-,30-,37-/m1/s1; SFNMYSUIYNOTIA-HIOXXDBGSA-N |
COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC =CCNC(=O)[CH](NC1=O)C(C)(C)C)cc2)Cc3ccc( Br)cc3)C(C)(C)C; O=C(OC)NC(C(=O)NN(Cc1cc c(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2cc c(cc2)C3)C(C)(C)C)C(C)(C)C; CC(C)(C)[C@H ]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1) (CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C )NC(=O)OC)O; CC(C)(C)C1C(=O)NCC=CCc2ccc( cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O )C(C(C)(C)C)NC(=O)OC)O; COC(=O)N[C@H](C( =O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C @@H](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C( C)(C)C |
|
| 33111 |  M8C ZINC000004336492 |
15 | C7 H12 O7 | InChI=1S/C7H12O7/c1-13-7( 12)5-3(9)2(8)4(10)6(11)14 -5/h2-6,8-11H,1H3/t2-,3+, 4+,5-,6-/m0/s1; DICCNWCUKCYGNF-KGJVWPDLSA-N |
COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[ C@H]1O; COC(=O)[C@@H]1[C@@H]([C@@H]([C@H ]([C@H](O1)O)O)O)O; O=C(OC)C1OC(O)C(O)C( O)C1O; COC(=O)C1C(C(C(C(O1)O)O)O)O; COC( =O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O |
methyl alpha-D-galactopyranuronate; ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE |
| 33112 |  M8D CHEMBL3622844 ZINC000473119767 |
1 | C22 H27 N3 | InChI=1S/C22H27N3/c1-2-3- 4-9-19-14-20-18(10-6-11-2 1(20)25-22(19)24)13-16-7- 5-8-17(12-16)15-23/h5-8,1 0-12,14H,2-4,9,13,15,23H2 ,1H3,(H2,24,25); MJTYFAQITQYOAV-UHFFFAOYSA-N |
CCCCCc1cc2c(cccc2nc1N)Cc3cccc(c3)CN; CCC CCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N |
5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine |
| 33113 |  M8E DB08163 ZINC000053683388 |
2 | C17 H27 N7 O4 | InChI=1S/C17H27N7O4/c1-3- 11-22-12-15(18)20-9-21-16 (12)24(11)17-14(26)13(25) 10(28-17)8-23(2)6-4-5-7-2 7-19/h3,9-10,13-14,17,25- 26H,1,4-8,19H2,2H3,(H2,18 ,20,21)/t10-,13-,14-,17-/ m1/s1; XUKYGMIDWKBMIW-IWCJZZDYSA-N |
CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C= C)O)O; C[N@@](CCCCON)C[C@@H]1[C@H]([C@H] ([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O; n2c1 c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C )N; CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O) n2c(C=C)nc3c(N)ncnc23; CN(CCCCON)C[C@H]1 O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)n cnc23 |
5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine |
| 33114 |  M8F ZINC000098209158 |
1 | C14 H25 N3 O6 S2 | InChI=1S/C14H25N3O6S2/c1- 25-6-5-9(14(22)23)17-12(1 9)10(7-24)16-11(18)4-2-3- 8(15)13(20)21/h8-10,24H,2 -7,15H2,1H3,(H,16,18)(H,1 7,19)(H,20,21)(H,22,23)/t 8-,9+,10-/m0/s1; IHAISQWKLZGNMD-AEJSXWLSSA-N |
CSCC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C (O)=O)C(O)=O; CSCC[C@@H](NC(=O)[C@H](CS) NC(=O)CCC[C@H](N)C(O)=O)C(O)=O; O=C(NC(C (=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS; CSC C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C @@H](C(=O)O)N; CSCCC(C(=O)O)NC(=O)C(CS)N C(=O)CCCC(C(=O)O)N |
N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine; L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine |
| 33115 |  M8G |
3 | C22 H18 N2 O4 | InChI=1S/C22H18N2O4/c25-2 1(24-27)15-14-16-8-4-6-12 -19(16)23-22(26)18-11-5-7 -13-20(18)28-17-9-2-1-3-1 0-17/h1-15,27H,(H,23,26)( H,24,25)/b15-14+; URROCBSFNUKVTR-CCEZHUSRSA-N |
ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccc cc3; c1ccc(cc1)Oc2ccccc2C(=O)Nc3ccccc3C= CC(=O)NO; c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3 \C=C\C(=O)NO)=O; c1ccc(cc1)Oc2ccccc2C(=O )Nc3ccccc3/C=C/C(=O)NO; ONC(=O)C=Cc1cccc c1NC(=O)c2ccccc2Oc3ccccc3 |
N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide |
| 33116 |  M8I ZINC000002884492 |
1 | C20 H17 F N2 O3 | InChI=1S/C20H17FN2O3/c21- 15-5-1-13(2-6-15)18-11-9- 17(10-12-19(24)25)23(18)1 6-7-3-14(4-8-16)20(22)26/ h1-9,11H,10,12H2,(H2,22,2 6)(H,24,25); DVEWQLDDFLVLMR-UHFFFAOYSA-N |
NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F )cc1; NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c 3ccc(F)cc3; c1cc(ccc1c2ccc(n2c3ccc(cc3)C (=O)N)CCC(=O)O)F |
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid |
| 33117 |  M8J CHEMBL4435918 |
2 | C15 H18 N4 O5 S | InChI=1S/C15H18N4O5S/c16- 25(23,24)11-5-3-10(4-6-11 )17-12(20)9-19-13(21)15(1 8-14(19)22)7-1-2-8-15/h3- 6H,1-2,7-9H2,(H,17,20)(H, 18,22)(H2,16,23,24); PWGCLXASZRXSOJ-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S( =O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)CN2C(= O)NC3(CCCC3)C2=O)cc1; c1cc(ccc1NC(CN3C(C 2(CCCC2)NC3=O)=O)=O)S(N)(=O)=O |
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide |
| 33118 |  M8K CHEMBL4287247 |
1 | C21 H21 N5 O | InChI=1S/C21H21N5O/c22-13 -15-4-6-16(7-5-15)21(27)2 3-17-8-9-18-19(12-17)25-2 0(24-18)14-26-10-2-1-3-11 -26/h4-9,12H,1-3,10-11,14 H2,(H,23,27)(H,24,25); PYUJNKLBJTZGDT-UHFFFAOYSA-N |
O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(c c4)C#N; c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc ([nH]3)CN4CCCCC4 |
4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide |
| 33119 |  M8M CHEMBL1187584 ZINC000040379157 |
2 | C14 H23 N7 O4 | InChI=1S/C14H23N7O4/c1-7- 19-9-12(15)17-6-18-13(9)2 1(7)14-11(23)10(22)8(25-1 4)5-20(2)3-4-24-16/h6,8,1 0-11,14,22-23H,3-5,16H2,1 -2H3,(H2,15,17,18)/t8-,10 -,11-,14-/m1/s1; MIGFZONTOHGZMB-IDTAVKCVSA-N |
Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H] (O3)C[N@@](C)CCON)O)O)N; CN(CCON)C[CH]1O [CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O) N; CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1 O)n2c(C)nc3c(N)ncnc23; n2c1c(ncnc1n(c2C) C3OC(C(O)C3O)CN(CCON)C)N |
5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine |
| 33120 |  M8N |
1 | C13 H22 N2 O | InChI=1S/C13H22N2O/c1-10( 2)4-5-12-6-7-13(11(3)8-12 )14-9-15-16/h6-8,10,14-16 H,4-5,9H2,1-3H3; BNHIDDHQCYEQMT-UHFFFAOYSA-N |
Cc1cc(ccc1NCNO)CCC(C)C; CC(C)CCc1ccc(NCN O)c(C)c1 |
~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine |
| 33121 |  M8O CHEMBL1743220 |
1 | C8 H8 O6 | InChI=1S/C8H8O6/c9-5(1-2- 7(11)12)3-6(10)4-8(13)14/ h1-2H,3-4H2,(H,11,12)(H,1 3,14); GACSIVHAIFQKTC-UHFFFAOYSA-N |
O=C(/C=C\C(=O)O)CC(=O)CC(=O)O; OC(=O)CC( =O)CC(=O)\C=C/C(O)=O; C(C(=O)CC(=O)O)C(= O)C=CC(=O)O; OC(=O)CC(=O)CC(=O)C=CC(O)=O |
4-Maleylacetoacetic acid |
| 33122 |  M8P CHEMBL3310895 ZINC000098209159 |
1 | C19 H18 N2 O7 S | InChI=1S/C19H18N2O7S/c22- 8-12-13(23)14(24)15(25)19 (28-12)17(27)21-18(29-19) 20-16(26)11-6-5-9-3-1-2-4 -10(9)7-11/h1-7,12-15,22- 25H,8H2,(H,20,21,26,27)/t 12-,13-,14+,15-,19-/m1/s1; YJXSIZXIPBKFHB-ULPMNANESA-N |
OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccc4cc ccc4c3)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc2 cc(ccc2c1)C(=O)N=C3NC(=O)C4(S3)C(C(C(C(O 4)CO)O)O)O; c1ccc2cc(ccc2c1)C(=O)/N=C\3/ NC(=O)[C@]4(S3)[C@@H]([C@H]([C@@H]([C@H] (O4)CO)O)O)O; O=C4NC(=N/C(=O)c2cc1ccccc1 cc2)/SC43OC(C(O)C(O)C3O)CO; OC[CH]1O[C]2 (SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[CH](O)[ CH](O)[CH]1O |
N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide |
| 33123 |  M8Q CHEMBL4159330 |
5 | C15 H15 N O4 S | InChI=1S/C15H15NO4S/c1-21 (19,20)16-10-11-4-2-5-12( 8-11)13-6-3-7-14(9-13)15( 17)18/h2-9,16H,10H2,1H3,( H,17,18); SPDMRDWNPIVNCJ-UHFFFAOYSA-N |
CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O; C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O |
3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid |
| 33124 |  M8R |
1 | C22 H19 N3 O5 | InChI=1S/C22H19N3O5/c26-2 0-9-10-23-19(25-20)11-18( 21(27)28)24-22(29)30-12-1 7-15-7-3-1-5-13(15)14-6-2 -4-8-16(14)17/h1-8,10,17- 18H,9,11-12H2,(H,24,29)(H ,27,28)/t18-/m0/s1; SRYLOGZQEQKDOT-SFHVURJKSA-N |
c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](CC4 =NC(=O)CC=N4)C(=O)O; OC(=O)[C@H](CC1=NC( =O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24; c1 ccc2c(c1)-c3ccccc3C2COC(=O)NC(CC4=NC(=O) CC=N4)C(=O)O; OC(=O)[CH](CC1=NC(=O)CC=N1 )NC(=O)OCC2c3ccccc3c4ccccc24 |
(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid |
| 33125 |  M8S CHEMBL4473062 |
1 | C17 H22 N4 O5 S | InChI=1S/C17H22N4O5S/c18- 27(25,26)13-7-5-12(6-8-13 )19-14(22)11-21-15(23)17( 20-16(21)24)9-3-1-2-4-10- 17/h5-8H,1-4,9-11H2,(H,19 ,22)(H,20,24)(H2,18,25,26 ); WALKBCDYHSEIBJ-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC CC3)C2=O)cc1; c1cc(ccc1NC(CN3C(=O)C2(CCC CCC2)NC3=O)=O)S(N)(=O)=O; c1cc(ccc1NC(=O )CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N |
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide |
| 33126 |  M8T CHEMBL5093813 |
1 | C20 H22 F2 N10 O10 P2 | InChI=1S/C20H22F2N10O10P2 /c21-9-13-7(39-19(9)31-5- 29-11-15(23)25-3-27-17(11 )31)1-37-43(33,34)42-14-8 (2-38-44(35,36)41-13)40-2 0(10(14)22)32-6-30-12-16( 24)26-4-28-18(12)32/h3-10 ,13-14,19-20H,1-2H2,(H,33 ,34)(H,35,36)(H2,23,25,27 )(H2,24,26,28)/t7-,8-,9-, 10-,13-,14-,19-,20-/m1/s1; LMPBRGUYJGJYOI-QPMBAPTHSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)( =O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P]( O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67; c 1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O )O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N; N c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[ CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4 [CH]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c n2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O) OC(C5F)n6cnc7c6ncnc7N)O)F)N |
2'-fluoro-,3',3'-c-di-AMP |
| 33127 |  M8V CHEMBL4541654 ZINC000003271919 |
1 | C16 H20 N4 O5 S | InChI=1S/C16H20N4O5S/c17- 26(24,25)12-6-4-11(5-7-12 )18-13(21)10-20-14(22)16( 19-15(20)23)8-2-1-3-9-16/ h4-7H,1-3,8-10H2,(H,18,21 )(H,19,23)(H2,17,24,25); KZSVRJBEJFDDMB-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S (=O)(=O)N; c1cc(ccc1NC(CN3C(C2(CCCCC2)NC 3=O)=O)=O)S(N)(=O)=O; N[S](=O)(=O)c1ccc( NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 |
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide |
| 33128 |  M8X CHEMBL5408499 |
1 | C19 H28 N2 O | InChI=1S/C19H28N2O/c1-21( 12-11-15-7-4-2-3-5-8-15)1 4-16-13-20-19-17(16)9-6-1 0-18(19)22/h6,9-10,13,15, 20,22H,2-5,7-8,11-12,14H2 ,1H3; MNMQAHKGWMLPCY-UHFFFAOYSA-N |
CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3O; CN(CC C1CCCCCC1)Cc2c[nH]c3c(O)cccc23 |
3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol |
| 33129 |  M8Y CHEMBL3086263 ZINC000098209160 |
2 | C36 H50 Br N5 O6 | InChI=1S/C36H50BrN5O6/c1- 24(2)29-31(43)38-20-8-7-1 0-25-11-13-26(14-12-25)22 -36(47,33(45)39-29)19-9-2 1-42(23-27-15-17-28(37)18 -16-27)41-32(44)30(35(3,4 )5)40-34(46)48-6/h7-8,11- 18,24,29-30,47H,9-10,19-2 3H2,1-6H3,(H,38,43)(H,39, 45)(H,40,46)(H,41,44)/b8- 7-/t29-,30+,36+/m0/s1; BWYPGXCADMHJEF-MFVTUPNBSA-N |
CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)( CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(= O)OC)O; CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc 2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC( =O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[C @H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC (=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3 )C(C)(C)C; COC(=O)N[CH](C(=O)NN(CCC[C]1( O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2 )Cc3ccc(Br)cc3)C(C)(C)C |
|
| 33130 |  M8Z CHEMBL4640712 |
1 | C24 H30 N8 O | InChI=1S/C24H30N8O/c1-23( 2,13-25)15-8-16(24(3,4)14 -26)10-18(9-15)30-21-19(2 0(28)33)11-29-22(31-21)32 -7-5-6-17(27)12-32/h8-11, 17H,5-7,12,27H2,1-4H3,(H2 ,28,33)(H,29,30,31)/t17-/ m0/s1; RJTDRNOTQRMDCY-KRWDZBQOSA-N |
CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@ H](N)C3)cc(c1)C(C)(C)C#N; CC(C)(C#N)c1cc (cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C( C)(C)C#N; CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)= O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N; CC(C) (C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H]( C3)N)C(=O)N)C(C)(C)C#N |
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
| 33131 |  M90 CHEMBL118719 ZINC000027108570 |
1 | C34 H49 N5 O6 S | InChI=1S/C34H49N5O6S/c1-4 6-23-29(32(41)37-28(20-24 -8-4-2-5-9-24)30(40)22-44 -27-12-16-36-17-13-27)38- 33(42)31(21-25-10-6-3-7-1 1-25)45-34(43)39-18-14-26 (35)15-19-39/h3,6-7,10-13 ,16-17,24,26,28-31,40H,2, 4-5,8-9,14-15,18-23,35H2, 1H3,(H,37,41)(H,38,42)/t2 8-,29-,30-,31-/m0/s1; KLENYDNRGAWIAG-ORYMTKCHSA-N |
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2C C[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@ @H](O)COc4ccncc4; CSC[CH](NC(=O)[CH](Cc1 ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](C C3CCCCC3)[CH](O)COc4ccncc4; CSC[C@@H](C( =O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O) NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N; CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)N C(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N; O=C( NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC (=O)N3CCC(N)CC3)Cc4ccccc4)CSC |
(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate |
| 33132 |  M91 CHEMBL116427 ZINC000027105955 |
1 | C34 H49 N5 O6 S | InChI=1S/C34H49N5O6S/c1-4 6-23-28(32(42)36-27(20-24 -10-4-2-5-11-24)29(40)22- 39-17-9-8-14-31(39)41)37- 33(43)30(21-25-12-6-3-7-1 3-25)45-34(44)38-18-15-26 (35)16-19-38/h3,6-9,12-14 ,17,24,26-30,40H,2,4-5,10 -11,15-16,18-23,35H2,1H3, (H,36,42)(H,37,43)/t27-,2 8-,29-,30-/m0/s1; HYLLVLPQGWZUHR-KRCBVYEFSA-N |
CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C N2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC( =O)N4CCC(CC4)N; CSCC(C(=O)NC(CC1CCCCC1)C (CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O )N4CCC(CC4)N; O=C1C=CC=CN1CC(O)C(NC(=O)C (NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC )CC4CCCCC4; CSC[CH](NC(=O)[CH](Cc1ccccc1 )OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCC C3)[CH](O)CN4C=CC=CC4=O; CSC[C@H](NC(=O) [C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C (=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=C C4=O |
(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate |
| 33133 |  M92 CHEMBL4635883 |
1 | C21 H31 N7 O | InChI=1S/C21H31N7O/c1-12( 2)17-8-15(9-18(26-17)13(3 )4)25-20-16(19(23)29)10-2 4-21(27-20)28-7-5-6-14(22 )11-28/h8-10,12-14H,5-7,1 1,22H2,1-4H3,(H2,23,29)(H ,24,25,26,27)/t14-/m0/s1; BWBUPDTUXQDHSX-AWEZNQCLSA-N |
CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[ C@@H](C3)N)C(=O)N; CC(C)c1cc(cc(n1)C(C)C )Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N; CC(C)c1 cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1 )C(C)C; CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC [C@H](N)C3)cc(n1)C(C)C |
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide |
| 33134 |  M93 |
1 | C16 H15 Cl N2 O3 | InChI=1S/C16H15ClN2O3/c17 -11-1-2-15-13(7-11)12(4-6 -22-15)16(21)19-14-8-18-5 -3-10(14)9-20/h1-3,5,7-8, 12,20H,4,6,9H2,(H,19,21)/ t12-/m1/s1; XLONNNGKPLHXDC-GFCCVEGCSA-N |
OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23; OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21; c1c c2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO; c1cc2 c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO; OC c1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23 |
(4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 33135 |  M94 CHEMBL3736584 ZINC000263620552 |
6 | C19 H21 N3 O | InChI=1S/C19H21N3O/c1-21- 10-9-14-3-2-4-17(11-14)23 -13-15-5-6-16-7-8-19(20)2 2-18(16)12-15/h2-8,11-12, 21H,9-10,13H2,1H3,(H2,20, 22); IHPWSPZSFKTYCX-UHFFFAOYSA-N |
CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCCc 1cccc(OCc2ccc3ccc(N)nc3c2)c1 |
7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine |
| 33136 |  M95 CHEMBL3092519 ZINC000098209161 |
1 | C20 H19 N3 O3 | InChI=1S/C20H19N3O3/c24-1 3-15(12-14-6-2-1-3-7-14)2 1-19(25)11-10-18-22-17-9- 5-4-8-16(17)20(26)23-18/h 1-11,15,24H,12-13H2,(H,21 ,25)(H,22,23,26)/b11-10+/ t15-/m0/s1; VFWJQFJBFDGGJD-NKSUMMKUSA-N |
OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccc cc3N2; c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O )c3ccccc3N2; OC[C@H](Cc1ccccc1)NC(=O)/C= C/C2=NC(=O)c3ccccc3N2; O=C3N=C(\C=C\C(=O )NC(Cc1ccccc1)CO)Nc2ccccc23; c1ccc(cc1)C [C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2 |
(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide |
| 33137 |  M96 |
4 | C7 H14 O5 | InChI=1S/C7H14O5/c8-2-3-1 -4(9)6(11)7(12)5(3)10/h3- 12H,1-2H2/t3-,4+,5-,6-,7+ /m1/s1; TVKYRGWJELUGNG-BIVRFLNRSA-N |
C1C(C(C(C(C1O)O)O)O)CO; C1[C@@H]([C@H]([ C@@H]([C@@H]([C@H]1O)O)O)O)CO; OC[C@H]1C [C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O; OC[C H]1C[CH](O)[CH](O)[CH](O)[CH]1O |
(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 33138 |  M97 ZINC000066157033 |
2 | C23 H16 N3 O2 | InChI=1S/C23H15N3O2/c27-2 2-19(16-11-24-18-9-2-1-7- 14(16)18)20(23(28)25-22)1 7-12-26-10-4-6-13-5-3-8-1 5(17)21(13)26/h1-12,19-20 ,24H/p+1/t19-,20-/m0/s1; DVSVKPFSHABFPS-PMACEKPBSA-O |
O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23) C4=C[n+]5cccc6cccc4c56; c1ccc2c(c1)c(c[n H]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5ccc c6c5c4ccc6; O=C1NC(=O)[CH]([CH]1c2c[nH]c 3ccccc23)C4=C[n+]5cccc6cccc4c56; c1ccc2c (c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5ccc c6c5c4ccc6; O=C6NC(=O)C(C=3c1c2c(ccc1)cc c[n+]2C=3)C6c4cnc5ccccc45 |
1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium |
| 33139 |  M98 ZINC000014955491 |
4 | C23 H18 F8 N2 O4 S | InChI=1S/C23H18F8N2O4S/c2 4-20(25)37-16-6-3-13(9-17 (16)36-14-4-5-14)15(8-12- 2-1-7-33(35)11-12)19-32-1 0-18(38-19)21(34,22(26,27 )28)23(29,30)31/h1-3,6-7, 9-11,14-15,20,34H,4-5,8H2 /t15-/m0/s1; SPOLCPORTSDTGD-HNNXBMFYSA-N |
FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C( F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4; c1cc (c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F )F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O; OC(c 1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC (F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F; OC( c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc (OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F; c1cc(c[n+](c1)[O-])C[C@@H](c2ccc(c(c2)OC 3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F) F)O |
(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE; 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3 -HEXAFLUOROPROPAN-2-OL |
| 33140 |  M99 ZINC000014955495 |
4 | C23 H18 F8 N2 O4 S | InChI=1S/C23H18F8N2O4S/c2 4-20(25)37-16-6-3-13(9-17 (16)36-14-4-5-14)15(8-12- 2-1-7-33(35)11-12)19-32-1 0-18(38-19)21(34,22(26,27 )28)23(29,30)31/h1-3,6-7, 9-11,14-15,20,34H,4-5,8H2 /t15-/m1/s1; SPOLCPORTSDTGD-OAHLLOKOSA-N |
c1cc(c[n+](c1)[O-])C[C@H](c2ccc(c(c2)OC3 CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F )O; FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O )(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4; c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3) OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O; OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3cc c(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F; OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3 ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F) F |
(R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE; 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL |
| 33141 |  M9A CHEMBL3342990 ZINC000299820856 |
3 | C23 H16 F N3 O4 | InChI=1S/C23H16FN3O4/c24- 17-12-16-11-15(14-25)5-6- 18(16)21(13-17)31-20-4-2- 1-3-19(20)30-10-9-27-8-7- 22(28)26-23(27)29/h1-8,11 -13H,9-10H2,(H,26,28,29); CZZSYVLCOGCXLL-UHFFFAOYSA-N |
Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc( cc4c1)C#N; c4(C#N)ccc1c(cc(cc1Oc3ccccc3O CCN2C=CC(NC2=O)=O)F)c4; c1ccc(c(c1)OCCN2 C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F |
5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile |
| 33142 |  M9B CHEMBL1601669 DB01436 ZINC000012484965 |
1 | C27 H44 O2 | InChI=1S/C27H44O2/c1-18(2 )8-6-9-19(3)24-13-14-25-2 1(10-7-15-27(24,25)5)11-1 2-22-16-23(28)17-26(29)20 (22)4/h11-12,18-19,23-26, 28-29H,4,6-10,13-17H2,1-3 ,5H3/b21-11+,22-12-/t19-, 23-,24-,25+,26+,27-/m1/s1; OFHCOWSQAMBJIW-AVJTYSNKSA-N |
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(C CC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C 3=C)O)O)C; CC(C)CCC[CH](C)[CH]1CC[CH]2C( CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C; CC (C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]1 2C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
1-alpha-hydroxy-vitamin D3 |
| 33143 |  M9D |
0 | C11 H12 F N3 | InChI=1S/C11H12FN3/c1-7(1 3)11-14-6-10(15-11)8-4-2- 3-5-9(8)12/h2-7H,13H2,1H3 ,(H,14,15)/t7-/m0/s1; VUIOYOVWNBPXPH-ZETCQYMHSA-N |
C[CH](N)c1[nH]c(cn1)c2ccccc2F; C[C@@H](c 1[nH]c(cn1)c2ccccc2F)N; c2ccc(c1cnc(C(C) N)n1)c(c2)F; CC(c1[nH]c(cn1)c2ccccc2F)N; C[C@H](N)c1[nH]c(cn1)c2ccccc2F |
(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine |
| 33144 |  M9E |
0 | C14 H22 N4 O2 | InChI=1S/C14H22N4O2/c1-15 -9-13(19)17-7-11-3-5-12(6 -4-11)8-18-14(20)10-16-2/ h3-6,15-16H,7-10H2,1-2H3, (H,17,19)(H,18,20); RZNHDMVQBYDUNO-UHFFFAOYSA-N |
CNCC(=O)NCc1ccc(cc1)CNC(=O)CNC; CNCC(=O) NCc1ccc(CNC(=O)CNC)cc1 |
2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide |
| 33145 |  M9F ZINC000098209162 |
1 | C14 H25 N3 O6 S2 | InChI=1S/C14H25N3O6S2/c1- 7(25-2)11(14(22)23)17-12( 19)9(6-24)16-10(18)5-3-4- 8(15)13(20)21/h7-9,11,24H ,3-6,15H2,1-2H3,(H,16,18) (H,17,19)(H,20,21)(H,22,2 3)/t7-,8-,9-,11+/m0/s1; STWWPNPLTMLLPP-FTYOSLGDSA-N |
CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC [C@@H](C(=O)O)N)SC; CS[CH](C)[CH](NC(=O) [CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; C C(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O) N)SC; CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)N C(=O)CCC[C@H](N)C(O)=O)C(O)=O |
(2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID |
| 33146 |  M9G CHEMBL4533710 |
28 | C30 H31 F N6 O4 | InChI=1S/C30H31FN6O4/c1-1 8-15-24(36-41-18)30(40)35 -23(16-27(38)37-14-8-13-2 6(37)20-9-4-3-5-10-20)29( 39)33-19(2)28-32-17-25(34 -28)21-11-6-7-12-22(21)31 /h3-7,9-12,15,17,19,23,26 H,8,13-14,16H2,1-2H3,(H,3 2,34)(H,33,39)(H,35,40)/t 19-,23-,26+/m0/s1; KYSUEPWILKTYPX-FPDDQMOCSA-N |
c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3 F)=O)CC(N5CCCC5c4ccccc4)=O)C; Cc1cc(no1) C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3) C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F; C[ C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccc cc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc 5F; Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccc cc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F; C[C H](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)N C(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F |
N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide |
| 33147 |  M9H |
1 | C14 H22 N4 O2 | InChI=1S/C14H22N4O2/c1-15 -9-13(19)17-7-11-4-3-5-12 (6-11)8-18-14(20)10-16-2/ h3-6,15-16H,7-10H2,1-2H3, (H,17,19)(H,18,20); CUFJKZFCOYUISD-UHFFFAOYSA-N |
CNCC(=O)NCc1cccc(c1)CNC(=O)CNC; CNCC(=O) NCc1cccc(CNC(=O)CNC)c1 |
2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide |
| 33148 |  M9I CHEMBL5172593 |
4 | C13 H17 N O5 | InChI=1S/C13H17NO5/c1-7-9 (15)10(16)11(17)13(19-7)1 4-12(18)8-5-3-2-4-6-8/h2- 7,9-11,13,15-17H,1H3,(H,1 4,18)/t7-,9+,10+,11-,13+/ m0/s1; ZYWNMRPOYLXAAW-HTUCIKCGSA-N |
C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O )[CH]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H ](O1)NC(=O)c2ccccc2)O)O)O; C[C@@H]1O[C@@ H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H ]1O; CC1C(C(C(C(O1)NC(=O)c2ccccc2)O)O)O |
N-(alpha-L-Fucopyranosyl)benzamide; ~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide |
| 33149 |  M9J |
2 | C34 H45 N5 S | InChI=1S/C34H45N5S/c1-2-1 6-34(17-3-1,39-20-4-5-21- 39)32-30(12-8-18-35-24-26 -9-6-10-26)37-33(40-32)28 -13-14-31-27(23-28)15-22- 38(31)25-29-11-7-19-36-29 /h13-15,22-23,26,29,35-36 H,1-7,9-11,16-21,24-25H2/ t29-/m0/s1; FHCOGWJRKLTMNQ-LJAQVGFWSA-N |
c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5 (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1C(CCCC1) (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c 5cc6)CC7CCCN7; C1CCC(CC1)(N2CCCC2)c3sc(n c3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc 6c5; c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5 (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1CCC(CC1) (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[ CH]7CCCN7)ccc6c5 |
N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine |
| 33150 |  M9K CHEMBL3774760 ZINC000113835581 |
1 | C11 H9 Cl N2 O2 S2 | InChI=1S/C11H9ClN2O2S2/c1 2-10-7(5-1-2-5)8-9(18-10) 11(14-4-13-8)17-3-6(15)16 /h4-5H,1-3H2,(H,15,16); LJYRIWUQISYYHA-UHFFFAOYSA-N |
OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3; c1nc2c(c (sc2c(n1)SCC(=O)O)Cl)C3CC3 |
2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid |
| 33151 |  M9L |
8 | C9 H10 N2 O4 | InChI=1S/C9H10N2O4/c10-9( 15)11-7(8(13)14)5-1-3-6(1 2)4-2-5/h1-4,7,12H,(H,13, 14)(H3,10,11,15)/t7-/m1/s 1; GSHIDXLOTQDUAV-SSDOTTSWSA-N |
c1cc(ccc1C(C(=O)O)NC(=O)N)O; NC(=O)N[CH] (C(O)=O)c1ccc(O)cc1; NC(=O)N[C@@H](C(O)= O)c1ccc(O)cc1; c1cc(ccc1[C@H](C(=O)O)NC( =O)N)O |
(2~{R})-2-(aminocarbonylamino)-2-(4-hydroxyphenyl)ethanoic acid |
| 33152 |  M9M CHEMBL5639291 ZINC000263620450 |
1 | C23 H31 N3 O3 | InChI=1S/C23H31N3O3/c1-17 -13-20(24-29-17)15-26-21- 8-7-19(14-22(21)28-16-23( 26)27)6-4-3-5-18-9-11-25( 2)12-10-18/h7-8,13-14,18H ,3-6,9-12,15-16H2,1-2H3; GCGQNNSUCNJBSC-UHFFFAOYSA-N |
O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4no c(c4)C; Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCC CC4CCN(CC4)C; CN1CCC(CCCCc2ccc3N(Cc4cc(C )on4)C(=O)COc3c2)CC1 |
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one |
| 33153 |  M9N |
1 | C9 H11 Cl N2 O2 S2 | InChI=1S/C9H11ClN2O2S2/c1 -4-7(10)6-8(15-2-5(13)14) 11-3-12-9(6)16-4/h8,11-12 H,2-3H2,1H3,(H,13,14)/t8- /m0/s1; YXTHLXJCVDULSY-QMMMGPOBSA-N |
Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl; Cc1c(c2c( s1)NCN[C@H]2SCC(=O)O)Cl; Cc1sc2NCN[C@@H] (SCC(O)=O)c2c1Cl; Cc1c(c2c(s1)NCNC2SCC(= O)O)Cl |
2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid |
| 33154 |  M9P |
0 | C7 H16 F3 N4 O | InChI=1S/C7H15F3N4O/c8-7( 9,10)5(15)4(11)2-1-3-14-6 (12)13/h4-5,15H,1-3,11H2, (H4,12,13,14)/p+1/t4-,5-/ m0/s1; GFIZJALAYGNURK-WHFBIAKZSA-O |
C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+ ])N; N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F )F; C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N; F C(F)(F)C(O)C(N)CCCNC(=[NH2+])\N; N[C@@H] (CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F |
amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium |
| 33155 |  M9Q |
1 | C32 H46 O5 | InChI=1S/C32H46O5/c1-5-37 -30(36)14-16-32(17-18-32) 29(35)13-8-21(2)26-11-12- 27-23(7-6-15-31(26,27)4)9 -10-24-19-25(33)20-28(34) 22(24)3/h8-10,13-14,16,21 ,25-29,33-35H,3,5-7,11-12 ,15,17-20H2,1-2,4H3/b13-8 +,16-14-,23-9+,24-10-/t21 -,25-,26-,27+,28+,29-,31- /m1/s1; FUDAEUIGIJZUAY-MRFCKDSNSA-N |
CCOC(=O)C=CC1(CC1)C(C=CC(C)C2CCC3C2(CCCC 3=CC=C4CC(CC(C4=C)O)O)C)O; CCOC(=O)/C=C\ C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@ H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H] (C4=C)O)O)C)O; CCOC(=O)C=CC1(CC1)[CH](O) C=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4 C[CH](O)C[CH](O)C4=C; CCOC(=O)\C=C/C1(CC 1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C (CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C \4=C |
ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate |
| 33156 |  M9R CHEMBL5401631 ZINC000032946720 |
1 | C25 H21 F4 N3 O3 | InChI=1S/C25H21F4N3O3/c26 -19-7-4-16(5-8-19)23(33)3 0-21-14-17(24(34)35)6-9-2 2(21)32-12-10-31(11-13-32 )20-3-1-2-18(15-20)25(27, 28)29/h1-9,14-15H,10-13H2 ,(H,30,33)(H,34,35); HDYCTRBNLDVBEL-UHFFFAOYSA-N |
c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4cc c(cc4)F)C(=O)O)C(F)(F)F; OC(=O)c1ccc(N2C CN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc( F)cc4)c1 |
3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid |
| 33157 |  M9S |
3 | C26 H34 N4 S | InChI=1S/C26H34N4S/c1-2-1 1-26(12-3-1,30-14-4-5-15- 30)24-18-28-25(31-24)21-8 -9-23-20(17-21)10-16-29(2 3)19-22-7-6-13-27-22/h8-1 0,16-18,22,27H,1-7,11-15, 19H2/t22-/m0/s1; QJVRHGDUROHLPF-QFIPXVFZSA-N |
C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@ @H]6CCCN6)ccc5c4; N1(CCCC1)C2(CCCCC2)c6s c(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6; c1cc2c( ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5) N6CCCC6; C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4c cc5n(C[CH]6CCCN6)ccc5c4; c1cc2c(ccn2CC3C CCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6 |
5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole |
| 33158 |  M9T CHEMBL4555040 |
2 | C20 H25 N5 O3 | InChI=1S/C20H25N5O3/c1-12 -10-15(28-3)8-9-16(12)22- 19-21-11-17-18(23-19)25(2 0(27)24(17)2)13-4-6-14(26 )7-5-13/h8-11,13-14,26H,4 -7H2,1-3H3,(H,21,22,23)/t 13-,14-; MFVOIPKDSOFMQO-HDJSIYSDSA-N |
COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H]( O)CC4)c3n2)c(C)c1; Cc1cc(ccc1Nc2ncc3c(n2 )N(C(=O)N3C)C4CCC(CC4)O)OC; COc1ccc(Nc2n cc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C )c1 |
2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one |
| 33159 |  M9U |
1 | C15 H15 Cl N4 O2 | InChI=1S/C15H15ClN4O2/c16 -9-1-4-13-12(7-9)11(5-6-2 2-13)14(21)18-15-19-17-8- 20(15)10-2-3-10/h1,4,7-8, 10-11H,2-3,5-6H2,(H,18,19 ,21)/t11-/m0/s1; MMSFMHOFPDOWCH-NSHDSACASA-N |
c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4; Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1; c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4 CC4; Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4 )c2c1; Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1 CC1 |
(4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| 33160 |  M9W |
3 | C11 H17 N4 O6 S | InChI=1S/C11H16N4O6S/c1-1 1(22(20)21,7-15-6-5-14(2) 13-15)9(10(18)19)12-4-3-8 (16)17/h3-6,9,12H,7H2,1-2 H3,(H2-,16,17,18,19,20,21 )/p+1/b4-3+/t9-,11-/m0/s1; VVXNTAXAJHAELU-UEVFTQGLSA-O |
CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S (=O)O; C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O )C(O)=O)[S](O)=O)n1; C[n+]1ccn(C[C@@](C) ([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1; C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C= C/C(=O)O)S(=O)O |
Enmetazobactam derived trans-enamine adduct; (2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid |
| 33161 |  M9X |
2 | C27 H39 N5 O7 | InChI=1S/C27H39N5O7/c1-27 (2,3)39-26(38)31-18-5-4-1 2-32(25(18)37)20(13-15-6- 7-15)23(35)30-19(14-16-10 -11-28-22(16)34)21(33)24( 36)29-17-8-9-17/h4-5,12,1 5-17,19-21,33H,6-11,13-14 H2,1-3H3,(H,28,34)(H,29,3 6)(H,30,35)(H,31,38)/t16- ,19-,20-,21+/m0/s1; AQQKBKPJQNKDPI-LRGNLBRXSA-N |
CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C( =O)NC(CC3CCNC3=O)C(C(=O)NC4CC4)O; CC(C)( C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH] (C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O; CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C( =O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O )NC4CC4)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(C1 =O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CC NC3=O)[C@H](C(=O)NC4CC4)O |
tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate; tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate; MG-97 inhibitor (covalently bound to protein) |
| 33162 |  M9Y |
2 | C33 H42 F3 N5 S | InChI=1S/C33H42F3N5S/c34- 33(35,36)24-38-16-6-7-28- 30(32(14-2-1-3-15-32)41-1 9-4-5-20-41)42-31(39-28)2 7-8-9-29-26(23-27)13-22-4 0(29)21-12-25-10-17-37-18 -11-25/h8-9,13,22-23,25,3 7-38H,1-5,10-12,14-21,24H 2; RQISOXZUFXHDIM-UHFFFAOYSA-N |
c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CC CCC5)N6CCCC6)C#CCNCC(F)(F)F; FC(F)(F)CNC C#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C 5(CCCCC5)N6CCCC6; FC(F)(F)CNCC#Cc1nc(sc1 C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc 5c4 |
3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine |
| 33163 |  M9Z CHEMBL5092488 |
4 | C24 H28 N8 O4 S | InChI=1S/C24H28N8O4S/c1-3 0(37(35,36)20-11-6-3-7-12 -20)21-22(26-13-8-14-31-1 7-19(15-25)28-29-31)32(24 (34)27-23(21)33)16-18-9-4 -2-5-10-18/h2-7,9-12,17,2 6H,8,13-16,25H2,1H3,(H,27 ,33,34); NGZWWWWROKKCNA-UHFFFAOYSA-N |
CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc( nn3)CN)S(=O)(=O)c4ccccc4; CN(C1=C(NCCCn2 cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O) (=O)c4ccccc4 |
~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide |
| 33164 |  MA CHEMBL590283 ZINC000034702232 |
0 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-3(5)4 (6)7-2/h3H,5H2,1-2H3/t3-/ m0/s1; DWKPPFQULDPWHX-VKHMYHEASA-N |
COC(=O)[C@H](C)N; CC(C(=O)OC)N; C[C@@H]( C(=O)OC)N; O=C(OC)C(N)C; COC(=O)[CH](C)N |
METHYL L-ALANINATE |
| 33165 |  MA0 ZINC000038425443 |
1 | C13 H16 N O | InChI=1S/C13H15NO/c1-3-8- 14(2)13-7-5-10-4-6-11(15) 9-12(10)13/h3-4,6,8-9,13H ,1,5,7H2,2H3/p+1/b14-8+/t 13-/m1/s1; ORDHHPNCLHHGNQ-SJWLEHQBSA-O |
Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2; C[N+]( =CC=C)[CH]1CCc2ccc(O)cc12; C[N+](=C/C=C) \[C@@H]1CCc2ccc(O)cc12; C[N+](=CC=C)C1CC c2c1cc(cc2)O; C/[N+](=C\C=C)/[C@@H]1CCc2 c1cc(cc2)O |
(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM |
| 33166 |  MA1 DB01870 ZINC000005830079 |
2 | C6 H12 O4 S2 | InChI=1S/C6H12O4S2/c7-1-2 -5(11)3(8)4(9)6(12)10-2/h 2-9,11-12H,1H2/t2-,3-,4-, 5-,6-/m1/s1; MUOMBPNNVXJUGT-QZABAPFNSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O )O)S)O; OC[CH]1O[CH](S)[CH](O)[CH](O)[CH ]1S; C(C1C(C(C(C(O1)S)O)O)S)O; OC[C@H]1O [C@H](S)[C@H](O)[C@@H](O)[C@@H]1S; OC1C( S)C(OC(S)C1O)CO |
1,4-dithio-alpha-D-glucopyranose; 1,4-dithio-alpha-D-glucose; 1,4-dithio-D-glucose; 1,4-dithio-glucose |
| 33167 |  MA2 DB02730 ZINC000033821389 |
1 | C7 H14 O5 S | InChI=1S/C7H14O5S/c1-13-6 -3(2-8)12-7(11)5(10)4(6)9 /h3-11H,2H2,1H3/t3-,4-,5- ,6-,7+/m1/s1; UYUQSQYXZFSOEM-GKHCUFPYSA-N |
CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O) O)CO; CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H]( O)[C@H]1O; CS[CH]1[CH](CO)O[CH](O)[CH](O )[CH]1O; CSC1C(OC(C(C1O)O)O)CO; OC1C(SC) C(OC(O)C1O)CO |
4-S-methyl-4-thio-alpha-D-glucopyranose; 4-S-methyl-4-thio-alpha-D-glucose; 4-S-methyl-4-thio-D-glucose; 4-S-methyl-4-thio-glucose |
| 33168 |  MA3 DB03406 ZINC000005888009 |
3 | C7 H14 O5 S | InChI=1S/C7H14O5S/c1-11-7 -5(10)4(9)6(13)3(2-8)12-7 /h3-10,13H,2H2,1H3/t3-,4- ,5-,6-,7+/m1/s1; PFROTWRHYMLGHR-GKHCUFPYSA-N |
COC1C(C(C(C(O1)CO)S)O)O; CO[CH]1O[CH](CO )[CH](S)[CH](O)[CH]1O; CO[C@@H]1[C@@H]([ C@H]([C@@H]([C@H](O1)CO)S)O)O; OC1C(O)C( S)C(OC1OC)CO; CO[C@H]1O[C@H](CO)[C@@H](S )[C@H](O)[C@H]1O |
methyl 4-thio-alpha-D-glucopyranoside; O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE; methyl 4-thio-alpha-D-glucoside; methyl 4-thio-D-glucoside; methyl 4-thio-glucoside |
| 33169 |  MA4 DB03472 ZINC000016051503 |
97 | C24 H44 O11 | InChI=1S/C24H44O11/c25-12 -15-17(27)18(28)20(30)24( 33-15)35-22-16(13-26)34-2 3(21(31)19(22)29)32-11-7- 2-1-4-8-14-9-5-3-6-10-14/ h14-31H,1-13H2/t15-,16-,1 7-,18+,19-,20-,21-,22-,23 -,24-/m1/s1; WUCWJXGMSXTDAV-QKMCSOCLSA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC CCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH ]1O; O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C( O)C(O)C2O)C(O)C3O)CO; C1CCC(CC1)CCCCCCOC 2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O) O; C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([ C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([ C@@H]([C@H](O3)CO)O)O)O)O)O; OC[C@H]1O[C @H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC CC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C @@H]1O |
CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE |
| 33170 |  MA5 ZINC000058649445 |
12 | C20 H36 O11 | InChI=1S/C20H36O11/c21-8- 11-13(23)14(24)16(26)20(2 9-11)31-18-12(9-22)30-19( 17(27)15(18)25)28-7-6-10- 4-2-1-3-5-10/h10-27H,1-9H 2/t11-,12-,13-,14+,15-,16 -,17-,18-,19-,20-/m1/s1; RHXPDNGQJSXOMW-OIIXUNCGSA-N |
C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C( O3)CO)O)O)O)O)O; C1CCC(CC1)CCO[C@H]2[C@@ H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@ H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O; O C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C @H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H ](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2[CH](O) [CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O) [CH](O)[CH]1O; O(CCC1CCCCC1)C3OC(C(OC2OC (CO)C(O)C(O)C2O)C(O)C3O)CO |
2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL; CYCLOHEXYLETHYL-BETA-D-MALTOSIDE |
| 33171 |  MA6 CHEMBL1234197 |
0 | C12 H18 N5 O7 P | InChI=1S/C12H18N5O7P/c1-1 6(2)10-7-11(14-4-13-10)17 (5-15-7)12-9(19)8(18)6(24 -12)3-23-25(20,21)22/h4-6 ,8-9,12,18-19H,3H2,1-2H3, (H2,20,21,22)/t6-,8-,9-,1 2-/m1/s1; OWRDTHWSVNWFAZ-WOUKDFQISA-N |
CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)( O)=O)[CH](O)[CH]3O; CN(C)c1ncnc2n(cnc12) [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@ H]3O; CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)C OP(=O)(O)O)O)O; CN(C)c1ncnc2c1ncn2C1OC(C OP(=O)(O)O)C(O)C1O; CN(C)c1c2c(ncn1)n(cn 2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O )O)O)O |
6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE |
| 33172 |  MA7 ZINC000058638649 |
0 | C11 H17 N5 O6 P | InChI=1S/C11H16N5O6P/c1-1 5-4-14-11-9(10(15)12)13-5 -16(11)8-2-6(17)7(22-8)3- 21-23(18,19)20/h4-8,12,17 H,2-3H2,1H3,(H2,18,19,20) /p+1/t6-,7+,8+/m0/s1; ZADFQQACHTYMIF-XLPZGREQSA-O |
C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H ](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cn c1c(N)[n+](cnc12)C)CC3O; C[n+]1cnc2c(c1N )ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O) O; C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH] (CO[P](O)(O)=O)O3; C[n+]1cnc2c(c1N)ncn2C 3CC(C(O3)COP(=O)(O)O)O |
1N-METHYLADENOSINE-5'-MONOPHOSPHATE |
| 33173 |  MA8 ZINC000100080304 |
1 | C15 H28 N2 O11 S | InChI=1S/C15H28N2O11S/c16 -3(2-29)14(26)17-5-7(20)6 (19)4(1-18)27-15(5)28-13- 11(24)9(22)8(21)10(23)12( 13)25/h3-13,15,18-25,29H, 1-2,16H2,(H,17,26)/t3-,4+ ,5+,6+,7+,8-,9-,10+,11+,1 2+,13-,15+/m0/s1; ZGXSCMBZZVXWGF-BSEFFJTHSA-N |
N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](C O)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH]( O)[CH]2O; O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O )C(O)C(O)C1O)CO)C(N)CS; C(C1C(C(C(C(O1)O C2C(C(C(C(C2O)O)O)O)O)NC(=O)C(CS)N)O)O)O ; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O C2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O )NC(=O)[C@H](CS)N)O)O)O; N[C@@H](CS)C(=O )N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@ @H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@ H](O)[C@H]2O |
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside; (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE; (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucoside; (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-D-glucoside; (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-glucoside |
| 33174 |  MA9 CHEMBL1234200 DB08164 ZINC000014958825 |
1 | C22 H21 F3 N4 O2 S | InChI=1S/C22H21F3N4O2S/c1 -32(30,31)14-4-2-3-13(7-1 4)21-10-22(28-12-27-21)29 -6-5-15(20(26)11-29)16-8- 18(24)19(25)9-17(16)23/h2 -4,7-10,12,15,20H,5-6,11, 26H2,1H3/t15-,20+/m1/s1; GOBIXGZJSMAOFV-QRWLVFNGSA-N |
CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3 )N)c4cc(c(cc4F)F)F; CS(=O)(=O)c1cccc(c1) c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(c c4F)F)F; C[S](=O)(=O)c1cccc(c1)c2cc(ncn2 )N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F; C[S ](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]( [C@@H](N)C3)c4cc(F)c(F)cc4F; O=S(=O)(c1c ccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C (N)C4)C |
(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE |
| 33175 |  MAA CHEMBL1234201 ZINC000000901468 |
0 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-3(5-2 )4(6)7/h3,5H,1-2H3,(H,6,7 )/t3-/m0/s1; GDFAOVXKHJXLEI-VKHMYHEASA-N |
CN[C@@H](C)C(O)=O; O=C(O)C(NC)C; CN[CH]( C)C(O)=O; CC(C(=O)O)NC; C[C@@H](C(=O)O)N C |
N-methyl-L-alanine |
| 33176 |  MAB DB01687 |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(15)6(16)9(19)12(22-3) 23-10-4(2-14)21-11(20)8(1 8)7(10)17/h3-20H,1-2H2/t3 -,4-,5-,6+,7-,8+,9+,10-,1 1-,12+/m1/s1; GUBGYTABKSRVRQ-PZPXDAEZSA-N |
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O [C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO )O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O )C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2 O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH ](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O )[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O) [C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@ H](O)[C@@H]1O |
MANNOBIOSE |
| 33177 |  MAC DB02176 |
0 | C2 H3 Hg O2 | InChI=1S/C2H4O2.Hg/c1-2(3 )4;/h1H3,(H,3,4);/q;+2/p- 1; QWSOAYZXYZDDPB-UHFFFAOYSA-M |
[Hg+]OC(=O)C; CC(=O)O[Hg+] | MERCURY ACETATE ION |
| 33178 |  MAD DB03318 |
0 | C11 H16 N5 O7 P | InChI=1S/C11H16N5O7P/c1-1 5-3-14-10-6(9(15)12)13-4- 16(10)11-8(18)7(17)5(23-1 1)2-22-24(19,20)21/h3-5,7 -8,11-12,17-18H,2H2,1H3,( H2,19,20,21)/b12-9-/t5-,7 -,8-,11-/m1/s1; BKBYKEWNXKDACS-JOLDIKRXSA-N |
CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O )(O)=O)[C@@H](O)[C@H]3O; [H]/N=C\1/c2c(n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O )(O)O)O)O)N=CN1C; P(O)(=O)(OCC1OC(C(C1O) O)n2cnc3\C(=N)N(C)C=Nc23)O; CN1C=Nc2c(nc n2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=N; CN1C= Nc2n(cnc2C1=N)[CH]3O[CH](CO[P](O)(O)=O)[ CH](O)[CH]3O |
6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE |
| 33179 |  MAE ZINC000012358683 |
0 | C4 H4 O4 | InChI=1S/C4H4O4/c5-3(6)1- 2-4(7)8/h1-2H,(H,5,6)(H,7 ,8)/b2-1-; VZCYOOQTPOCHFL-UPHRSURJSA-N |
OC(=O)\C=C/C(O)=O; C(=CC(=O)O)C(=O)O; C( =C/C(=O)O)/C(=O)O; O=C(O)\C=C/C(=O)O; OC (=O)C=CC(O)=O |
MALEIC ACID |
| 33180 |  MAF DB04084 ZINC000004544633 |
7 | C6 H11 F O5 | InChI=1S/C6H11FO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1H2/t2-,3+,4-,5- ,6-/m1/s1; ZCXUVYAZINUVJD-AIECOIEWSA-N |
C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@H] (O)[C@@H](F)[C@@H](O)[C@@H]1O; C([C@@H]1 [C@H]([C@@H]([C@@H]([C@H](O1)O)F)O)O)O; OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O; FC1 C(O)C(O)C(OC1O)CO |
2-deoxy-2-fluoro-alpha-D-mannopyranose; 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE; 2-deoxy-2-fluoro-D-mannose; 2-deoxy-2-fluoro-mannose |
| 33181 |  MAG DB04426 ZINC000005234411 |
17 | C9 H17 N O6 | InChI=1S/C9H17NO6/c1-4(12 )10-6-8(14)7(13)5(3-11)16 -9(6)15-2/h5-9,11,13-14H, 3H2,1-2H3,(H,10,12)/t5-,6 -,7-,8-,9-/m1/s1; ZEVOCXOZYFLVKN-JGKVKWKGSA-N |
CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C) =O; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O) [C@H]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO )C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C @H]1OC)CO)O)O; CC(=O)NC1C(C(C(OC1OC)CO)O )O |
methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside; BETA-METHYL-N-ACETYL-D-GLUCOSAMINE; methyl 2-acetamido-2-deoxy-beta-D-glucoside; methyl 2-acetamido-2-deoxy-D-glucoside; methyl 2-acetamido-2-deoxy-glucoside |
| 33182 |  MAH CHEMBL50444 DB04377 ZINC000000001669 |
18 | C6 H10 O5 | InChI=1S/C6H10O5/c1-6(11, 2-4(7)8)3-5(9)10/h11H,2-3 H2,1H3,(H,7,8)(H,9,10); NPOAOTPXWNWTSH-UHFFFAOYSA-N |
CC(CC(=O)O)(CC(=O)O)O; CC(O)(CC(O)=O)CC( O)=O; O=C(O)CC(O)(C)CC(=O)O |
3-HYDROXY-3-METHYL-GLUTARIC ACID |
| 33183 |  MAI |
0 | C7 H18 N4 O | InChI=1S/C7H18N4O/c1-5(12 )6(8)3-2-4-11-7(9)10/h5-6 ,12H,2-4,8H2,1H3,(H4,9,10 ,11)/t5-,6+/m1/s1; SWSXAPDUHMOBQP-RITPCOANSA-N |
C[CH](O)[CH](N)CCCNC(N)=N; C[C@@H](O)[C@ @H](N)CCCNC(N)=N; C[C@H]([C@H](CCCNC(=N) N)N)O; [N@H]=C(NCCCC(N)C(O)C)N; CC(C(CCC NC(=N)N)N)O |
DEOXO-METHYLARGININE |
| 33184 |  MAJ CHEMBL364869 DB08165 ZINC000000394620 |
2 | C9 H11 N O2 S | InChI=1S/C9H11NO2S/c10-13 (11,12)9-5-4-7-2-1-3-8(7) 6-9/h4-6H,1-3H2,(H2,10,11 ,12); XVQJTFMKKZBBSX-UHFFFAOYSA-N |
c1cc2c(cc1S(=O)(=O)N)CCC2; O=S(=O)(c1ccc 2c(c1)CCC2)N; N[S](=O)(=O)c1ccc2CCCc2c1 |
indane-5-sulfonamide |
| 33185 |  MAK DB03589 ZINC000001532759 |
7 | C3 H2 O5 | InChI=1S/C3H2O5/c4-1(2(5) 6)3(7)8/h(H,5,6)(H,7,8); XEEVLJKYYUVTRC-UHFFFAOYSA-N |
O=C(O)C(=O)C(=O)O; OC(=O)C(=O)C(O)=O; C( =O)(C(=O)O)C(=O)O |
ALPHA-KETOMALONIC ACID |
| 33186 |  MAL |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(15)6(16)9(19)12(22-3) 23-10-4(2-14)21-11(20)8(1 8)7(10)17/h3-20H,1-2H2/t3 -,4-,5-,6+,7-,8-,9-,10-,1 1+,12-/m1/s1; GUBGYTABKSRVRQ-ASMJPISFSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO )O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[C@H](O) [C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@ @H](O)[C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C2 OC(C(O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(O C(C(C2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O) [CH](O)[CH]1O |
MALTOSE |
| 33187 |  MAM CHEMBL195368 DB01979 |
0 | C7 H14 O6 | InChI=1/C7H14O6/c1-12-7-6 (11)5(10)4(9)3(2-8)13-7/h 3-11H,2H2,1H3/t3-,4-,5+,6 +,7+/m1/s1; HOVAGTYPODGVJG-VEIUFWFVBN |
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H ]1O; OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@ H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C (C(C(O1)CO)O)O)O |
1-O-METHYL-ALPHA-D-MANNOSE |
| 33188 |  MAN CHEMBL365590 ZINC000003860903 |
5529 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4+,5+,6+/m 1/s1; WQZGKKKJIJFFOK-PQMKYFCFSA-N |
C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](O) [C@@H](O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@ H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC1 C(O)C(OC(O)C1O)CO |
alpha-D-mannopyranose; alpha-D-mannose; D-mannose; mannose |
| 33189 |  MAO CHEMBL461780 |
2 | C13 H21 N7 O4 | InChI=1S/C13H21N7O4/c1-19 (2-3-23-15)4-7-9(21)10(22 )13(24-7)20-6-18-8-11(14) 16-5-17-12(8)20/h5-7,9-10 ,13,21-22H,2-4,15H2,1H3,( H2,14,16,17)/t7-,9-,10-,1 3-/m1/s1; PPIPUCUVJJZYEK-QYVSTXNMSA-N |
CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O 1)n2cnc3c2ncnc3N)O)O; CN(CCON)C[C@H]1O[C @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; n 2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N; CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc 3c(N)ncnc23 |
5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE |
| 33190 |  MAP |
6 | C10 H16 Mg N6 O12 P3 | InChI=1S/C10H17N6O12P3.Mg .H/c11-8-5-9(13-2-12-8)16 (3-14-5)10-7(18)6(17)4(27 -10)1-26-31(24,25)28-30(2 2,23)15-29(19,20)21;;/h2- 4,6-7,10,17-18H,1H2,(H,24 ,25)(H2,11,12,13)(H4,15,1 9,20,21,22,23);;/q;+1;/p- 1/t4-,6-,7-,10-;;/m1../s1; QTQJEIANUKJRTB-IDIVVRGQSA-M |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@@](=O)(O[Mg])O[P@](=O)(NP(=O )(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C (O3)COP(=O)(O[Mg])OP(=O)(NP(=O)(O)O)O)O) O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O )(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[ CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[ P@@](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[ C@@H](O)[C@H]3O |
MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE |
| 33191 |  MAQ DB01825 |
1 | C9 H9 N3 O | InChI=1S/C9H9N3O/c1-5-3-2 -4-6-7(5)11-9(10)12-8(6)1 3/h2-4H,1H3,(H3,10,11,12, 13); NLLZAHIPYDRNRQ-UHFFFAOYSA-N |
Cc1cccc2c1NC(=NC2=O)N; Cc1cccc2C(=O)N=C( N)Nc12; O=C2N=C(Nc1c2cccc1C)N |
2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE |
| 33192 |  MAR ZINC000058639071 |
0 | C33 H39 N O13 | InChI=1S/C33H39NO13/c1-12 -27(37)18(36)9-22(44-12)4 7-32-13(2)45-21(8-17(32)3 4)46-20-11-33(42,14(3)35) 10-16-24(20)31(41)26-25(2 9(16)39)28(38)15-6-5-7-19 (43-4)23(15)30(26)40/h5-7 ,12-13,17-18,20-22,27,32, 36-37,39,41-42H,8-11,34H2 ,1-4H3/t12-,13-,17-,18-,2 0-,21-,22-,27-,32+,33-/m0 /s1; QTGKDZKONUUXOU-NIGIIATCSA-N |
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[ C@@H](O[C@H](C[C@@H]2N)O[C@H]3C[C@@](Cc4 c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(= O)C)O)C)O)O; CC1C(C(CC(O1)OC2C(OC(CC2N)O C3CC(Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)O C)O)(C(=O)C)O)C)O)O; COc1cccc2C(=O)c3c(O )c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O[CH ]6C[CH](O)[CH](O)[CH](C)O6)[CH](C)O5)c4c (O)c3C(=O)c12)C(C)=O; O=C2c1c(O)c6c(c(O) c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC6OC5 OC(C(OC4OC(C(O)C(O)C4)C)C(N)C5)C; COc1cc cc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C [C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[ C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C( C)=O |
4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN; MAR70; DAUNOMYCIN DERIVATIVE |
| 33193 |  MAS CHEMBL1161203 ZINC000004722957 |
0 | C2 H7 N O3 S | InChI=1S/C2H7NO3S/c1-3(2) 7(4,5)6/h1-2H3,(H,4,5,6); YGNOYUCUPMACDT-UHFFFAOYSA-N |
CN(C)S(=O)(=O)O; CN(C)[S](O)(=O)=O; O=S( =O)(O)N(C)C |
dimethylsulfamic acid |
| 33194 |  MAT ZINC000005963302 |
0 | C9 H19 N O3 | InChI=1S/C9H19NO3/c1-6(2) 10-7-5-13-9(11)4-8(7)12-3 /h6-11H,4-5H2,1-3H3/t7-,8 -,9+/m0/s1; GSIBYRWDWAKORN-XHNCKOQMSA-N |
CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O; O(C)C1 C(NC(C)C)COC(O)C1; CO[C@H]1C[C@H](O)OC[C @@H]1NC(C)C; CC(C)NC1COC(CC1OC)O; CO[CH] 1C[CH](O)OC[CH]1NC(C)C |
2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose; 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-threo-pentose |
| 33195 |  MAU |
4 | C44 H62 N2 O12 | InChI=1S/C44H62N2O12/c1-1 0-12-14-22-32-43(6,7)39(5 1)40(52)44(55,58-32)29(11 -2)41(53)45-24-18-17-20-2 7(4)37(56-9)28(5)38-36(50 )35(49)31(57-38)21-16-13- 15-19-26(3)34(48)33-30(47 )23-25-46(8)42(33)54/h10, 12-23,25,28-29,31-32,35-4 0,47,49-52,55H,11,24H2,1- 9H3,(H,45,53)/b12-10-,15- 13+,18-17+,21-16+,22-14+, 26-19+,27-20+/t28-,29-,31 -,32+,35+,36+,37-,38+,39+ ,40-,44-/m1/s1; NTAHMPNXQOYXSX-WKSONYIQSA-N |
CC[CH](C(=O)NCC=CC=C(C)[CH](OC)[CH](C)[C H]1O[CH](C=CC=CC=C(C)C(=O)C2=C(O)C=CN(C) C2=O)[CH](O)[CH]1O)[C]3(O)O[CH](C=CC=CC) C(C)(C)[CH](O)[CH]3O; CC[C@H](C(=O)NC/C= C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H ](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2= O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C \C=C/C)C(C)(C)[C@@H](O)[C@H]3O; O=C1N(C= CC(O)=C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O) C(C)C(OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C =C\C=C/C)C(C(O)C3O)(C)C)\C)C)C; CCC(C(=O )NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C )C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C (C(O3)C=CC=CC)(C)C)O)O)O; CC[C@H](C(=O)N C\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H] ([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2 =C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C @@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O |
N-METHYL KIRROMYCIN; AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINODOX; GOLDINOMYCIN |
| 33196 |  MAV DB01982 |
30 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )4(5(10)11)13-6(12)3(1)9/ h1-4,6-9,12H,(H,10,11)/t1 -,2-,3-,4-,6-/m0/s1; AEMOLEFTQBMNLQ-BYHBOUFCSA-N |
[C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C (=O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O [CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O |
alpha-D-mannopyranuronic acid; alpha-D-mannuronic acid; D-mannuronic acid; mannuronic acid |
| 33197 |  MAW DB02734 |
28 | C6 H8 O6 | InChI=1S/C6H8O6/c7-2-1-3( 5(9)10)12-6(11)4(2)8/h1-2 ,4,6-8,11H,(H,9,10)/t2-,4 -,6+/m0/s1; IAKKJSVSFCTLRY-NVFHJIOMSA-N |
C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@H]([C @H]([C@H]1O)O)O)C(=O)O; O[CH]1OC(=C[CH]( O)[CH]1O)C(O)=O; OC1C(O)C(O)C=C(O1)C(=O) O; O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O |
4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid; 4-deoxy-alpha-L-erythro-hex-4-enuronic acid; 4-deoxy-L-erythro-hex-4-enuronic acid; 4-deoxy-erythro-hex-4-enuronic acid |
| 33198 |  MAX CHEMBL425148 DB04200 ZINC000001595957 |
1 | C20 H22 O6 | InChI=1S/C20H22O6/c1-24-1 8-9-12(3-5-16(18)21)7-14- 11-26-20(23)15(14)8-13-4- 6-17(22)19(10-13)25-2/h3- 6,9-10,14-15,21-22H,7-8,1 1H2,1-2H3/t14-,15+/m0/s1; MATGKVZWFZHCLI-LSDHHAIUSA-N |
O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC )c3; COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c (OC)c3)ccc1O; COc1cc(ccc1O)C[C@H]2COC(=O )[C@@H]2Cc3ccc(c(c3)OC)O; COc1cc(C[C@H]2 COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O; CO c1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O |
MATAIRESINOL; ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE |
| 33199 |  MAY DB02465 ZINC000017654246 |
27 | C21 H36 F O2 P | InChI=1S/C21H36FO2P/c1-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17-18-19-20-21-25 (22,23)24-2/h7-8,10-11,13 -14,16-17H,3-6,9,12,15,18 -21H2,1-2H3/b8-7-,11-10-, 14-13-,17-16-/t25-/m0/s1; KWKZCGMJGHHOKJ-WTIHWRCNSA-N |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O) (OC)F; CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O )OC; CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F; CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F) (=O)OC; FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C \C=C/CCCCC |
METHYL ARACHIDONYL FLUOROPHOSPHONATE; MAFP |
| 33200 |  MAZ |
0 | C8 H9 N O3 | InChI=1S/C8H9NO3/c9-7-3-1 -2-6(4-7)5-12-8(10)11/h1- 4H,5,9H2,(H,10,11); CWAAZOLITXUAMV-UHFFFAOYSA-N |
c1cc(cc(c1)N)COC(=O)O; Nc1cccc(COC(O)=O) c1; O=COCc1cc(N)ccc1 |
FORMIC ACID 3-AMINO-BENZYL ESTER; META-AMINO BENZYLOCARBONYL |