Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 32801 | LZE CHEMBL445813 DB08142 ZINC000016052857 |
2 | C16 H17 Cl2 N5 O2 | InChI=1S/C16H17Cl2N5O2/c1 7-10-2-1-3-11(18)13(10)15 (24)22-12-8-20-23-14(12)1 6(25)21-9-4-6-19-7-5-9/h1 -3,8-9,19H,4-7H2,(H,20,23 )(H,21,25)(H,22,24); OVPNQJVDAFNBDN-UHFFFAOYSA-N |
c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3C CNCC3)Cl; Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2 C(=O)NC3CCNCC3; O=C(NC1CCNCC1)c3nncc3NC( =O)c2c(Cl)cccc2Cl |
4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide |
| 32802 | LZF CHEMBL551393 ZINC000038994189 |
2 | C23 H22 Cl F N4 O4 S | InChI=1S/C23H22ClFN4O4S/c 1-33-18-12-28(11-17(18)27 -23(32)19-7-8-20(24)34-19 )13-21(30)26-16-6-5-14(10 -15(16)25)29-9-3-2-4-22(2 9)31/h2-10,17-18H,11-13H2 ,1H3,(H,26,30)(H,27,32)/t 17-,18-/m0/s1; BOCLXHFYRGMFSC-ROUUACIJSA-N |
COC1CN(CC1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc (cc3F)N4C=CC=CC4=O; CO[C@H]1C[N@](C[C@@H ]1NC(=O)c2ccc(s2)Cl)CC(=O)Nc3ccc(cc3F)N4 C=CC=CC4=O; CO[CH]1CN(C[CH]1NC(=O)c2sc(C l)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O; O= C(NC3C(OC)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)c c2F)C3)c4sc(Cl)cc4; CO[C@H]1CN(C[C@@H]1N C(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=C C=CC4=O |
5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide |
| 32803 | LZG CHEMBL550453 DB08143 ZINC000038995982 |
2 | C22 H19 Cl F2 N4 O3 S | InChI=1S/C22H19ClF2N4O3S/ c23-19-7-6-18(33-19)22(32 )27-17-11-28(10-15(17)25) 12-20(30)26-16-5-4-13(9-1 4(16)24)29-8-2-1-3-21(29) 31/h1-9,15,17H,10-12H2,(H ,26,30)(H,27,32)/t15-,17- /m0/s1; SXIYSYYSKHUTQQ-RDJZCZTQSA-N |
F[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)N c3ccc(cc3F)N4C=CC=CC4=O; O=C(NC3C(F)CN(C C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl )cc4; c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N @]3C[C@@H]([C@H](C3)F)NC(=O)c4ccc(s4)Cl; F[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC( =O)Nc3ccc(cc3F)N4C=CC=CC4=O; c1cc(c(cc1N 2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)F)NC(=O)c 4ccc(s4)Cl |
5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE |
| 32804 | LZH CHEMBL550102 ZINC000038994596 |
1 | C23 H22 Cl F N4 O4 S | InChI=1S/C23H22ClFN4O4S/c 24-20-7-6-19(34-20)23(33) 26-14-9-16(13-30)28(11-14 )12-21(31)27-18-5-4-15(10 -17(18)25)29-8-2-1-3-22(2 9)32/h1-8,10,14,16,30H,9, 11-13H2,(H,26,33)(H,27,31 )/t14-,16+/m1/s1; FMLMGXAAZAZCMG-ZBFHGGJFSA-N |
O=C(NC3CC(N(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc 2F)C3)CO)c4sc(Cl)cc4; c1cc(c(cc1N2C=CC=C C2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3CO)NC( =O)c4ccc(s4)Cl; OC[C@@H]1C[C@H](CN1CC(=O )Nc2ccc(cc2F)N3C=CC=CC3=O)NC(=O)c4sc(Cl) cc4; OC[CH]1C[CH](CN1CC(=O)Nc2ccc(cc2F)N 3C=CC=CC3=O)NC(=O)c4sc(Cl)cc4; c1cc(c(cc 1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3CO)NC(=O) c4ccc(s4)Cl |
5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLUORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-HYDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE |
| 32805 | LZI CHEMBL563458 ZINC000038994714 |
2 | C27 H27 Cl F N5 O4 S | InChI=1S/C27H27ClFN5O4S/c 28-23-9-8-22(39-23)27(38) 31-17-11-21(26(37)30-13-1 6-4-5-16)33(14-17)15-24(3 5)32-20-7-6-18(12-19(20)2 9)34-10-2-1-3-25(34)36/h1 -3,6-10,12,16-17,21H,4-5, 11,13-15H2,(H,30,37)(H,31 ,38)(H,32,35)/t17-,21+/m1 /s1; LRFNMAKOTZSBFP-UTKZUKDTSA-N |
c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(CC3 C(=O)NCC4CC4)NC(=O)c5ccc(s5)Cl; O=C(NC4C C(C(=O)NCC1CC1)N(CC(=O)Nc3ccc(N2C=CC=CC2 =O)cc3F)C4)c5sc(Cl)cc5; c1cc(c(cc1N2C=CC =CC2=O)F)NC(=O)C[N@]3C[C@@H](C[C@H]3C(=O )NCC4CC4)NC(=O)c5ccc(s5)Cl; Fc1cc(ccc1NC (=O)CN2C[CH](C[CH]2C(=O)NCC3CC3)NC(=O)c4 sc(Cl)cc4)N5C=CC=CC5=O; Fc1cc(ccc1NC(=O) CN2C[C@@H](C[C@H]2C(=O)NCC3CC3)NC(=O)c4s c(Cl)cc4)N5C=CC=CC5=O |
(4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide |
| 32806 | LZJ CHEMBL57531 DB08144 ZINC000013862907 |
3 | C13 H9 Br2 N5 | InChI=1S/C13H9Br2N5/c14-8 -2-1-3-9(15)10(8)7-4-6-5- 18-13(17)20-12(6)19-11(7) 16/h1-5H,(H4,16,17,18,19, 20); HGIPWJYTPOHUGK-UHFFFAOYSA-N |
Brc3cccc(Br)c3c1cc2c(nc1N)nc(nc2)N; Nc1n cc2cc(c(N)nc2n1)c3c(Br)cccc3Br; c1cc(c(c (c1)Br)c2cc3cnc(nc3nc2N)N)Br |
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine |
| 32807 | LZK CHEMBL1234133 DB08145 ZINC000053683379 |
2 | C15 H15 N5 O2 | InChI=1S/C15H15N5O2/c1-21 -10-4-3-5-11(22-2)12(10)9 -6-8-7-18-15(17)20-14(8)1 9-13(9)16/h3-7H,1-2H3,(H4 ,16,17,18,19,20); LRPHIAJXODIASX-UHFFFAOYSA-N |
COc1cccc(OC)c1c2cc3cnc(N)nc3nc2N; COc1cc cc(c1c2cc3cnc(nc3nc2N)N)OC; n1c(c(cc2c1n c(nc2)N)c3c(OC)cccc3OC)N |
6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE |
| 32808 | LZL DB08146 ZINC000100036409 |
1 | C17 H15 N5 | InChI=1S/C17H15N5/c18-17- 19-11-13-10-14(12-6-2-1-3 -7-12)16(20-15(13)21-17)2 2-8-4-5-9-22/h1-7,10-11H, 8-9H2,(H2,18,19,20,21); QFWNOFXQNCLFBC-UHFFFAOYSA-N |
c1ccc(cc1)c2cc3cnc(nc3nc2N4CC=CC4)N; n3c 2nc(c(c1ccccc1)cc2cnc3N)N4CC=CC4; Nc1ncc 2cc(c3ccccc3)c(nc2n1)N4CC=CC4 |
7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine |
| 32809 | LZM CHEMBL503917 ZINC000000334802 |
1 | C7 H4 N4 | InChI=1S/C7H4N4/c8-4-6-5- 10-11-3-1-2-9-7(6)11/h1-3 ,5H; RRHORVAOECWFPT-UHFFFAOYSA-N |
c1cnc2c(cnn2c1)C#N; N#Cc1cnn2cccnc12 | PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE |
| 32810 | LZN CHEMBL5499081 |
0 | C19 H21 N9 O3 | InChI=1S/C19H21N9O3/c1-20 -19(30)14-12(8-13(25-26-1 4)24-18(29)10-4-5-10)23-1 7-15(31-3)11(6-7-21-17)16 -22-9-28(2)27-16/h6-10H,4 -5H2,1-3H3,(H,20,30)(H2,2 1,23,24,25,29); SYBURRZBLKMHFI-UHFFFAOYSA-N |
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3nccc(c4nc n(C)n4)c3OC; Cn1cnc(n1)c1ccnc(Nc2cc(NC(= O)C3CC3)nnc2C(=O)NC)c1OC; CNC(=O)c1c(cc( nn1)NC(=O)C2CC2)Nc3c(c(ccn3)c4ncn(n4)C)O C |
6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide |
| 32811 | LZO | 1 | C15 H16 O3 S | InChI=1S/C15H16O3S/c16-12 -5-3-4-11(10-12)14-9-8-13 (19-14)6-1-2-7-15(17)18/h 3-5,8-10,16H,1-2,6-7H2,(H ,17,18); IJYKTKXHUXBNPE-UHFFFAOYSA-N |
OC(=O)CCCCc1sc(cc1)c2cccc(O)c2; c1cc(cc( c1)O)c2ccc(s2)CCCCC(=O)O |
5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid |
| 32812 | LZP CHEMBL443890 ZINC000150344520 |
1 | C38 H34 N2 O8 | InChI=1S/C38H34N2O8/c41-3 3(29-13-7-15-31(21-29)47- 25-27-9-3-1-4-10-27)23-35 (43)37(45)39-17-19-40(20- 18-39)38(46)36(44)24-34(4 2)30-14-8-16-32(22-30)48- 26-28-11-5-2-6-12-28/h1-1 6,21-22H,17-20,23-26H2; WITKJXOKUUWDOW-UHFFFAOYSA-N |
c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3 CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5cc ccc5; O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(= O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5c cccc5)c4; O=C(C(=O)CC(=O)c2cccc(OCc1cccc c1)c2)N5CCN(C(=O)C(=O)CC(=O)c4cccc(OCc3c cccc3)c4)CC5 |
4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione} |
| 32813 | LZQ CHEMBL1234135 DB08147 ZINC000032090939 |
1 | C24 H21 N O4 | InChI=1S/C24H21NO4/c26-22 (15-23(27)24(28)29)20-12- 7-13-21(14-20)25(16-18-8- 3-1-4-9-18)17-19-10-5-2-6 -11-19/h1-14H,15-17H2,(H, 28,29); RMWVENXKUQXLPW-UHFFFAOYSA-N |
c1ccc(cc1)CN(Cc2ccccc2)c3cccc(c3)C(=O)CC (=O)C(=O)O; OC(=O)C(=O)CC(=O)c1cccc(c1)N (Cc2ccccc2)Cc3ccccc3; O=C(O)C(=O)CC(=O)c 3cc(N(Cc1ccccc1)Cc2ccccc2)ccc3 |
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid |
| 32814 | LZR ZINC000058650402 |
1 | C25 H26 N4 O4 | InChI=1S/C25H26N4O4/c1-32 -21-11-20-19(10-22(21)33- 14-16-4-5-16)23(30)27-25( 26-20)29-9-7-18-17(13-29) 6-8-28(24(18)31)12-15-2-3 -15/h4-6,8,10-11,15-16H,2 -3,7,9,12-14H2,1H3,(H,26, 27,30); BVRCGDWCYYETOO-UHFFFAOYSA-N |
COc1cc2c(cc1OCC3C=C3)C(=O)NC(=N2)N4CCC5= C(C4)C=CN(C5=O)CC6CC6; COc1cc2N=C(NC(=O) c2cc1OCC3C=C3)N4CCC5=C(C4)C=CN(CC6CC6)C5 =O; O=C1N(C=CC5=C1CCN(C4=Nc3cc(OC)c(OCC2 C=C2)cc3C(=O)N4)C5)CC6CC6 |
6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE |
| 32815 | LZS ZINC000058650305 |
1 | C27 H32 F3 N5 O5 S | InChI=1S/C27H32F3N5O5S/c1 -16(2)12-34-8-6-18-13-35( 9-7-19(18)25(34)36)26-31- 21-11-22(39-3)23(40-14-17 -4-5-17)10-20(21)24(32-26 )33-41(37,38)15-27(28,29) 30/h6,8,10-11,16-17H,4-5, 7,9,12-15H2,1-3H3,(H,31,3 2,33); HFFZUKFYGADHSF-UHFFFAOYSA-N |
CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc 4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC; FC (F)(F)CS(=O)(=O)Nc3nc(nc2cc(OC)c(OCC1CC1 )cc23)N5CCC4=C(C=CN(C4=O)CC(C)C)C5; COc1 cc2nc(nc(N[S](=O)(=O)CC(F)(F)F)c2cc1OCC3 CC3)N4CCC5=C(C4)C=CN(CC(C)C)C5=O |
N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE |
| 32816 | LZT ZINC000064527172 |
4 | C34 H39 N3 O6 | InChI=1S/C34H39N3O6/c1-21 -9-11-24(12-10-21)20-35-3 3(41)29(16-13-23-7-5-4-6- 8-23)36-34(42)32(22(2)38) 37-31(40)18-25-17-30(39)2 7-15-14-26(43-3)19-28(25) 27/h4-12,14-15,19,22,25,2 9,32,38H,13,16-18,20H2,1- 3H3,(H,35,41)(H,36,42)(H, 37,40)/t22-,25+,29+,32+/m 1/s1; XTNVDVZDMWYKHD-TWQSKLGKSA-N |
COc1ccc2C(=O)C[C@@H](CC(=O)N[C@@H]([C@@H ](C)O)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4c cc(C)cc4)c2c1; Cc1ccc(cc1)CNC(=O)[C@H](C Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C [C@@H]3CC(=O)c4c3cc(cc4)OC; O=C(NCc1ccc( cc1)C)C(NC(=O)C(NC(=O)CC3c2cc(OC)ccc2C(= O)C3)C(O)C)CCc4ccccc4; Cc1ccc(cc1)CNC(=O )C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)CC3CC( =O)c4c3cc(cc4)OC; COc1ccc2C(=O)C[CH](CC( =O)N[CH]([CH](C)O)C(=O)N[CH](CCc3ccccc3) C(=O)NCc4ccc(C)cc4)c2c1 |
N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]acetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpropyl}-L-threoninamide |
| 32817 | LZU CHEMBL3133835 ZINC000001530695 |
2 | C21 H26 N2 S2 | InChI=1S/C21H26N2S2/c1-22 -13-6-5-7-16(22)12-14-23- 18-8-3-4-9-20(18)25-21-11 -10-17(24-2)15-19(21)23/h 3-4,8-11,15-16H,5-7,12-14 H2,1-2H3/t16-/m0/s1; KLBQZWRITKRQQV-INIZCTEOSA-N |
CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC; S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4 )C; CSc1ccc2Sc3ccccc3N(CC[C@@H]4CCCCN4C) c2c1; CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C) c2c1; CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S C |
10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine; Thioridazine |
| 32818 | LZV | 1 | C13 H20 N2 O3 | InChI=1S/C13H20N2O3/c1-2- 18-12(17)10-9-14-11(16)5- 8-15(14)13(10)6-3-4-7-13/ h10H,2-9H2,1H3/t10-/m0/s1; XBCGOHFXMUKNAT-JTQLQIEISA-N |
CCOC(=O)[C@@H]1CN2N(CCC2=O)C13CCCC3; CCO C(=O)C1CN2C(=O)CCN2C13CCCC3; CCOC(=O)[C@ @H]1CN2C(=O)CCN2C13CCCC3; CCOC(=O)[CH]1C N2N(CCC2=O)C13CCCC3 |
ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate |
| 32819 | LZW | 2 | C18 H18 N2 O3 S | InChI=1S/C18H18N2O3S/c19- 24(22,23)13-8-9-17-16(10- 13)14-2-1-3-15(14)18(20-1 7)11-4-6-12(21)7-5-11/h4- 10,18,20-21H,1-3H2,(H2,19 ,22,23)/t18-/m0/s1; YMXRDHIBABQPGR-SFHVURJKSA-N |
c1cc(ccc1[C@H]2C3=C(CCC3)c4cc(ccc4N2)S(= O)(=O)N)O; c1cc(ccc1C2C3=C(CCC3)c4cc(ccc 4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[C@ H](C3=C(CCC3)c2c1)c4ccc(O)cc4; N[S](=O)( =O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc 4 |
(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide |
| 32820 | LZX | 1 | C16 H19 N3 O3 S | InChI=1S/C16H19N3O3S/c1-2 3(21,22)18-11-9-15(13-6-3 -2-4-7-13)16(20)19-14-8-5 -10-17-12-14/h2-8,10,12,1 5,18H,9,11H2,1H3,(H,19,20 )/t15-/m1/s1; FZUTWGQMCFORPQ-OAHLLOKOSA-N |
C[S](=O)(=O)NCC[CH](C(=O)Nc1cccnc1)c2ccc cc2; C[S](=O)(=O)NCC[C@@H](C(=O)Nc1cccnc 1)c2ccccc2; O=C(Nc1cccnc1)C(CCNS(C)(=O)= O)c1ccccc1; CS(=O)(=O)NCCC(c1ccccc1)C(=O )Nc2cccnc2; CS(=O)(=O)NCC[C@H](c1ccccc1) C(=O)Nc2cccnc2 |
(2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide |
| 32821 | LZY | 1 | C11 H13 F N2 O | InChI=1S/C11H13FN2O/c1-14 -7-8-6-9(12)2-3-10(8)13-5 -4-11(14)15/h2-3,6,13H,4- 5,7H2,1H3; REEMTHAONJXYIX-UHFFFAOYSA-N |
CN1Cc2cc(F)ccc2NCCC1=O; CN1Cc2cc(ccc2NCC C1=O)F |
8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one |
| 32822 | LZZ CHEMBL408706 ZINC000004096634 |
4 | C21 H32 O3 | InChI=1S/C21H32O3/c1-13(2 2)21(24)11-8-18-16-5-4-14 -12-15(23)6-9-19(14,2)17( 16)7-10-20(18,21)3/h4,15- 18,23-24H,5-12H2,1-3H3/t1 5-,16+,17-,18-,19-,20-,21 -/m0/s1; JERGUCIJOXJXHF-TVWVXWENSA-N |
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C )C)O; CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C 4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C; CC (=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2 CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O; CC(=O)[ C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C) [CH]3CC[C]12C; O=C(C4(O)C3(C(C1C(C2(C(=C C1)CC(O)CC2)C)CC3)CC4)C)C |
(3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one; 17-Hydroxypregnenolone |
| 32823 | M00 CHEMBL3092521 |
1 | C15 H19 N3 O3 | InChI=1S/C15H19N3O3/c1-2- 10(9-19)16-14(20)8-7-13-1 7-12-6-4-3-5-11(12)15(21) 18-13/h3-6,10,19H,2,7-9H2 ,1H3,(H,16,20)(H,17,18,21 )/t10-/m0/s1; INPZIMSQNZGLHQ-JTQLQIEISA-N |
CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1; C C[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1; O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2; CC C(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1 |
N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide |
| 32824 | M01 CHEMBL259356 |
1 | C11 H16 N6 | InChI=1S/C11H16N6/c12-5-8 -1-3-17(4-2-8)11-9-10(14- 6-13-9)15-7-16-11/h6-8H,1 -5,12H2,(H,13,14,15,16); ZUPAKXAQBFFNRP-UHFFFAOYSA-N |
NCC1CCN(CC1)c2ncnc3[nH]cnc23; n2cnc1c(nc n1)c2N3CCC(CC3)CN; c1[nH]c2c(n1)c(ncn2)N 3CCC(CC3)CN |
1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine |
| 32825 | M02 CHEMBL261260 ZINC000016052626 |
1 | C10 H14 N6 | InChI=1S/C10H14N6/c11-7-1 -3-16(4-2-7)10-8-9(13-5-1 2-8)14-6-15-10/h5-7H,1-4, 11H2,(H,12,13,14,15); HPTRRFNSSSRNEL-UHFFFAOYSA-N |
NC1CCN(CC1)c2ncnc3[nH]cnc23; c1[nH]c2c(n 1)c(ncn2)N3CCC(CC3)N; n2cnc1c(ncn1)c2N3C CC(N)CC3 |
1-(9H-purin-6-yl)piperidin-4-amine |
| 32826 | M03 CHEMBL406863 DB08148 ZINC000016052627 |
2 | C18 H20 Cl N5 | InChI=1S/C18H20ClN5/c19-1 4-3-1-13(2-4-14)18(11-20) 6-9-24(10-7-18)17-15-5-8- 21-16(15)22-12-23-17/h1-5 ,8,12H,6-7,9-11,20H2,(H,2 1,22,23); QOZMRRGNAZNWDN-UHFFFAOYSA-N |
c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN) Cl; Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4 )CN; NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc (Cl)cc4 |
1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
| 32827 | M04 CHEMBL260000 DB08149 ZINC000016052628 |
1 | C19 H22 Cl N5 | InChI=1S/C19H22ClN5/c20-1 5-3-1-14(2-4-15)11-19(12- 21)6-9-25(10-7-19)18-16-5 -8-22-17(16)23-13-24-18/h 1-5,8,13H,6-7,9-12,21H2,( H,22,23,24); KCWPSUKJCKZEAO-UHFFFAOYSA-N |
NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl) cc4; Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)C C4)CN; c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4 ncn3)CN)Cl |
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine |
| 32828 | M05 DB08150 |
7 | C18 H21 Cl N5 | InChI=1S/C18H20ClN5/c19-1 4-3-1-13(2-4-14)11-18(20) 6-9-24(10-7-18)17-15-5-8- 21-16(15)22-12-23-17/h1-5 ,8,12H,6-7,9-11,20H2,(H,2 1,22,23)/p+1; RZIDZIGAXXNODG-UHFFFAOYSA-O |
Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[N H3+]; [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23) Cc4ccc(Cl)cc4; c1cc(ccc1CC2(CCN(CC2)c3c4 cc[nH]c4ncn3)[NH3+])Cl |
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium |
| 32829 | M06 CHEMBL1928643 ZINC000082156379 |
1 | C20 H14 Cl N5 O2 | InChI=1S/C20H14ClN5O2/c1- 12-4-6-26(11-17-16-3-2-5- 23-19(16)25-24-17)20(27)1 8(12)28-15-8-13(10-22)7-1 4(21)9-15/h2-9H,11H2,1H3, (H,23,24,25); YMRUCOCNLHJFRC-UHFFFAOYSA-N |
CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]n c4ncccc34)C=C1; N#Cc4cc(OC1=C(C=CN(C1=O) Cc2c3cccnc3nn2)C)cc(Cl)c4; CC1=C(C(=O)N( C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C# N |
3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile |
| 32830 | M07 CHEMBL593092 ZINC000038965471 |
1 | C15 H19 N O7 | InChI=1S/C15H19NO7/c1-21- 9-4-2-8(3-5-9)10-6-15(23- 16-10)14(20)13(19)12(18)1 1(7-17)22-15/h2-5,11-14,1 7-20H,6-7H2,1H3/t11-,12-, 13+,14-,15-/m1/s1; SCPKUJWXPVROSY-UXXRCYHCSA-N |
COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([ C@@H]([C@H](O3)CO)O)O)O; COc1ccc(cc1)C2= NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O; COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C @@H](O)[C@H](O)[C@H]3O; N=2OC1(OC(C(O)C( O)C1O)CO)CC=2c3ccc(OC)cc3; COc1ccc(cc1)C 2=NOC3(C2)C(C(C(C(O3)CO)O)O)O |
(5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL; (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE] |
| 32831 | M08 CHEMBL594972 DB08151 ZINC000038965474 |
1 | C14 H17 N O6 | InChI=1S/C14H17NO6/c16-7- 10-11(17)12(18)13(19)14(2 0-10)6-9(15-21-14)8-4-2-1 -3-5-8/h1-5,10-13,16-19H, 6-7H2/t10-,11-,12+,13-,14 -/m1/s1; YLTDNVVQKRHCJP-RKQHYHRCSA-N |
N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3; c 1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@ H]([C@H](O3)CO)O)O)O; OC[CH]1O[C]2(CC(=N O2)c3ccccc3)[CH](O)[CH](O)[CH]1O; c1ccc( cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O; OC[C @H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@ @H](O)[C@@H]1O |
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol; (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] |
| 32832 | M09 ZINC000038965472 |
1 | C14 H18 N2 O8 | InChI=1S/C14H18N2O8/c17-6 -10-11(18)12(19)13(20)14( 23-10)5-9(15-24-14)7-1-3- 8(4-2-7)16(21)22/h1-4,9-1 3,15,17-20H,5-6H2/t9-,10+ ,11+,12-,13+,14+/m0/s1; FYUHHVCQKVTVLN-GMDXDWKASA-N |
c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C @H](O3)CO)O)O)O)ON2)[N+](=O)[O-]; [O-][N +](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO )C3; c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O) ON2)[N+](=O)[O-]; OC[CH]1O[C]2(C[CH](NO2 )c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[C H]1O; OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(c c3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1 O |
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol; (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] |
| 32833 | M0A CHEMBL1271705 ZINC000064528094 |
1 | C22 H25 N5 | InChI=1S/C22H25N5/c1-2-3- 11-19-26-20-21(17-9-4-5-1 0-18(17)25-22(20)24)27(19 )14-16-8-6-7-15(12-16)13- 23/h4-10,12H,2-3,11,13-14 ,23H2,1H3,(H2,24,25); AKLBWCHTGHQPMA-UHFFFAOYSA-N |
CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4; CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N |
1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine |
| 32834 | M0B CHEMBL3589752 ZINC000473107605 |
1 | C21 H20 F3 N3 O2 | InChI=1S/C21H20F3N3O2/c1- 11(2)28-21-18(29-19-15(22 )5-4-6-16(19)23)12(3)27(2 6-21)20-17(24)9-14(10-25- 20)13-7-8-13/h4-6,9-11,13 H,7-8H2,1-3H3; JNAABFZPXJJMPX-UHFFFAOYSA-N |
CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3 F)C4CC4; Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC (C)C)Oc4c(cccc4F)F |
2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine |
| 32835 | M0C | 2 | C27 H40 F3 N5 O6 | InChI=1S/C27H40F3N5O6/c1- 25(2,3)19(33-24(41)27(28, 29)30)23(40)35-12-14-16(2 6(14,4)5)17(35)21(38)32-1 5(11-13-7-8-31-20(13)37)1 8(36)22(39)34-9-6-10-34/h 13-19,36H,6-12H2,1-5H3,(H ,31,37)(H,32,38)(H,33,41) /t13-,14-,15-,16-,17-,18+ ,19+/m0/s1; WXWJUKLQMQAVFB-UYYZUGKPSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@ @H]3CCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC(C) (C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C @@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O) [C@@H](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C (=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21 )C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C )[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([ CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O )N4CCC4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C( C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O )C(C(=O)N4CCC4)O)C |
(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 32836 | M0D | 1 | C16 H19 N3 O2 | InChI=1S/C16H19N3O2/c17-1 5(21)8-19-7-14(20)12-6-9( 19)5-11-10-3-1-2-4-13(10) 18-16(11)12/h1-4,9,12,14, 18,20H,5-8H2,(H2,17,21)/t 9-,12+,14-/m0/s1; XUAJXPXSOUOOHU-BHYNMZESSA-N |
c1ccc2c(c1)c3c([nH]2)C4CC(C3)N(CC4O)CC(= O)N; NC(=O)CN1C[CH](O)[CH]2C[CH]1Cc3c2[n H]c4ccccc34; c1ccc2c(c1)c3c([nH]2)[C@@H] 4C[C@H](C3)N(C[C@@H]4O)CC(=O)N; N4(C1CC( c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O; NC(= O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4c cccc34 |
2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide |
| 32837 | M0E | 15 | C69 H106 N5 O34 P | InChI=1S/C69H106N5O34P/c1 -30(2)15-14-17-31(3)18-19 -33(5)22-25-68(9,10)24-13 -12-16-32(4)23-26-96-41(6 1(90)91)29-98-109(94,95)1 08-66-56(57(107-67(71)92) 69(11,93)58(106-66)59(70) 88)105-63-44(73-36(8)77)4 7(82)54(40(101-63)28-97-6 4-51(86)48(83)45(80)39(27 -75)100-64)103-62-43(72-3 5(7)76)46(81)53(34(6)99-6 2)102-65-52(87)49(84)50(8 5)55(104-65)60(89)74-42-3 7(78)20-21-38(42)79/h13,1 5,18,20-21,23-24,34,39-41 ,43-58,62-66,75,80-87,93H ,5,12,14,16-17,19,22,25-2 9H2,1-4,6-11H3,(H2,70,88) (H2,71,92)(H,72,76)(H,73, 77)(H,90,91)(H,94,95)(H2, 74,78,79,89)/t34-,39-,40- ,41-,43-,44-,45-,46-,47-, 48+,49+,50-,51-,52-,53-,5 4-,55+,56-,57-,58-,62+,63 +,64-,65-,66-,69+/m1/s1; NXPRJQIAIORCGO-ZLPAOQQDSA-N |
CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C (C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC= CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)( C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(= O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(C=CC6=O)O )O)O)O; 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 )NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H ]3O[P@@](=O)(O)OC[C@H](C(=O)O)OCC=C(C)CC C=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N )(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H ]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@ @H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(C=CC 6=O)O)O)O)O; C[C@H]1O[C@@H](O[C@H]2[C@H] (O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C @H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H ]4OC(N)=O)O[P@](O)(=O)OC[C@@H](OCC=C(C)C CC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)= O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5 O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6 =C(O)C=CC6=O; O=C(NC1=C(O)C=CC1=O)C6OC(O C2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(= O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OC\C=C(/C)C C/C=C/C(C)(C)CCC(=C)/C\C=C(/C)CC\C=C(/C) C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O )C(O)C5O)CO)C(O)C(O)C6O; C[CH]1O[CH](O[C H]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH] 3O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH ](O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P ](O)(=O)OC[CH](OCC=C(C)CCC=CC(C)(C)CCC(= C)CC=C(C)CCC=C(C)C)C(O)=O)[CH](NC(C)=O)[ CH](O)[CH]1O[CH]5O[CH]([CH](O)[CH](O)[CH ]5O)C(=O)NC6=C(O)C=CC6=O |
MOENOMYCIN; MOENOMYCIN |
| 32838 | M0F CHEMBL5398429 |
1 | C16 H12 O4 | InChI=1S/C16H12O4/c17-13- 5-6-14-12(9-20-15(14)8-13 )7-10-1-3-11(4-2-10)16(18 )19/h1-6,8-9,17H,7H2,(H,1 8,19); AVYRIDIODQDKPX-UHFFFAOYSA-N |
OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1; c1cc( ccc1Cc2coc3c2ccc(c3)O)C(=O)O |
4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid |
| 32839 | M0G | 1 | C16 H17 Cl N2 O2 | InChI=1S/C16H17ClN2O2/c1- 3-16(21,12-5-4-6-13(17)9- 12)15(20)19-14-10-18-8-7- 11(14)2/h4-10,21H,3H2,1-2 H3,(H,19,20)/t16-/m0/s1; NJXUEBRIEJJDBY-INIZCTEOSA-N |
O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1; CC[ C](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2; CC[C @](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CCC( c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CC[C@@] (O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
(2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide |
| 32840 | M0H | 0 | C4 H9 N O3 S | InChI=1S/C4H9NO3S/c5-3(4( 7)8)1-9-2-6/h3,6H,1-2,5H2 ,(H,7,8)/t3-/m0/s1; FOTRPRWMLKFGLW-VKHMYHEASA-N |
C(C(C(=O)O)N)SCO; C([C@@H](C(=O)O)N)SCO; N[CH](CSCO)C(O)=O; N[C@@H](CSCO)C(O)=O; O=C(O)C(N)CSCO |
S-(HYDROXYMETHYL)-L-CYSTEINE |
| 32841 | M0I CHEMBL5187433 |
4 | C26 H27 F N4 O4 | InChI=1S/C26H27FN4O4/c1-3 0(2)22-12-10-19(11-13-22) 26(34)31(17-24(32)28-15-1 8-6-4-3-5-7-18)16-21-9-8- 20(14-23(21)27)25(33)29-3 5/h3-14,35H,15-17H2,1-2H3 ,(H,28,32)(H,29,33); GBIQEYYBFBGNOZ-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)N O)CC(=O)NCc1ccccc1; CN(C)c1ccc(cc1)C(=O) N(CC(=O)NCc2ccccc2)Cc3ccc(cc3F)C(=O)NO; CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2F)C(=O)N O)CC(=O)NCc3ccccc3 |
4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide |
| 32842 | M0J ZINC000000395358 |
4 | C10 H14 N2 O2 | InChI=1S/C10H14N2O2/c1-8( 13)7-11-10(14)12-9-5-3-2- 4-6-9/h2-6,8,13H,7H2,1H3, (H2,11,12,14)/t8-/m0/s1; XEAXHIGGZMUNSO-QMMMGPOBSA-N |
CC(CNC(=O)Nc1ccccc1)O; C[C@@H](CNC(=O)Nc 1ccccc1)O; C[CH](O)CNC(=O)Nc1ccccc1; C[C @H](O)CNC(=O)Nc1ccccc1; N(C(=O)NCC(O)C)c 1ccccc1 |
N-[(2S)-2-hydroxypropyl]-N'-phenylurea |
| 32843 | M0K | 1 | C13 H14 F N O4 | InChI=1S/C13H14FNO4/c14-9 -3-4-10(11(5-9)19-7-12(16 )17)13(18)15-6-8-1-2-8/h3 -5,8H,1-2,6-7H2,(H,15,18) (H,16,17); HTGQMFXFEJIGKP-UHFFFAOYSA-N |
c1cc(c(cc1F)OCC(=O)O)C(=O)NCC2CC2; OC(=O )COc1cc(F)ccc1C(=O)NCC2CC2 |
2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid |
| 32844 | M0L | 1 | C31 H30 Cl2 N4 O4 | InChI=1S/C31H30Cl2N4O4/c1 -18(2)41-26-17-24(40-4)13 -14-25(26)29-35-27(20-5-9 -22(32)10-6-20)28(21-7-11 -23(33)12-8-21)37(29)31(3 9)36-16-15-34-30(38)19(36 )3/h5-14,17-18,27-28H,3,1 5-16H2,1-2,4H3,(H,34,38)/ t27-,28+/m0/s1; JLTUTZCZAIJXTD-WUFINQPMSA-N |
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3 CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)O C; CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC( =O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC; CO c1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O )N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc 5; COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C (=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl )cc5 |
4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one; Nutlin-3a analogue; 4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one |
| 32845 | M0M | 2 | C13 H21 N5 O2 S2 | InChI=1S/C13H21N5O2S2/c1- 16-10-9(11(21)17(2)13(16) 19)14-12(15-10)22-8-5-18- 3-6-20-7-4-18/h12,14-15H, 3-8H2,1-2H3/t12-/m0/s1; IDPRQIKRJXLJTP-LBPRGKRZSA-N |
CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3; CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3C COCC3; C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C )=S)N3; CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN 3CCOCC3)C1=S; CN1C(=O)N(C)C2=C(N[CH](N2) SCCN3CCOCC3)C1=S |
(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one |
| 32846 | M0N CHEMBL319144 DB06548 ZINC000003803518 |
7 | C9 H12 N2 O7 P2 | InChI=1S/C9H12N2O7P2/c12- 9(19(13,14)15,20(16,17)18 )5-7-6-10-8-3-1-2-4-11(7) 8/h1-4,6,12H,5H2,(H2,13,1 4,15)(H2,16,17,18); VMMKGHQPQIEGSQ-UHFFFAOYSA-N |
O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12; c1ccn2c(c1)ncc2CC(O)(P(=O)(O)O)P(=O)(O)O ; OC(Cc1cnc2ccccn12)([P](O)(O)=O)[P](O)( O)=O |
(1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID); MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPHOSPHONIC ACID |
| 32847 | M0O | 4 | C54 H92 O24 | InChI=1S/C54H92O24/c1-22( 23-15-16-52(6)30-12-10-24 -25(54(30,8)31(58)17-53(2 3,52)7)11-14-32(50(24,2)3 )76-47-43(68)39(64)35(60) 27(19-56)73-47)9-13-33(51 (4,5)70)77-49-45(78-48-44 (69)40(65)36(61)28(20-57) 74-48)41(66)37(62)29(75-4 9)21-71-46-42(67)38(63)34 (59)26(18-55)72-46/h10,22 -23,25-49,55-70H,9,11-21H 2,1-8H3/t22-,23+,25+,26-, 27-,28-,29-,30-,31-,32-,3 3+,34+,35+,36+,37+,38-,39 -,40-,41-,42+,43+,44+,45+ ,46+,47-,48-,49-,52-,53+, 54-/m0/s1; XJIPREFALCDWRQ-QJBLTWLVSA-N |
C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([ C@H]([C@@H]([C@@H](O1)CO[C@H]2[C@@H]([C@ H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3 [C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[ C@H]4CC[C@@]5([C@@]4(C[C@@H]([C@@]6([C@H ]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@ H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)C)O)C )C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O) [CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O )C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](C C[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8 O)C7(C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H]( CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H ](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[ C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O )[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5 (C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[ C@@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C )[C@]6(C)[C@@H](O)C[C@]45C; CC(CCC(C(C)( C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O) O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(C C(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)C O)O)O)O)C)O)C)C |
(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| 32848 | M0P | 2 | C13 H19 N5 O3 S | InChI=1S/C13H19N5O3S/c1-1 6-10-9(11(19)17(2)13(16)2 0)14-12(15-10)22-8-5-18-3 -6-21-7-4-18/h3-8H2,1-2H3 ,(H,14,15); ZLIJABXMFRYUIA-UHFFFAOYSA-N |
CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3; CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O )C; C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O) n3 |
1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione |
| 32849 | M0Q ZINC000072266622 |
1 | C9 H9 N3 | InChI=1S/C9H9N3/c1-10-8-3 -5-12-9-2-4-11-6-7(8)9/h2 -6H,1H3,(H,10,12); LWYHQMKPGHIDIQ-UHFFFAOYSA-N |
CNc1ccnc2ccncc12; CNc1ccnc2c1cncc2 | ~{N}-methyl-1,6-naphthyridin-4-amine |
| 32850 | M0R CHEMBL5206110 |
1 | C21 H22 Cl N3 O5 | InChI=1S/C21H22ClN3O5/c1- 26-19-12-16-15-11-20(19)3 0-9-7-28-5-4-27-6-8-29-18 -3-2-14(22)10-17(18)25-21 (15)24-13-23-16/h2-3,10-1 3H,4-9H2,1H3,(H,23,24,25); OPYKRPJXSJBBEP-UHFFFAOYSA-N |
COc1cc2c3cc1OCCOCCOCCOc4ccc(cc4Nc3ncn2)C l; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCC Oc2cc1; COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCO CCOc1cc23 |
19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
| 32851 | M0S CHEMBL1494615 ZINC000100132706 |
1 | C13 H19 N5 O S2 | InChI=1S/C13H19N5OS2/c1-1 6-10-9(11(20)17(2)13(16)1 9)14-12(15-10)21-8-7-18-5 -3-4-6-18/h3-8H2,1-2H3,(H ,14,15); KLAIFKHPSDRWRR-UHFFFAOYSA-N |
c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S; CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S; CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O) C |
1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one |
| 32852 | M0T CHEMBL1825106 ZINC000072182088 |
1 | C25 H23 Cl2 N3 O | InChI=1S/C25H23Cl2N3O/c1- 3-22(18-7-5-4-6-8-18)29-2 5(31)19-10-12-24-23(14-19 )28-16(2)30(24)15-17-9-11 -20(26)21(27)13-17/h4-14, 22H,3,15H2,1-2H3,(H,29,31 )/t22-/m1/s1; LDYDIGPGIRJQAU-JOCHJYFZSA-N |
CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4cc c(c(c4)Cl)Cl)C; CC[C@H](c1ccccc1)NC(=O)c 2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C; CC[C @@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C )nc2c1)c4ccccc4; Clc1ccc(cc1Cl)Cn2c3ccc( cc3nc2C)C(=O)NC(c4ccccc4)CC; CC[CH](NC(= O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4 ccccc4 |
1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide |
| 32853 | M0U CHEMBL3234779 ZINC000169311437 |
9 | C28 H37 N5 O3 | InChI=1S/C28H37N5O3/c1-4- 30-28(36)26-27(33(32-31-2 6)23-14-22(18(2)3)24(34)1 5-25(23)35)21-12-10-20(11 -13-21)17-29-16-19-8-6-5- 7-9-19/h10-15,18-19,29,34 -35H,4-9,16-17H2,1-3H3,(H ,30,36); IFJMXDFIGLLVMW-UHFFFAOYSA-N |
CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3cc c(CNCC4CCCCC4)cc3; CCNC(=O)c1c(n(nn1)c2c c(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4 |
1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide |
| 32854 | M0V ZINC000019720314 |
1 | C14 H21 N5 O4 | InChI=1S/C14H21N5O4/c1-16 -12-11(13(21)17(2)14(16)2 2)19(9-15-12)8-10(20)7-18 -3-5-23-6-4-18/h9-10,20H, 3-8H2,1-2H3/t10-/m0/s1; MPDQZYFYTXUHCN-JTQLQIEISA-N |
CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C 1=O)C; CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CC OCC3)c2C1=O; CN1c2c(n(cn2)CC(CN3CCOCC3)O )C(=O)N(C1=O)C; O=C2N(C)C(=O)c3n(CC(O)CN 1CCOCC1)cnc3N2C; CN1C(=O)N(C)c2ncn(C[CH] (O)CN3CCOCC3)c2C1=O |
7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| 32855 | M0W ZINC000001699233 |
2 | C9 H9 N3 | InChI=1S/C9H9N3/c1-10-9-7 -4-2-3-5-8(7)11-6-12-9/h2 -6H,1H3,(H,10,11,12); ALMFHIAFDWANJI-UHFFFAOYSA-N |
CNc1c2ccccc2ncn1; CNc1ncnc2ccccc12 | ~{N}-methylquinazolin-4-amine |
| 32856 | M0X | 1 | C21 H21 N5 O S | InChI=1S/C21H21N5OS/c1-24 (2)17-7-9-18(10-8-17)25(1 3-16-11-12-28-15-16)21(27 )14-26-20-6-4-3-5-19(20)2 2-23-26/h3-12,15H,13-14H2 ,1-2H3; UEXLZKRRYKGPRD-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4cccc c4nn3; CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn 3nnc4ccccc34; O=C(Cn1nnc2ccccc21)N(Cc1cc sc1)c1ccc(cc1)N(C)C |
2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide |
| 32857 | M0Y ZINC000098209146 |
2 | C15 H13 N5 O2 | InChI=1S/C15H13N5O2/c16-1 4(21)13-11(18-15(17)22)8- 20(19-13)12-7-3-5-9-4-1-2 -6-10(9)12/h1-8H,(H2,16,2 1)(H3,17,18,22); CJQCPTLUHOGRQY-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N ; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3; NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23 |
4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide |
| 32858 | M0Z ZINC000098209147 |
2 | C16 H15 N5 O3 | InChI=1S/C16H15N5O3/c1-24 -10-6-5-9-3-2-4-13(11(9)7 -10)21-8-12(19-16(18)23)1 4(20-21)15(17)22/h2-8H,1H 3,(H2,17,22)(H3,18,19,23); RPIDLPZPJARENN-UHFFFAOYSA-N |
COc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O )N; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC )cc3; COc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N )=O)c2c1 |
4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide |
| 32859 | M10 | 1 | Mo3 O13 | InChI=1S/3Mo.13O/q;;;;;;; ;8*-1; HGNGIYFURFJYFJ-UHFFFAOYSA-N |
[O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-] )([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3; [O -][Mo]12(O[Mo]3(O1[Mo](=O)(O2)(O3)([O-]) [O-])([O-])([O-])[O-])([O-])[O-] |
(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI); Trimolybdate [Mo(VI)3O13]8- |
| 32860 | M11 ZINC000058638819 |
2 | C15 H26 N2 O7 S | InChI=1S/C15H26N2O7S/c1-7 (2)12(14(21)22)24-15(23)1 1(8(3)25)17-10(18)6-4-5-9 (16)13(19)20/h7-9,11-12,2 5H,4-6,16H2,1-3H3,(H,17,1 8)(H,19,20)(H,21,22)/t8-, 9-,11-,12+/m0/s1; SEWFXDOLNMAGTP-FSZOTQKASA-N |
CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C (=O)O)N; CC(C)[CH](OC(=O)[CH](NC(=O)CCC[ CH](N)C(O)=O)[CH](C)S)C(O)=O; O=C(OC(C(= O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C; C C(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N )C(O)=O)[C@H](C)S)C(O)=O; CC(C)[C@H](C(= O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H ](C(=O)O)N |
N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine |
| 32861 | M12 ZINC000001841074 |
6 | C12 H24 O2 | InChI=1S/C12H24O2/c1-11(2 )9-7-5-3-4-6-8-10-12(13)1 4/h11H,3-10H2,1-2H3,(H,13 ,14); QJRRBVNPIKYRQJ-UHFFFAOYSA-N |
CC(C)CCCCCCCCC(=O)O; CC(C)CCCCCCCCC(O)=O ; O=C(O)CCCCCCCCC(C)C |
10-METHYLUNDECANOIC ACID |
| 32862 | M14 CHEMBL255689 ZINC000029046166 |
1 | C21 H14 Cl3 N3 O5 S | InChI=1S/C21H14Cl3N3O5S/c 22-13-3-12(10-25)4-16(6-1 3)32-17-7-14(23)5-15(8-17 )31-11-21(28)27-20-2-1-18 (9-19(20)24)33(26,29)30/h 1-9H,11H2,(H,27,28)(H2,26 ,29,30); GYBNBRVJAPRVLI-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3 cc(Cl)cc(c3)C#N)c2)c(Cl)c1; c1cc(c(cc1S( =O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc( cc(c3)Cl)C#N; Clc3cc(ccc3NC(=O)COc2cc(Oc 1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N |
2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide; N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide |
| 32863 | M15 CHEMBL5267913 ZINC000096174857 |
1 | C16 H12 Cl F I N O4 | InChI=1S/C16H12ClFINO4/c1 7-10-2-4-12(14(5-10)24-8- 15(21)22)16(23)20-7-9-1-3 -11(19)6-13(9)18/h1-6H,7- 8H2,(H,20,23)(H,21,22); ATJRPHWOUZQPIU-UHFFFAOYSA-N |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F) I; OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc 2F; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I )cc2F |
{5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid |
| 32864 | M16 CHEMBL2097929 ZINC000084741758 |
22 | C18 H19 N3 | InChI=1S/C18H19N3/c1-12-1 0-18(20)21-17-11-15(6-7-1 6(12)17)14-4-2-13(3-5-14) 8-9-19/h2-7,10-11H,8-9,19 H2,1H3,(H2,20,21); JQIPWXPQEFGIOD-UHFFFAOYSA-N |
Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)N; Cc1cc (N)nc2cc(ccc12)c3ccc(CCN)cc3; NCCc1ccc(c c1)c2ccc3c(C)cc(N)nc3c2 |
7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine |
| 32865 | M17 ZINC000263621151 |
2 | C44 H59 N5 O6 | InChI=1S/C44H59N5O6/c1-9- 15-32-18-20-33(21-19-32)2 9-44(54,41(52)46-37(31(3) 4)39(50)45-27-10-2)26-14- 28-49(48-40(51)38(43(5,6) 7)47-42(53)55-8)30-34-22- 24-36(25-23-34)35-16-12-1 1-13-17-35/h9-13,16-25,31 ,37-38,54H,1-2,14-15,26-3 0H2,3-8H3,(H,45,50)(H,46, 52)(H,47,53)(H,48,51)/t37 -,38+,44+/m0/s1; VXCLCFNUDTXLDD-NAAHQDJQSA-N |
CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc 1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc 3ccc(cc3)CC=C)O; CC(C)[C@@H](C(=O)NCC=C) NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC( =O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)C C=C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc 1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC= C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C; COC(=O)N [C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc 1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(c c2)c3ccccc3)C(C)(C)C; O=C(NC/C=C)C(NC(=O )C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(= O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C |
|
| 32866 | M18 DB08152 ZINC000039188026 |
1 | C20 H27 Cl N2 O5 | InChI=1S/C20H27ClN2O5/c1- 20(2,3)28-19(26)22-12-17( 24)23-9-5-8-16(23)13-27-1 8(25)11-14-6-4-7-15(21)10 -14/h4,6-7,10,16H,5,8-9,1 1-13H2,1-3H3,(H,22,26)/t1 6-/m0/s1; ONXGIEJBNQLITK-INIZCTEOSA-N |
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)C c2cccc(Cl)c2; O=C(N1CCCC1COC(=O)Cc2cccc( Cl)c2)CNC(=O)OC(C)(C)C; CC(C)(C)OC(=O)NC C(=O)N1CCC[C@H]1COC(=O)Cc2cccc(c2)Cl; CC (C)(C)OC(=O)NCC(=O)N1CCC[CH]1COC(=O)Cc2c ccc(Cl)c2; CC(C)(C)OC(=O)NCC(=O)N1CCCC1C OC(=O)Cc2cccc(c2)Cl |
{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate; (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester |
| 32867 | M19 CHEMBL5206697 |
1 | C15 H11 Cl F N3 O3 | InChI=1S/C15H11ClFN3O3/c1 -23-14-5-10-7(2-13(14)22) 15(19-6-18-10)20-11-3-8(1 6)9(17)4-12(11)21/h2-6,21 -22H,1H3,(H,18,19,20); FFOVHTBAXFHJMK-UHFFFAOYSA-N |
COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl; COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O; Cl c1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F |
4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol |
| 32868 | M1A DB03164 ZINC000012503143 |
2 | C6 H8 N5 | InChI=1S/C6H7N5/c1-11-3-1 0-6-4(5(11)7)8-2-9-6/h2-3 H,1H3,(H2,7,8,9)/p+1; DYGBIJOMQSXREB-UHFFFAOYSA-O |
C[n+]1cnc2c(c1N)nc[nH]2; n1c[n+](c(c2ncn c12)N)C; C[n+]1cnc2[nH]cnc2c1N |
6-AMINO-1-METHYLPURINE |
| 32869 | M1B CHEMBL1234147 ZINC000058639172 |
0 | C21 H18 N6 | InChI=1S/C21H18N6/c22-19( 23)15-3-1-2-14(10-15)12-4 -6-13(7-5-12)21-26-17-9-8 -16(20(24)25)11-18(17)27- 21/h1-11H,(H3,22,23)(H3,2 4,25)(H,26,27); JTEAXLWMBHFLPI-UHFFFAOYSA-N |
NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc 4n3)C(N)=N; [H]N=C(c1cccc(c1)c2ccc(cc2)c 3[nH]c4ccc(cc4n3)C(=N[H])N)N; [N@H]=C(N) c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H]) N)cc4; [H]/N=C(\c1cccc(c1)c2ccc(cc2)c3[n H]c4ccc(cc4n3)/C(=N\[H])/N)/N |
2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE |
| 32870 | M1C DB02408 ZINC000006379527 |
1 | C10 H22 N2 O2 | InChI=1S/C10H22N2O2/c1-2- 3-4-9(11)10(13,14)7-12-8- 5-6-8/h8-9,12-14H,2-7,11H 2,1H3/t9-/m0/s1; AYBDGNNJGBFOBQ-VIFPVBQESA-N |
CCCCC(C(CNC1CC1)(O)O)N; CCCC[CH](N)C(O)( O)CNC1CC1; CCCC[C@H](N)C(O)(O)CNC1CC1; O C(O)(C(N)CCCC)CNC1CC1; CCCC[C@@H](C(CNC1 CC1)(O)O)N |
(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL |
| 32871 | M1D ZINC000003394292 |
1 | C11 H14 N4 O4 | InChI=1S/C11H14N4O4/c1-13 -9-8(10(18)14(2)11(13)19) 15(6-12-9)5-3-4-7(16)17/h 6H,3-5H2,1-2H3,(H,16,17); KCQMWMWEALWVLJ-UHFFFAOYSA-N |
O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C; CN1c 2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C; CN1C(= O)N(C)c2ncn(CCCC(O)=O)c2C1=O |
4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid |
| 32872 | M1E ZINC000037375056 |
2 | C7 H7 N3 S | InChI=1S/C7H7N3S/c1-8-7-6 -5(2-3-11-6)9-4-10-7/h2-4 H,1H3,(H,8,9,10); AZPMALJVBUIZFS-UHFFFAOYSA-N |
CNc1ncnc2ccsc12; CNc1c2c(ccs2)ncn1 | ~{N}-methylthieno[3,2-d]pyrimidin-4-amine |
| 32873 | M1F | 0 | C12 H23 O14 P | InChI=1S/C12H23O14P/c13-1 -3-5(15)6(16)8(18)11(23-3 )25-10-4(2-14)24-12(9(19) 7(10)17)26-27(20,21)22/h3 -19H,1-2H2,(H2,20,21,22)/ t3-,4-,5-,6+,7-,8-,9-,10- ,11-,12-/m1/s1; VRKQBSISJQUWFI-QUYVBRFLSA-N |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[ CH]2CO)O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O ; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)( O)O)CO)O)O)O)O; 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)OP(=O)(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[C@@H]2CO)O[P](O)(O)=O)[C@H](O)[C@@H](O )[C@@H]1O; O=P(O)(OC2OC(C(OC1OC(CO)C(O)C (O)C1O)C(O)C2O)CO)O |
alpha-maltose 1-phosphate |
| 32874 | M1G ZINC000058650309 |
0 | C13 H14 N5 O7 P | InChI=1S/C13H14N5O7P/c19- 7-4-9(25-8(7)5-24-26(21,2 2)23)18-6-15-10-11(18)16- 13-14-2-1-3-17(13)12(10)2 0/h1-3,6-9,19H,4-5H2,(H2, 21,22,23)/t7-,8+,9+/m0/s1; VHESJINRMVWRRK-DJLDLDEBSA-N |
O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)CO P(=O)(O)O; c1nc2c(n1[C@H]3C[C@@H]([C@H]( O3)COP(=O)(O)O)O)N=C4N=CC=CN4C2=O; O[C@H ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C( =O)N4C=CC=NC4=Nc23; O[CH]1C[CH](O[CH]1CO [P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4N=C C=CN4C2=O |
3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE |
| 32875 | M1H ZINC000221030809 |
1 | C10 H14 N2 | InChI=1S/C10H14N2/c1-11-9 -6-7-12-10-5-3-2-4-8(9)10 /h6-7H,2-5H2,1H3,(H,11,12 ); KZFXOHUERSGRGX-UHFFFAOYSA-N |
CNc1ccnc2c1CCCC2; CNc1ccnc2CCCCc12 | ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine |
| 32876 | M1I CHEMBL5209881 |
1 | C23 H31 N3 O2 | InChI=1S/C23H31N3O2/c1-16 -17(2)22(27)25(4)15-19(16 )18-6-7-20(21(14-18)28-5) 23(8-9-23)26-12-10-24(3)1 1-13-26/h6-7,14-15H,8-13H 2,1-5H3; ASRLBLHATMXGPC-UHFFFAOYSA-N |
CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4 CCN(CC4)C)C)C; COc1cc(ccc1C2(CC2)N3CCN(C )CC3)C4=CN(C)C(=O)C(=C4C)C |
5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one |
| 32877 | M1J CHEMBL4453693 |
1 | C18 H23 F2 N7 O2 | InChI=1S/C18H23F2N7O2/c1- 11-10-29-7-4-27(11)18-24- 16(13-9-22-14(21)8-12(13) 15(19)20)23-17(25-18)26-2 -5-28-6-3-26/h8-9,11,15H, 2-7,10H2,1H3,(H2,21,22)/t 11-/m0/s1; SYKBZXMKAPICSO-NSHDSACASA-N |
C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F )N4CCOCC4; C[C@H]1COCCN1c2nc(nc(n2)N3CCO CC3)c4cnc(cc4C(F)F)N; c1(c(cc(N)nc1)C(F) F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4; CC1COCC N1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N; C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F) N4CCOCC4 |
4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine |
| 32878 | M1K | 4 | C60 H102 O29 | InChI=1S/C60H102O29/c1-23 (9-13-35(57(4,5)79)88-55- 50(89-54-49(78)43(72)38(6 7)29(20-63)84-54)45(74)40 (69)31(86-55)22-81-52-47( 76)42(71)37(66)28(19-62)8 3-52)24-15-16-58(6)32-12- 10-25-26(60(32,8)33(64)17 -59(24,58)7)11-14-34(56(2 5,2)3)87-53-48(77)44(73)3 9(68)30(85-53)21-80-51-46 (75)41(70)36(65)27(18-61) 82-51/h10,23-24,26-55,61- 79H,9,11-22H2,1-8H3/t23-, 24+,26+,27-,28-,29-,30+,3 1+,32-,33+,34-,35+,36+,37 +,38+,39+,40+,41-,42-,43- ,44-,45-,46+,47+,48+,49+, 50+,51+,52+,53-,54-,55-,5 8-,59+,60-/m0/s1; GHBNZZJYBXQAHG-SZMKRNPYSA-N |
C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([ C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H ]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3[ C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[C @H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5 CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H] ([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C @H]([C@@H]([C@@H](O9)CO)O)O)O)O)O)O)C)O) C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[C H](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O )[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3 O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH]( CC[CH](O[CH]8O[CH](CO[CH]9O[CH](CO)[CH]( O)[CH](O)[CH]9O)[CH](O)[CH](O)[CH]8O)C7( C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H](CC[C@ @H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[ C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O )[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H] (O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@ @H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@H](C O[C@@H]9O[C@@H](CO)[C@@H](O)[C@H](O)[C@H ]9O)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@] 6(C)[C@H](O)C[C@]45C; CC(CCC(C(C)(C)O)OC 1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O) OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C 5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C (C(C(O9)CO)O)O)O)O)O)O)C)O)C)C |
(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-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]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| 32879 | M1L ZINC000103549152 |
1 | C24 H30 N4 O7 S | InChI=1S/C24H30N4O7S/c1-2 7(2)36(33,34)15-6-4-14(5- 7-15)17-12-18-21(19-13-28 (3)10-8-16(17)19)25-23(30 )22(18)26-35-20(9-11-29)2 4(31)32/h4-7,12,20,29,33- 34H,8-11,13H2,1-3H3,(H,31 ,32)(H,25,26,30)/t20-/m0/ s1; PHWIDOUZQOKACD-FQEVSTJZSA-N |
CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H]( CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O; CN1CC c2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc 2c4ccc(cc4)[S](O)(O)N(C)C; CN1CCc2c(cc3c (c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4) S(N(C)C)(O)O; O=C(O)C(O\N=C2/c1cc(c3c(c1 NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CC O; CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO) C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C |
2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID; SPD 502; NS 1209 |
| 32880 | M1M ZINC000006259682 |
2 | C3 H8 O4 S4 | InChI=1S/C3H8O4S4/c1-10(4 ,5)8-3-9-11(2,6)7/h3H2,1- 2H3; SFSDVHMSSISWGL-UHFFFAOYSA-N |
S(S(=O)(=O)C)CSS(=O)(=O)C; CS(=O)(=O)SCS S(=O)(=O)C; C[S](=O)(=O)SCS[S](C)(=O)=O |
1,1-Methanediyl Bismethanethiosulfonate; S,S'-methylene dimethanesulfonothioate |
| 32881 | M1N CHEMBL1234151 DB04732 ZINC000169748489 |
14 | C23 H32 B N3 O5 | InChI=1S/C23H32BN3O5/c1-1 6(2)14-21(24(30)31)26-22( 28)20(25-23(29)27-10-12-3 2-13-11-27)15-18-8-5-7-17 -6-3-4-9-19(17)18/h3-9,16 ,20-21,30-31H,10-15H2,1-2 H3,(H,25,29)(H,26,28)/t20 -,21+/m1/s1; MQMHIOPMTAJOHV-RTWAWAEBSA-N |
CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC (=O)N3CCOCC3)B(O)O; B(C(CC(C)C)NC(=O)C(C c1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O; B([C @H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2) NC(=O)N3CCOCC3)(O)O; CC(C)C[C@H](NC(=O)[ C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O )O; O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccc cc1ccc2)N3CCOCC3 |
(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID; N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID |
| 32882 | M1O CHEMBL5180914 |
4 | C21 H21 Cl F N3 O5 | InChI=1S/C21H21ClFN3O5/c1 -27-19-11-16-13-8-20(19)3 1-7-5-29-3-2-28-4-6-30-18 -10-15(23)14(22)9-17(18)2 6-21(13)25-12-24-16/h8-12 H,2-7H2,1H3,(H,24,25,26); HPMIGMHXZFMMPF-UHFFFAOYSA-N |
COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2) Cl)F; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCC OCCOc2cc1F; COc1cc2ncnc3Nc4cc(Cl)c(F)cc4 OCCOCCOCCOc1cc23 |
19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
| 32883 | M1P CHEMBL291890 DB17678 ZINC000004095569 |
17 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-1-2- 3(8)4(9)5(10)6(14-2)15-16 (11,12)13/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5+,6- /m1/s1; HXXFSFRBOHSIMQ-RWOPYEJCSA-N |
OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O) [CH]1O; OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@ H](O)[C@@H](O)[C@@H]1O; O=P(OC1OC(C(O)C( O)C1O)CO)(O)O; C([C@@H]1[C@H]([C@@H]([C@ @H]([C@H](O1)OP(=O)(O)O)O)O)O)O; C(C1C(C (C(C(O1)OP(=O)(O)O)O)O)O)O |
1-O-phosphono-alpha-D-mannopyranose; ALPHA-D-MANNOSE 1-PHOSPHATE; 1-O-phosphono-alpha-D-mannose; 1-O-phosphono-D-mannose; 1-O-phosphono-mannose |
| 32884 | M1Q | 2 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c11-7- 5-3-1-2-4-6(5)9-8(12)10-7 /h5H,1-4H2,(H,10,11,12)/t 5-/m0/s1; SGSOSBGVUZKQTR-YFKPBYRVSA-N |
O=C1NC(=O)[C@H]2CCCCC2=N1; O=C1NC(=O)[CH ]2CCCCC2=N1; C1CCC2=NC(=O)NC(=O)C2C1 |
5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione |
| 32885 | M1R | 2 | C30 H38 N6 O2 | InChI=1S/C30H38N6O2/c1-3- 28(37)34-16-18-35(19-17-3 4)29-25-13-15-36(27-12-6- 9-22-8-4-5-11-24(22)27)20 -26(25)31-30(32-29)38-21- 23-10-7-14-33(23)2/h4-6,8 -9,11-12,23H,3,7,10,13-21 H2,1-2H3/t23-/m0/s1; PCPBPWDPZNCVFV-QHCPKHFHSA-N |
CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4C N(CCc24)c5cccc6ccccc56; c5(N2Cc3nc(nc(N1 CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6 c5cccc6; CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC C4CCCN4C)CN(CC3)c5cccc6c5cccc6; CCC(=O)N 1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN( CC3)c5cccc6c5cccc6; CCC(=O)N1CCN(CC1)c2n c(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccc cc56 |
1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
| 32886 | M1S DB08153 ZINC000016052190 |
1 | C18 H21 Cl O5 | InChI=1S/C18H21ClO5/c19-1 7-13-10-12(20)8-6-4-2-1-3 -5-7-9-24-18(23)16(13)14( 21)11-15(17)22/h3,5,11,21 -22H,1-2,4,6-10H2/b5-3+; VZTAZMSAAIUZJV-HWKANZROSA-N |
c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O )O; c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2 =O)O; Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2 c1Cl; O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O) c2Cl; Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)C c2c1Cl |
(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE |
| 32887 | M1T ZINC000058650404 |
1 | C7 H14 O4 | InChI=1S/C7H14O4/c1-11-5- 6(8)3-2-4-7(9)10/h7,9-10H ,2-5H2,1H3; SIDFLZMSYWLVLY-UHFFFAOYSA-N |
COCC(=O)CCCC(O)O; O=C(CCCC(O)O)COC | 6,6-dihydroxy-1-methoxyhexan-2-one |
| 32888 | M1U | 4 | C10 H17 Cl O | InChI=1S/C10H17ClO/c1-7(2 )8-4-5-10(3,12)9(11)6-8/h 8-9,12H,1,4-6H2,2-3H3/t8- ,9+,10+/m1/s1; DOPWCACTFDDQSY-UTLUCORTSA-N |
CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](Cl)C1; C C(=C)C1CCC(C(C1)Cl)(C)O; CC(=C)[CH]1CC[C ](C)(O)[CH](Cl)C1; CC(=C)[C@@H]1CC[C@]([ C@H](C1)Cl)(C)O |
(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol |
| 32889 | M1V ZINC000086036419 |
17 | C33 H38 N4 O6 | InChI=1S/C33H38N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h13-15,35H,7-12H2,1-6H 3,(H,36,43)(H,37,42)(H,38 ,39)(H,40,41)/b26-13-,27- 14-,28-15-; CXQHEXWJGZEPFP-BBROENKCSA-N |
CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C= C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C )CCC(=O)O)/NC1=O)C; CCC1=C(C)\C(NC1=O)=C \C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C) c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O; CCC1=C( C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O) N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O )C; CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C =C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C )CCC(O)=O |
mesobiliverdin IX(alpha) |
| 32890 | M1W CHEMBL3425952 ZINC000012391841 |
4 | C15 H16 N4 O3 | InChI=1S/C15H16N4O3/c1-21 -9-3-7-17-14(20)15-18-13( 19-22-15)11-4-2-5-12-10(1 1)6-8-16-12/h2,4-6,8,16H, 3,7,9H2,1H3,(H,17,20); BPSPJIVDNLKGAJ-UHFFFAOYSA-N |
COCCCNC(=O)c1nc(no1)c2cccc3c2cc[nH]3; CO CCCNC(=O)c1onc(n1)c2cccc3[nH]ccc23; O=C( c1nc(no1)c3c2ccnc2ccc3)NCCCOC |
3-(1H-indol-4-yl)-N-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide |
| 32891 | M1X | 6 | C32 H37 Cl F N7 O2 | InChI=1S/C32H37ClFN7O2/c1 -21(34)31(42)41-17-16-40( 18-23(41)11-13-35)30-25-1 2-15-39(28-10-4-7-22-6-3- 9-26(33)29(22)28)19-27(25 )36-32(37-30)43-20-24-8-5 -14-38(24)2/h3-4,6-7,9-10 ,21,23-24H,5,8,11-12,14-2 0H2,1-2H3/t21-,23-,24-/m0 /s1; BQFJNAAUAQEWHZ-XWGVYQGASA-N |
CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CC CN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F; C[C@@H ](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC [C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl) F; C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC [CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c 56; n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN (Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl; C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC [C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl )c56 |
{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile |
| 32892 | M1Y | 0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 2-2-4(9(15)11-10(12)16)8- 7(14)6(13)5(21-8)3-20-22( 17,18)19/h2,5-8,13-14H,3H 2,1H3,(H,11,15,16)(H2,17, 18,19)/t5-,6+,7-,8+/m1/s1; VORAOZTXNOXTGQ-CWKFCGSDSA-N |
CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@H] (O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1=O )C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH] 2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O) NC1=O; CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(= O)(O)O)O1)=C2; CN1C=C(C(=O)NC1=O)[C@H]2[ C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O |
(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol |
| 32893 | M1Z | 1 | C8 H11 N3 O2 | InChI=1S/C8H11N3O2/c12-7- 5-6(9-8(13)10-7)11-3-1-2- 4-11/h1-5H2,(H,10,12,13); VVOJYMDKNPHWLV-UHFFFAOYSA-N |
C1CCN(C1)C2=NC(=O)NC(=O)C2; O=C1CC(=NC(= O)N1)N2CCCC2 |
6-pyrrolidin-1-yl-5~{H}-pyrimidine-2,4-dione |
| 32894 | M21 ZINC000014722276 |
1 | C14 H26 O | InChI=1S/C14H26O/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15/h2-5,15H,6-14H2,1H3/b 3-2-,5-4+; SDYZTPJTAFFSCK-AWYLAFAOSA-N |
CC=CC=CCCCCCCCCCO; OCCCCCCCCC\C=C\C=C/C; C\C=C/C=C/CCCCCCCCCO |
(10E,12Z)-tetradeca-10,12-dien-1-ol |
| 32895 | M22 CHEMBL402823 DB08154 ZINC000029044989 |
1 | C21 H13 Cl2 N3 O2 | InChI=1S/C21H13Cl2N3O2/c2 2-14-7-13(11-24)8-16(9-14 )28-21-10-15(5-6-18(21)23 )27-12-20-17-3-1-2-4-19(1 7)25-26-20/h1-10H,12H2,(H ,25,26); WHCLIFOVZDANCU-UHFFFAOYSA-N |
N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)c c(Cl)c4; c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c 3)Oc4cc(cc(c4)Cl)C#N)Cl; Clc1cc(Oc2cc(OC c3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N |
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile |
| 32896 | M23 CHEMBL1818124 ZINC000072142444 |
1 | C17 H17 Br N4 O | InChI=1S/C17H17BrN4O/c1-3 -23-15-5-4-10(18)7-12(15) 11-8-14-13(6-9(11)2)16(19 )22-17(20)21-14/h4-8H,3H2 ,1-2H3,(H4,19,20,21,22); YCEDXTDKSNASDG-UHFFFAOYSA-N |
CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C; Br c3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3; CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br |
7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine |
| 32897 | M24 ZINC000038142076 |
1 | C25 H21 F N7 O9 P | InChI=1S/C25H21FN7O9P/c26 -15-7-2-1-6-14(15)23-31-2 1(32-41-23)12-4-3-5-13(8- 12)25(36)42-43(37,38)39-9 -16-18(34)19(35)24(40-16) 33-11-30-17-20(27)28-10-2 9-22(17)33/h1-8,10-11,16, 18-19,24,34-35H,9H2,(H,37 ,38)(H2,27,28,29)/t16-,18 -,19-,24-/m1/s1; XGTSAMZIYGBAIU-VEBYGKHWSA-N |
c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)OP(=O )(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)F; O =P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC (=O)c4cccc(c4)c5nc(on5)c6ccccc6F; c1ccc( c(c1)c2nc(no2)c3cccc(c3)C(=O)O[P@](=O)(O )OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5 ncnc6N)O)O)F; Nc1ncnc2n(cnc12)[CH]3O[CH] (CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6 ccccc6F)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[ C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(c4 )c5noc(n5)c6ccccc6F)[C@@H](O)[C@H]3O |
5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine |
| 32898 | M25 DB08155 ZINC000000188952 |
10 | C10 H14 N2 O3 S | InChI=1S/C10H14N2O3S/c1-8 (13)12-7-6-9-2-4-10(5-3-9 )16(11,14)15/h2-5H,6-7H2, 1H3,(H,12,13)(H2,11,14,15 ); IIMGUEXQORZTID-UHFFFAOYSA-N |
O=S(=O)(c1ccc(cc1)CCNC(=O)C)N; CC(=O)NCC c1ccc(cc1)[S](N)(=O)=O; CC(=O)NCCc1ccc(c c1)S(=O)(=O)N |
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE |
| 32899 | M26 | 1 | C19 H18 Br F N2 O3 | InChI=1S/C19H18BrFN2O3/c1 -26-10-17(11-3-2-4-12(20) 7-11)22-18(24)9-15-14-8-1 3(21)5-6-16(14)23-19(15)2 5/h2-8,15,17H,9-10H2,1H3, (H,22,24)(H,23,25)/t15-,1 7-/m0/s1; HRBNXNLHEPAYDR-RDJZCZTQSA-N |
COC[CH](NC(=O)C[CH]1C(=O)Nc2ccc(F)cc12)c 3cccc(Br)c3; Brc1cccc(c1)C(COC)NC(=O)CC1 c2cc(F)ccc2NC1=O; COCC(c1cccc(c1)Br)NC(= O)CC2c3cc(ccc3NC2=O)F; COC[C@H](NC(=O)C[ C@@H]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3; C OC[C@@H](c1cccc(c1)Br)NC(=O)C[C@H]2c3cc( ccc3NC2=O)F |
N-[(1R)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3S)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide |
| 32900 | M27 | 6 | Mo2 O10 | InChI=1S/2Mo.10O/q;;;;8*- 1; OMHJAEGSJTZMPB-UHFFFAOYSA-N |
[O-][Mo]1(O[Mo](O1)([O-])([O-])([O-])[O- ])([O-])([O-])[O-]; [O-][Mo]1([O-])([O-] )([O-])O[Mo]([O-])([O-])([O-])([O-])O1 |
bis(mu2-oxo)-octaoxo-dimolybdenum (VI); dimolybdate [Mo(VI)2O10]8- |
| 32901 | M28 CHEMBL451332 DB08156 ZINC000004362893 |
4 | C9 H11 N O4 S | InChI=1S/C9H11NO4S/c10-15 (13,14)8-4-1-7(2-5-8)3-6- 9(11)12/h1-2,4-5H,3,6H2,( H,11,12)(H2,10,13,14); JUEONDBIBADVGD-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(CCC(O)=O)cc1; c1cc(ccc 1CCC(=O)O)S(=O)(=O)N; O=S(=O)(c1ccc(cc1) CCC(=O)O)N |
3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID; P-CARBOXYETHYLBENZENESULFONAMIDE |
| 32902 | M29 DB08157 |
4 | C11 H15 N O4 S | InChI=1S/C11H15NO4S/c1-2- 16-11(13)8-5-9-3-6-10(7-4 -9)17(12,14)15/h3-4,6-7H, 2,5,8H2,1H3,(H2,12,14,15); OJBJALUJMRMNIR-UHFFFAOYSA-N |
CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N; CCOC(=O) CCc1ccc(cc1)[S](N)(=O)=O; O=S(=O)(c1ccc( cc1)CCC(=O)OCC)N |
ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE; 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER |
| 32903 | M2A ZINC000106591093 |
1 | C18 H22 N6 O11 P2 | InChI=1S/C18H22N6O11P2/c1 -20-10-5-3-2-4-9(10)18(26 )34-14-13(25)11(6-32-37(3 0,31)35-36(27,28)29)33-17 (14)24-8-23-12-15(19)21-7 -22-16(12)24/h2-5,7-8,11, 13-14,17,20,25H,6H2,1H3,( H,30,31)(H2,19,21,22)(H2, 27,28,29)/t11-,13+,14+,17 +/m0/s1; FYQOZQIQCITNBC-ZCTGUTNYSA-N |
CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[ P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)n cnc34; CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@ @H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(= O)(O)O)O; CNc1ccccc1C(=O)OC2C(C(OC2n3cnc 4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O; CNc1cc ccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34 |
[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
| 32904 | M2B CHEMBL4544218 ZINC000000127913 |
2 | C10 H10 N4 O | InChI=1S/C10H10N4O/c11-9- 8(10(12)15)6-13-14(9)7-4- 2-1-3-5-7/h1-6H,11H2,(H2, 12,15); UBKSUPKIDNXMMC-UHFFFAOYSA-N |
NC(=O)c1cnn(c2ccccc2)c1N; c1ccc(cc1)n2c( c(cn2)C(=O)N)N |
5-Amino-1-Phenylpyrazole-4-Carboxamide |
| 32905 | M2C DB01882 ZINC000005929297 |
1 | C10 H16 N2 O2 S | InChI=1S/C10H16N2O2S/c1-1 5-7-5-8(11)10(13,14)9-4-2 -3-6-12-9/h2-4,6,8,13-14H ,5,7,11H2,1H3/t8-/m0/s1; JPZQHIBHGCCNKS-QMMMGPOBSA-N |
CSCC[C@@H](C(c1ccccn1)(O)O)N; CSCC[C@H]( N)C(O)(O)c1ccccn1; CSCCC(C(c1ccccn1)(O)O )N; OC(O)(c1ncccc1)C(N)CCSC; CSCC[CH](N) C(O)(O)c1ccccn1 |
(2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL |
| 32906 | M2D | 0 | C26 H37 N3 O7 | InChI=1S/C26H37N3O7/c1-15 (2)24-17(4)8-9-22(32)27-1 0-6-7-16(3)11-19(30)12-20 (31)13-23-29-21(14-35-23) 25(33)28-18(5)26(34)36-24 /h6-9,11,14-15,17-20,24,3 0-31H,10,12-13H2,1-5H3,(H ,27,32)(H,28,33)/b7-6-,9- 8+,16-11+/t17-,18-,19-,20 +,24-/m1/s1; SAQNYTQFLPVTNJ-YHZICBGDSA-N |
CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH] (O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2; CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O )NC(C(=O)OC1C(C)C)C)O)O)C; C[C@@H]1/C=C/ C(=O)NC/C=C\C(=C\[C@H](C[C@@H](Cc2nc(co2 )C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)\ C; CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc (C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/ C=C/[C@H]1C)n2 |
Madumycin II |
| 32907 | M2E | 1 | C12 H14 Cl N O2 | InChI=1S/C12H14ClNO2/c13- 10-5-3-9(4-6-10)12(16)14- 7-1-2-11(15)8-14/h3-6,11, 15H,1-2,7-8H2/t11-/m0/s1; ADLNHOSFBJIEBO-NSHDSACASA-N |
O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2; c1cc(cc c1C(=O)N2CCC[C@@H](C2)O)Cl; O[C@H]1CCCN( C1)C(=O)c2ccc(Cl)cc2; c1cc(ccc1C(=O)N2CC CC(C2)O)Cl |
(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone |
| 32908 | M2F DB08158 |
2 | C12 H13 F N2 O9 | InChI=1S/C12H13FN2O9/c13- 9-11(18)10(17)8(4-16)24-1 2(9)23-7-2-1-5(14(19)20)3 -6(7)15(21)22/h1-3,8-12,1 6-18H,4H2/t8-,9+,10-,11-, 12-/m1/s1; UFSBFVZQJZMIOU-IYKVGLELSA-N |
[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c ([N+]([O-])=O)c2; c1cc(c(cc1[N+](=O)[O-] )[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F; c1 cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H] 2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F; O C[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]( [O-])=O)[CH](F)[CH](O)[CH]1O; OC[C@H]1O[ C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])= O)[C@@H](F)[C@@H](O)[C@@H]1O |
2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-mannoside |
| 32909 | M2G | 0 | C12 H18 N5 O8 P | InChI=1S/C12H18N5O8P/c1-1 6(2)12-14-9-6(10(20)15-12 )13-4-17(9)11-8(19)7(18)5 (25-11)3-24-26(21,22)23/h 4-5,7-8,11,18-19H,3H2,1-2 H3,(H,14,15,20)(H2,21,22, 23)/t5-,7-,8-,11-/m1/s1; IWJFVRMOIKWYNZ-IOSLPCCCSA-N |
O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3O)CO P(=O)(O)O; CN(C)C1=Nc2c(ncn2C3C(C(C(O3)C OP(=O)(O)O)O)O)C(=O)N1; CN(C)C1=Nc2c(ncn 2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O) O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2C(=O)N1) [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@ H]3O; CN(C)C1=Nc2n(cnc2C(=O)N1)[CH]3O[CH ](CO[P](O)(O)=O)[CH](O)[CH]3O |
N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE |
| 32910 | M2H ZINC000014982747 |
1 | C7 H8 N2 | InChI=1S/C7H8N2/c1-5-3-6( 2)9-7(5)4-8/h3,9H,1-2H3; CTILJTUXIQXEOW-UHFFFAOYSA-N |
Cc1[nH]c(C#N)c(C)c1; Cc1cc([nH]c1C#N)C | 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile |
| 32911 | M2I | 1 | C17 H12 F3 N5 O | InChI=1S/C17H12F3N5O/c18- 17(19,20)11-5-3-4-10(8-11 )16(26)25-9-13(15-21-23-2 4-22-15)12-6-1-2-7-14(12) 25/h1-8,13H,9H2,(H,21,22, 23,24)/t13-/m1/s1; ANOXZICGUBIZRA-CYBMUJFWSA-N |
FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]n nn3)c4ccccc24; FC(F)(F)c1cccc(c1)C(=O)N1 CC(c2nnn[NH]2)c2ccccc12; c1ccc2c(c1)C(CN 2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4; FC( F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c 4ccccc24; c1ccc2c(c1)[C@@H](CN2C(=O)c3cc cc(c3)C(F)(F)F)c4[nH]nnn4 |
[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone |
| 32912 | M2K CHEMBL338405 ZINC000006529827 |
1 | C8 H10 N2 O2 | InChI=1S/C8H10N2O2/c11-8( 12)7-5-3-1-2-4-6(5)9-10-7 /h1-4H2,(H,9,10)(H,11,12); LWXNHFZBFJMHGU-UHFFFAOYSA-N |
OC(=O)c1[nH]nc2CCCCc12; C1CCc2c(c([nH]n2 )C(=O)O)C1 |
4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid |
| 32913 | M2L | 2 | C7 H16 N2 O2 S | InChI=1S/C7H16N2O2S/c1-9( 2)3-4-12-5-6(8)7(10)11/h6 H,3-5,8H2,1-2H3,(H,10,11) /t6-/m0/s1; XLXDHBGRMHYTIO-LURJTMIESA-N |
CN(C)CCSCC(C(=O)O)N; CN(C)CCSC[C@H](N)C( O)=O; O=C(O)C(N)CSCCN(C)C; CN(C)CCSC[C@@ H](C(=O)O)N; CN(C)CCSC[CH](N)C(O)=O |
(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid |
| 32914 | M2M CHEMBL1234162 DB02935 ZINC000001689760 |
0 | C6 H14 O3 | InChI=1S/C6H14O3/c1-7-3-5 -9-6-4-8-2/h3-6H2,1-2H3; SBZXBUIDTXKZTM-UHFFFAOYSA-N |
COCCOCCOC; O(C)CCOCCOC | 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE |
| 32915 | M2N CHEMBL3318820 ZINC000196693451 |
4 | C18 H15 N5 | InChI=1S/C18H15N5/c19-16- 14-13(11-7-3-1-4-8-11)15( 12-9-5-2-6-10-12)21-17(14 )23-18(20)22-16/h1-10H,(H 5,19,20,21,22,23); ALHDUYCWXQUVGC-UHFFFAOYSA-N |
c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N ; Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4) n1; n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4) N |
5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine |
| 32916 | M2O | 2 | C19 H27 N2 O3 | InChI=1S/C19H26N2O3/c1-12 -8-15(13(2)21(5)19(12)22) 14-9-17(23-6)16(11-20(3)4 )18(10-14)24-7/h8-10H,11H 2,1-7H3/p+1; GQTWFQWDINXZPP-UHFFFAOYSA-O |
CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH +](C)C)OC; COc1cc(cc(OC)c1C[NH+](C)C)C2= C(C)N(C)C(=O)C(=C2)C |
[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium |
| 32917 | M2P CHEMBL258208 DB04733 ZINC000012504484 |
20 | C6 H16 O12 P2 | InChI=1S/C6H16O12P2/c7-3( 1-17-19(11,12)13)5(9)6(10 )4(8)2-18-20(14,15)16/h3- 10H,1-2H2,(H2,11,12,13)(H 2,14,15,16)/t3-,4-,5-,6-/ m1/s1; WOYYTQHMNDWRCW-KVTDHHQDSA-N |
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C @H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(O )O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC(O)C( O)C(O)C(O)COP(=O)(O)O; C([C@H]([C@H]([C@ @H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O) O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH ](O)CO[P](O)(O)=O |
D-MANNITOL-1,6-DIPHOSPHATE; 1,6-DI-O-PHOSPHONO-D-MANNITOL |
| 32918 | M2Q | 2 | C48 H82 O19 | InChI=1S/C48H82O19/c1-21( 9-13-31(45(4,5)61)67-43-4 0(60)37(57)34(54)27(65-43 )20-62-41-38(58)35(55)32( 52)25(18-49)63-41)22-15-1 6-46(6)28-12-10-23-24(48( 28,8)29(51)17-47(22,46)7) 11-14-30(44(23,2)3)66-42- 39(59)36(56)33(53)26(19-5 0)64-42/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; KYVIPFHNYCKOMQ-YDYRNPCOSA-N |
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C( C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC =C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C )O)C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2 O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH ](O)[CH]1O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5C C=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[C H](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C ; C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@ H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[ C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]3 CC[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]7 O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C; C[C@ @H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H] ([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C @@H]([C@@H](O2)CO)O)O)O)O)O)O)[C@@H]3CC[ C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4CC=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 |
(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| 32919 | M2R | 1 | C44 H81 N O8 P | InChI=1S/C44H80NO8P/c1-6- 8-10-12-14-16-18-20-21-22 -23-25-27-29-31-33-35-37- 44(47)53-42(41-52-54(48,4 9)51-39-38-45(3,4)5)40-50 -43(46)36-34-32-30-28-26- 24-19-17-15-13-11-9-7-2/h 14,16,20-21,23,25,29,31,4 2H,6-13,15,17-19,22,24,26 -28,30,32-41H2,1-5H3/p+1/ b16-14-,21-20-,25-23-,31- 29-/t42-/m1/s1; IIZPXYDJLKNOIY-JXPKJXOSSA-O |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC C[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C /C=C\CCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP( =O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC= CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](C O[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC =CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[ C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC C\C=C/C\C=C/C/C=C\C\C=C/CCCCC; C[N+](C)( C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCC) OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate |
| 32920 | M2S ZINC000142824303 |
0 | C7 H15 N O3 S | InChI=1S/C7H15NO3S/c1-7(2 ,4-12(3)11)5(8)6(9)10/h5H ,4,8H2,1-3H3,(H,9,10)/t5- ,12-/m1/s1; MOBZVMLNWJMVLB-DAZVOFDJSA-N |
CC(C)(CS(=O)C)C(C(=O)O)N; C[S@@](=O)CC(C )(C)[C@H](N)C(O)=O; CC(C)(C[S@](=O)C)[C@ @H](C(=O)O)N; C[S](=O)CC(C)(C)[CH](N)C(O )=O; O=S(C)CC(C)(C)C(N)C(=O)O |
3-{[(R)-methylsulfinyl]methyl}-L-valine; 3,3-dimethyl-methionine sulfoxide |
| 32921 | M2T | 7 | C12 H19 N5 O3 S | InChI=1S/C12H19N5O3S/c1-2 1(2)3-6-8(18)9(19)12(20-6 )17-5-16-7-10(13)14-4-15- 11(7)17/h4-6,8-9,12,18-19 ,21H,3H2,1-2H3,(H2,13,14, 15)/t6-,8-,9-,12-/m1/s1; QTJGMLRCRBTBIN-WOUKDFQISA-N |
C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23; CS(C)C[C@@H]1[C@H]([C@H ]([C@@H](O1)n2cnc3c2ncnc3N)O)O; n2c1c(nc nc1n(c2)C3OC(C(O)C3O)CS(C)C)N; C[SH](C)C [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2 3; CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine |
| 32922 | M2U | 2 | C11 H13 N3 O2 S | InChI=1S/C11H13N3O2S/c1-9 -11(17(15,16)12-2)8-13-14 (9)10-6-4-3-5-7-10/h3-8,1 2H,1-2H3; GGFXNMABROEKLJ-UHFFFAOYSA-N |
Cc1c(cnn1c2ccccc2)S(=O)(=O)NC; CN[S](=O) (=O)c1cnn(c1C)c2ccccc2 |
~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide |
| 32923 | M2V CHEMBL4467922 |
1 | C21 H19 Cl N3 O3 P S | InChI=1S/C21H19ClN3O3PS/c 1-13-7-8-15(10-17(13)22)1 8-11-16-20(23-12-24-21(16 )30-18)25-19(29(26,27)28) 9-14-5-3-2-4-6-14/h2-8,10 -12,19H,9H2,1H3,(H,23,24, 25)(H2,26,27,28)/t19-/m1/ s1; FHHLLOYGUMAOOP-LJQANCHMSA-N |
Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4 )[P](O)(O)=O)c3c2; Cc1ccc(cc1Cl)c2cc3c(n cnc3s2)NC(Cc4ccccc4)P(=O)(O)O; Cc1ccc(cc 1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(= O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4 ccccc4)[P](O)(O)=O)c3c2; c3(c2c(sc(c1cc( Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc 4 |
[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| 32924 | M2W ZINC000034114096 |
1 | C14 H25 N3 O7 S | InChI=1S/C14H25N3O7S/c1-7 (24-2)11(14(22)23)17-12(1 9)9(6-25)16-10(18)5-3-4-8 (15)13(20)21/h7-9,11,25H, 3-6,15H2,1-2H3,(H,16,18)( H,17,19)(H,20,21)(H,22,23 )/t7-,8-,9-,11+/m0/s1; LVCFAJQOVSJZGP-FTYOSLGDSA-N |
CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH ](N)C(O)=O)C(O)=O; CC(C(C(=O)O)NC(=O)C(C S)NC(=O)CCCC(C(=O)O)N)OC; C[C@@H]([C@H]( C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C( =O)O)N)OC; O=C(NC(C(=O)O)C(OC)C)C(NC(=O) CCCC(C(=O)O)N)CS; CO[C@@H](C)[C@@H](NC(= O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)= O |
DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE |
| 32925 | M2X | 1 | C15 H16 Br N3 O2 | InChI=1S/C15H16BrN3O2/c1- 9-5-6-18-8-12(9)19-15(20) 14(17)11-7-10(16)3-4-13(1 1)21-2/h3-8,14H,17H2,1-2H 3,(H,19,20)/t14-/m1/s1; YBRJTZIFZNLYKE-CQSZACIVSA-N |
COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C; Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N; O=C(N c1cnccc1C)C(N)c1cc(Br)ccc1OC; COc1ccc(Br )cc1[CH](N)C(=O)Nc2cnccc2C; Cc1ccncc1NC( =O)[C@@H](c2cc(ccc2OC)Br)N |
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide |
| 32926 | M2Y CHEMBL4448870 |
2 | C21 H19 Cl N3 O3 P S | InChI=1S/C21H19ClN3O3PS/c 1-13-7-8-15(10-17(13)22)1 8-11-16-20(23-12-24-21(16 )30-18)25-19(29(26,27)28) 9-14-5-3-2-4-6-14/h2-8,10 -12,19H,9H2,1H3,(H,23,24, 25)(H2,26,27,28)/t19-/m0/ s1; FHHLLOYGUMAOOP-IBGZPJMESA-N |
Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4 )P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H ](Cc4ccccc4)[P](O)(O)=O)c3c2; Cc1ccc(cc1 Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O) (O)O; c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC (Cc4ccccc4)P(O)(O)=O; Cc1ccc(cc1Cl)c2sc3 ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2 |
[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid |
| 32927 | M2Z CHEMBL4517408 |
4 | C25 H29 N3 O3 | InChI=1S/C25H29N3O3/c1-17 -21(18-5-7-20(8-6-18)28-1 1-9-26-10-12-28)15-27-16- 22(17)19-13-23(29-2)25(31 -4)24(14-19)30-3/h5-8,13- 16,26H,9-12H2,1-4H3; RKBYYWVZFBATHQ-UHFFFAOYSA-N |
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N 4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC) c3ccc(cc3)N4CCNCC4 |
1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine |
| 32928 | M30 ZINC000001734295 |
0 | C8 H15 N O2 | InChI=1S/C8H15NO2/c10-8(1 1)6-9-7-4-2-1-3-5-7/h7,9H ,1-6H2,(H,10,11); OQMYZVWIXPPDDE-UHFFFAOYSA-N |
C1CCC(CC1)NCC(=O)O; O=C(O)CNC1CCCCC1; OC (=O)CNC1CCCCC1 |
N-cyclohexylglycine; (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide |
| 32929 | M31 CHEMBL2152426 ZINC000095573097 |
1 | C22 H27 Cl N4 O4 S | InChI=1S/C22H27ClN4O4S/c2 3-19-9-8-17(12-24)18(11-1 9)13-25-22(29)20-7-4-10-2 7(20)21(28)14-26-32(30,31 )15-16-5-2-1-3-6-16/h1-3, 5-6,8-9,11,20,26H,4,7,10, 12-15,24H2,(H,25,29)/t20- /m0/s1; LCIBXVIGRUMDEF-FQEVSTJZSA-N |
NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN [S](=O)(=O)Cc3ccccc3; c1ccc(cc1)CS(=O)(= O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)C l; c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(= O)NCc3cc(ccc3CN)Cl; NCc1ccc(Cl)cc1CNC(=O )[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3; O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O )Cc2ccccc2)CCC3 |
N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| 32930 | M32 CHEMBL2152427 ZINC000095579950 |
1 | C23 H29 Cl N4 O4 S | InChI=1S/C23H29ClN4O4S/c1 -16(27-33(31,32)15-17-6-3 -2-4-7-17)23(30)28-11-5-8 -21(28)22(29)26-14-19-12- 20(24)10-9-18(19)13-25/h2 -4,6-7,9-10,12,16,21,27H, 5,8,11,13-15,25H2,1H3,(H, 26,29)/t16-,21+/m1/s1; MAUGNQAVJWFOOZ-IERDGZPVSA-N |
C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC [C@H]2C(=O)NCc3cc(Cl)ccc3CN; O=C(NCc1cc( Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2 )C)CCC3; CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2 CN)Cl)NS(=O)(=O)Cc3ccccc3; C[C@H](C(=O)N 1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(= O)Cc3ccccc3; C[CH](N[S](=O)(=O)Cc1ccccc1 )C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN |
N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| 32931 | M33 ZINC000016052405 |
2 | C11 H17 N5 O9 P2 | InChI=1S/C11H17N5O9P2/c1- 26(19,20)25-27(21,22)23-2 -5-7(17)8(18)11(24-5)16-4 -15-6-9(12)13-3-14-10(6)1 6/h3-5,7-8,11,17-18H,2H2, 1H3,(H,19,20)(H,21,22)(H2 ,12,13,14)/t5-,7-,8-,11-/ m1/s1; IPSMXNMCXMRRGZ-IOSLPCCCSA-N |
O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N) C(O)C3O)C; CP(=O)(O)OP(=O)(O)OCC1C(C(C(O 1)n2cnc3c2ncnc3N)O)O; C[P@@](O)(=O)O[P@] (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n 2cnc3c(N)ncnc23; C[P@](=O)(O)O[P@@](=O)( O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c 2ncnc3N)O)O; C[P](O)(=O)O[P](O)(=O)OC[CH ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine |
| 32932 | M34 CHEMBL2152429 ZINC000095580483 |
1 | C26 H35 Cl N4 O4 S | InChI=1S/C26H35ClN4O4S/c1 -18(2)13-23(30-36(34,35)1 7-19-7-4-3-5-8-19)26(33)3 1-12-6-9-24(31)25(32)29-1 6-21-14-22(27)11-10-20(21 )15-28/h3-5,7-8,10-11,14, 18,23-24,30H,6,9,12-13,15 -17,28H2,1-2H3,(H,29,32)/ t23-,24+/m1/s1; ZOCNINZHZQAUIH-RPWUZVMVSA-N |
CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)C l)NS(=O)(=O)Cc3ccccc3; CC(C)C[CH](N[S](= O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3 cc(Cl)ccc3CN; CC(C)C[C@H](C(=O)N1CCC[C@H ]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccc cc3; CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1) C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; O =C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O )Cc2ccccc2)CC(C)C)CCC3 |
N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| 32933 | M35 CHEMBL176140 ZINC000001490578 |
2 | C25 H20 F4 N4 O3 S | InChI=1S/C25H20F4N4O3S/c1 -37(35,36)22-8-3-2-7-18(2 2)16-9-10-20(19(26)12-16) 31-24(34)21-13-23(25(27,2 8)29)32-33(21)17-6-4-5-15 (11-17)14-30/h2-13H,14,30 H2,1H3,(H,31,34); ZLUOAFAJSUPHOG-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3 c4cccc(CN)c4)C(F)(F)F)c(F)c2; CS(=O)(=O) c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc c(c4)CN)C(F)(F)F; O=S(=O)(c1ccccc1c2ccc( c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F )F)C |
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide |
| 32934 | M36 CHEMBL4471352 |
2 | C31 H36 O8 | InChI=1S/C31H36O8/c1-18(2 )11-12-20-26-22(17-24(30( 20)36-5)37-15-9-7-6-8-10- 25(32)33)38-23-16-21-19(1 3-14-31(3,4)39-21)28(34)2 7(23)29(26)35/h11,13-14,1 6-17,34H,6-10,12,15H2,1-5 H3,(H,32,33); QHLZYKWHQKCZMD-UHFFFAOYSA-N |
COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C) Oc4cc3Oc2cc1OCCCCCCC(O)=O; CC(=CCc1c2c(c c(c1OC)OCCCCCCC(=O)O)Oc3cc4c(c(c3C2=O)O) C=CC(O4)(C)C)C |
7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid |
| 32935 | M37 CHEMBL151939 |
1 | C24 H19 F4 N5 O3 S | InChI=1S/C24H19F4N5O3S/c2 5-17-11-14(16-6-2-4-8-21( 16)37(30,35)36)9-10-18(17 )31-23(34)20-12-22(24(26, 27)28)32-33(20)19-7-3-1-5 -15(19)13-29/h1-12H,13,29 H2,(H,31,34)(H2,30,35,36); TYPXEIGMGZWOGB-UHFFFAOYSA-N |
c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc 3ccc(cc3F)c4ccccc4S(=O)(=O)N; NCc1ccccc1 n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)( =O)=O)C(F)(F)F; O=S(=O)(N)c1ccccc1c2ccc( c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F )F |
1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide |
| 32936 | M38 CHEMBL343336 DB08159 |
1 | C20 H15 N O4 | InChI=1S/C20H15NO4/c22-16 (23)10-5-11-21-18-13-7-2- 3-8-14(13)19(24)17(18)12- 6-1-4-9-15(12)20(21)25/h1 -4,6-9H,5,10-11H2,(H,22,2 3); AHIJTWCJGCWHMT-UHFFFAOYSA-N |
c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC (=O)O; OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4cc ccc4C3=O; O=C1c4c(C2=C1c3c(C(=O)N2CCCC(= O)O)cccc3)cccc4 |
4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE |
| 32937 | M39 CHEMBL4217738 ZINC000008830013 |
1 | C19 H15 F N4 O S | InChI=1S/C19H15FN4OS/c1-1 2-5-2-3-8-16(12)24-18(25) 15-10-21-23-17(15)22-19(2 4)26-11-13-6-4-7-14(20)9- 13/h2-10H,11H2,1H3,(H,21, 23); SSEVBNPAVKLWFQ-UHFFFAOYSA-N |
Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F )c4; O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F )ccc4; Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc 4cccc(c4)F |
6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| 32938 | M3A | 1 | C16 H13 N7 O | InChI=1S/C16H13N7O/c17-10 -11-6-8-13(9-7-11)19-15-2 1-14(18)23(22-15)16(24)20 -12-4-2-1-3-5-12/h1-9H,(H ,20,24)(H3,18,19,21,22); CYMJSSGSRPDYFG-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N )N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3cccc c3; c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccc cc2)n3 |
5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide |
| 32939 | M3B | 1 | C8 H22 N4 O | InChI=1S/C8H22N4O/c1-13-7 -6-12-8(10)11-5-3-2-4-9/h 8,11-12H,2-7,9-10H2,1H3/t 8-/m0/s1; HBYRDDGQNQMGCZ-QMMMGPOBSA-N |
COCCN[CH](N)NCCCCN; COCCNC(N)NCCCCN; COC CN[C@@H](N)NCCCCN |
(1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine |
| 32940 | M3C DB08160 ZINC000015894748 |
1 | C8 H14 N2 O2 S2 | InChI=1S/C8H14N2O2S2/c1-1 3-4-2-6(9)8(11,12)7-10-3- 5-14-7/h3,5-6,11-12H,2,4, 9H2,1H3/t6-/m0/s1; NPPGNJAWTLSRQG-LURJTMIESA-N |
CSCC[CH](N)C(O)(O)c1sccn1; CSCC[C@@H](C( c1nccs1)(O)O)N; CSCCC(C(c1nccs1)(O)O)N; CSCC[C@H](N)C(O)(O)c1sccn1; OC(O)(c1nccs 1)C(N)CCSC |
(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL |
| 32941 | M3D | 16 | C28 H25 N3 O4 | InChI=1S/C28H25N3O4/c29-1 8-22-15-19(6-8-25(22)32)2 0-5-7-23-24(28(33)30-9-10 -31-11-13-34-14-12-31)16- 21-3-1-2-4-26(21)35-27(23 )17-20/h1-8,15-17,32H,9-1 4H2,(H,30,33); WKDYAACRENBHRU-UHFFFAOYSA-N |
c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C# N)O)C(=O)NCCN5CCOCC5; C2=C(C(=O)NCCN1CCO CC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5 ; Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(= O)NCCN5CCOCC5)c2 |
7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide |
| 32942 | M3E CHEMBL3288032 ZINC000000083106 |
1 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c13-9- 6-8(11-10(14)12-9)7-4-2-1 -3-5-7/h1-6H,(H2,11,12,13 ,14); NCSMAVULYUCSMB-UHFFFAOYSA-N |
c1ccc(cc1)C2=CC(=O)NC(=O)N2; O=C1NC(=O)C =C(N1)c2ccccc2 |
6-phenyl-1~{H}-pyrimidine-2,4-dione |
| 32943 | M3F ZINC000012610356 |
2 | C14 H9 F3 N2 O | InChI=1S/C14H9F3N2O/c1-7- 6-10(14(15,16)17)18-12-11 (7)8-4-2-3-5-9(8)13(20)19 -12/h2-6H,1H3,(H,18,19,20 ); DRKNNRNHSWAINH-UHFFFAOYSA-N |
FC(F)(F)c3nc1c(c2c(C(=O)N1)cccc2)c(c3)C; Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F; C c1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F |
1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one |
| 32944 | M3H CHEMBL274548 ZINC000000154435 |
1 | C9 H10 N2 | InChI=1S/C9H10N2/c1-2-4-8 (5-3-1)9-10-6-7-11-9/h1-5 H,6-7H2,(H,10,11); BKCCAYLNRIRKDJ-UHFFFAOYSA-N |
c1ccc(cc1)C2=NCCN2; C1CN=C(N1)c2ccccc2 | 2-phenyl-4,5-dihydro-1~{H}-imidazole |
| 32945 | M3I CHEMBL3183354 ZINC000016981047 |
5 | C4 H6 N2 O | InChI=1S/C4H6N2O/c1-3-2-4 (5)6-7-3/h2H,1H3,(H2,5,6); FKPXGNGUVSHWQQ-UHFFFAOYSA-N |
Cc1cc(no1)N; Cc1onc(N)c1; n1oc(cc1N)C | 5-methyl-1,2-oxazol-3-amine |
| 32946 | M3J CHEMBL4869271 |
1 | C14 H11 Br N4 | InChI=1S/C14H11BrN4/c15-9 -6-7-12-11(8-9)13(16)19-1 4(18-12)17-10-4-2-1-3-5-1 0/h1-8H,(H3,16,17,18,19); MPGNABXYXOGUGH-UHFFFAOYSA-N |
c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br; Nc1nc( Nc2ccccc2)nc3ccc(Br)cc13; c3cc(Nc2nc1ccc (Br)cc1c(N)n2)ccc3 |
6-bromo-N~2~-phenylquinazoline-2,4-diamine |
| 32947 | M3K CHEMBL2376668 ZINC000095920681 |
1 | C17 H17 F2 I N2 O4 | InChI=1S/C17H17F2IN2O4/c1 8-9-5-14(22-13-2-1-10(20) 7-12(13)19)16(17(21)25)15 (6-9)26-4-3-11(24)8-23/h1 -2,5-7,11,22-24H,3-4,8H2, (H2,21,25)/t11-/m1/s1; HNTGGMMWHHPHAE-LLVKDONJSA-N |
c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO) O)F; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC [CH](O)CO; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F) cc1OCC[C@@H](O)CO; Ic1ccc(c(F)c1)Nc2cc(F )cc(OCCC(O)CO)c2C(=O)N; c1cc(c(cc1I)F)Nc 2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F |
2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide |
| 32948 | M3L CHEMBL1234168 DB03977 ZINC000001529747 |
7 | C9 H21 N2 O2 | InChI=1S/C9H20N2O2/c1-11( 2,3)7-5-4-6-8(10)9(12)13/ h8H,4-7,10H2,1-3H3/p+1/t8 -/m0/s1; MXNRLFUSFKVQSK-QMMMGPOBSA-O |
C[N+](C)(C)CCCC[C@H](N)C(O)=O; C[N+](C)( C)CCCC[C@@H](C(=O)O)N; C[N+](C)(C)CCCCC( C(=O)O)N; C[N+](C)(C)CCCC[CH](N)C(O)=O; O=C(O)C(N)CCCC[N+](C)(C)C |
N-TRIMETHYLLYSINE |
| 32949 | M3M CHEMBL1234169 |
0 | C12 H22 O11 | InChI=1S/C12H22O11/c13-1- 3-5(15)7(17)8(18)12(22-3) 23-10-6(16)4(2-14)21-11(2 0)9(10)19/h3-20H,1-2H2/t3 -,4-,5-,6-,7+,8+,9+,10+,1 1+,12-/m1/s1; QIGJYVCQYDKYDW-LBGGPIGOSA-N |
OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O) O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@ H]1O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O [CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C 1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O )O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O 1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O 2)CO)O)O)O)O)O; O(C1C(O)C(O)OC(CO)C1O)C2 OC(C(O)C(O)C2O)CO |
3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose |
| 32950 | M3N ZINC000034618848 |
2 | C9 H15 N3 O6 | InChI=1S/C9H15N3O6/c13-2- 4-1-12(11-10-4)9-8(17)7(1 6)6(15)5(3-14)18-9/h1,5-9 ,13-17H,2-3H2/t5-,6-,7+,8 +,9+/m1/s1; BHGZOVXPACYZLI-DFTQBPQZSA-N |
c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H]( O2)CO)O)O)O)CO; OC[CH]1O[CH]([CH](O)[CH] (O)[CH]1O)n2cc(CO)nn2; n1nn(cc1CO)C2OC(C (O)C(O)C2O)CO; OC[C@H]1O[C@@H]([C@@H](O) [C@@H](O)[C@@H]1O)n2cc(CO)nn2; c1c(nnn1C 2C(C(C(C(O2)CO)O)O)O)CO |
4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole; 4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole; 4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole; 4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole |
| 32951 | M3O ZINC000263620818 |
0 | C16 H23 N6 O9 P S | InChI=1S/C16H23N6O9PS/c1- 33-3-2-8(21-7-23)16(25)31 -12-9(4-29-32(26,27)28)30 -15(11(12)24)22-6-20-10-1 3(17)18-5-19-14(10)22/h5- 9,11-12,15,24H,2-4H2,1H3, (H,21,23)(H2,17,18,19)(H2 ,26,27,28)/t8-,9+,11+,12+ ,15+/m0/s1; NXOGAYJSSKEKJM-OPYVMVOTSA-N |
CSCC[C@H](NC=O)C(=O)O[C@H]1[C@@H](O)[C@@ H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc2 3; P(OCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)OC( =O)C(CCSC)NC=O)(O)(=O)O; CSCCC(C(=O)OC1C (OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O; CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C @@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O; CSCC[CH](NC=O)C(=O)O[CH]1[CH](O)[CH](O[C H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23 |
3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate) |
| 32952 | M3P | 3 | C7 H8 O4 | InChI=1S/C7H8O4/c1-5(8)3- 2-4-6(9)7(10)11/h2-4,9H,1 H3,(H,10,11)/b3-2+,6-4+; HVZGWILTESYJSP-WJPDYIDTSA-N |
CC(=O)C=CC=C(O)C(O)=O; CC(=O)\C=C\C=C(O) /C(O)=O; CC(=O)C=CC=C(C(=O)O)O; O=C(\C=C \C=C(\O)C(=O)O)C; CC(=O)\C=C\C=C(/C(=O)O )\O |
(2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid |
| 32953 | M3Q CHEMBL4472640 ZINC000039256456 |
5 | C10 H10 N O3 P | InChI=1S/C10H10NO3P/c12-1 5(13,14)7-9-4-1-3-8-5-2-6 -11-10(8)9/h1-6H,7H2,(H2, 12,13,14); JEAIVEQRSHHAIR-UHFFFAOYSA-N |
O[P](O)(=O)Cc1cccc2cccnc12; c1cc2cccnc2c (c1)CP(=O)(O)O; C(c1cccc2cccnc12)P(O)(=O )O |
[(quinolin-8-yl)methyl]phosphonic acid |
| 32954 | M3R ZINC000058639145 |
1 | C7 H17 N4 O4 P | InChI=1S/C7H17N4O4P/c1-16 (14,15)11-5(6(12)13)3-2-4 -10-7(8)9/h5H,2-4H2,1H3,( H,12,13)(H4,8,9,10)(H2,11 ,14,15)/t5-/m0/s1; BJBJPERGZRNAQZ-YFKPBYRVSA-N |
[H]N=C(N)NCCCC(C(=O)O)NP(=O)(C)O; C[P@]( O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O; C[P](O) (=O)N[CH](CCCNC(N)=N)C(O)=O; O=P(O)(NC(C (=O)O)CCCNC(=[N@H])N)C; [H]/N=C(\N)/NCCC [C@@H](C(=O)O)N[P@@](=O)(C)O |
Methyl phosphonated L-Arginine; (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid |
| 32955 | M3S CHEMBL1234172 ZINC000000001221 |
1 | C10 H10 O4 | InChI=1S/C10H10O4/c1-6-4- 3-5-8(10(12)13)9(6)14-7(2 )11/h3-5H,1-2H3,(H,12,13); XRBMKGUDDJPAMH-UHFFFAOYSA-N |
CC(=O)Oc1c(C)cccc1C(O)=O; Cc1cccc(c1OC(= O)C)C(=O)O; O=C(Oc1c(cccc1C)C(=O)O)C |
2-(acetyloxy)-3-methylbenzoic acid |
| 32956 | M3T ZINC000001574314 |
1 | C7 H8 S | InChI=1S/C7H8S/c1-6-3-2-4 -7(8)5-6/h2-5,8H,1H3; WRXOZRLZDJAYDR-UHFFFAOYSA-N |
Cc1cccc(c1)S; Sc1cc(ccc1)C; Cc1cccc(S)c1 | 3-methylbenzenethiol |
| 32957 | M3U | 2 | C14 H15 F2 N5 O3 | InChI=1S/C14H15F2N5O3/c1- 17-12(22)11-3-8(24-14(15) 16)6-21(11)13(23)7-2-9-10 (18-4-7)5-19-20-9/h2,4-5, 8,11,14H,3,6H2,1H3,(H,17, 22)(H,19,20)/t8-,11+/m0/s 1; IIQVNHRKCWVSPV-GZMMTYOYSA-N |
CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cc3c(c[nH ]n3)nc2)OC(F)F; CNC(=O)[C@H]1C[C@@H](CN1 C(=O)c2cnc3c[nH]nc3c2)OC(F)F; CNC(=O)C1C C(CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F; CNC (=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2) OC(F)F |
(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide |
| 32958 | M3V | 0 | C16 H16 N4 O4 | InChI=1S/C16H16N4O4/c1-9( 21)14(18)15-19-12(16(24)2 0(15)8-13(22)23)6-10-2-4- 11(7-17)5-3-10/h2-6,9,14, 21H,8,18H2,1H3,(H,22,23)/ b12-6-/t9-,14+/m1/s1; IPIWCCQKJIIXPN-XPXYSCHSSA-N |
C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(= O)N1CC(O)=O; NC(C2=NC(=[C@H]c1ccc(cc1)C# N)C(N2CC(O)=O)=O)C(O)C; CC(C(C1=NC(=Cc2c cc(cc2)C#N)C(=O)N1CC(=O)O)N)O; C[C@H]([C @@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC( =O)O)N)O; C[C@@H](O)[C@H](N)C1=NC(=C\c2c cc(cc2)C#N)/C(=O)N1CC(O)=O |
{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| 32959 | M3W CHEMBL3098940 ZINC000103235561 |
2 | C16 H14 N2 O | InChI=1S/C16H14N2O/c1-10- 6-8-12(9-7-10)15-17-14-11 (2)4-3-5-13(14)16(19)18-1 5/h3-9H,1-2H3,(H,17,18,19 ); VKQCBCMAFAIWOE-UHFFFAOYSA-N |
Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C; Cc1cc c(cc1)C2=Nc3c(C)cccc3C(=O)N2 |
8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE |
| 32960 | M3X | 0 | C15 H27 N5 O9 P | InChI=1S/C15H26N5O9P/c16- 8(14(23)24)3-1-2-5-18-15- 19-10(17)4-6-20(15)13-12( 22)11(21)9(29-13)7-28-30( 25,26)27/h4,6,8-9,11-13,2 1-22H,1-3,5,7,16H2,(H5,17 ,18,19,23,24,25,26,27)/p+ 1/t8-,9+,11+,12+,13+/m0/s 1; HXUVGGWPASIJQK-IINAIABHSA-O |
c1c[n+](c(nc1N)NCCCCC(C(=O)O)N)C2C(C(C(O 2)COP(=O)(O)O)O)O; N[CH](CCCCNc1nc(N)cc[ n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH] 2O)C(O)=O; N[C@@H](CCCCNc1nc(N)cc[n+]1[C @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H] 2O)C(O)=O; c1c[n+](c(nc1N)NCCCC[C@@H](C( =O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP( =O)(O)O)O)O |
(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid; lysidine 5'-monophosphate |
| 32961 | M3Y CHEMBL4475907 |
1 | C15 H15 N7 O3 S | InChI=1S/C15H15N7O3S/c16- 13-20-14(18-11-6-8-12(9-7 -11)26(17,24)25)21-22(13) 15(23)19-10-4-2-1-3-5-10/ h1-9H,(H,19,23)(H2,17,24, 25)(H3,16,18,20,21); ZQFUBCAVNORBSG-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(= O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O )nn1C(=O)Nc3ccccc3; c3c(ccc(Nc2nc(N)n(C( Nc1ccccc1)=O)n2)c3)S(N)(=O)=O |
5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide |
| 32962 | M3Z | 1 | C13 H15 N3 O2 | InChI=1S/C13H15N3O2/c1-16 (8-10-5-3-2-4-6-10)9-11-7 -12(17)15-13(18)14-11/h2- 6H,7-9H2,1H3,(H,15,17,18); RNBXCVLIBKJIGQ-UHFFFAOYSA-N |
CN(Cc1ccccc1)CC2=NC(=O)NC(=O)C2; CN(CC1= NC(=O)NC(=O)C1)Cc2ccccc2 |
6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione |
| 32963 | M40 | 3 | C24 H35 N3 O8 S | InChI=1S/C24H35N3O8S/c28- 21-18(11-12-25-21)14-20(2 3(30)36(32,33)34)26-22(29 )19(13-16-7-3-1-4-8-16)27 -24(31)35-15-17-9-5-2-6-1 0-17/h2,5-6,9-10,16,18-20 ,23,30H,1,3-4,7-8,11-15H2 ,(H,25,28)(H,26,29)(H,27, 31)(H,32,33,34)/t18-,19?, 20?,23?/m0/s1; JRFNCWJMGHZHFL-VJWVULDSSA-N |
OC([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCC C2)NC(=O)OCc3ccccc3)[S](O)(=O)=O; OC([C@ H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2 )NC(=O)OCc3ccccc3)[S](O)(=O)=O; c1ccc(cc 1)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O )C(O)S(=O)(=O)O; c1ccc(cc1)COC(=O)NC(CC2 CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O) S(=O)(=O)O; O=C(OCc1ccccc1)NC(C(=O)NC(CC 2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3 |
(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 32964 | M41 CHEMBL2152428 ZINC000095579462 |
1 | C25 H33 Cl N4 O4 S | InChI=1S/C25H33ClN4O4S/c1 -17(2)23(29-35(33,34)16-1 8-7-4-3-5-8-18)25(32)30-1 2-6-9-22(30)24(31)28-15-2 0-13-21(26)11-10-19(20)14 -27/h3-5,7-8,10-11,13,17, 22-23,29H,6,9,12,14-16,27 H2,1-2H3,(H,28,31)/t22-,2 3+/m0/s1; PWCVAVZHMMVMMM-XZOQPEGZSA-N |
CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c cc2CN)Cl)NS(=O)(=O)Cc3ccccc3; O=C(NCc1cc (Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc 2)C(C)C)CCC3; CC(C)[CH](N[S](=O)(=O)Cc1c cccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3 CN; CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C( =O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; CC( C)C(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS (=O)(=O)Cc3ccccc3 |
N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| 32965 | M42 CHEMBL482693 ZINC000045483732 |
3 | C11 H9 N O3 | InChI=1S/C11H9NO3/c1-6-4- 9(13)12-10-7(6)2-3-8-11(1 0)15-5-14-8/h2-4H,5H2,1H3 ,(H,12,13); XCKXJOHJSMHNFE-UHFFFAOYSA-N |
O=C1C=C(c3c(N1)c2OCOc2cc3)C; CC1=CC(=O)N c2c1ccc3c2OCO3; CC1=CC(=O)Nc2c3OCOc3ccc1 2 |
6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one |
| 32966 | M43 | 11 | C43 H53 N6 Ni O13 S | InChI=1S/C43H54N6O13S.Ni/ c1-41(16-30(44)50)22(5-8- 33(54)55)27-15-43-42(2,17 -31(51)49-43)23(6-9-34(56 )57)26(48-43)13-24-19(11- 35(58)59)18(4-7-32(52)53) 38(46-24)37-39-21(10-28(6 3-3)40(37)62)20(12-36(60) 61)25(47-39)14-29(41)45-2 7;/h13,18-23,25,27-28H,4- 12,14-17H2,1-3H3,(H9,44,4 6,47,48,49,50,51,52,53,54 ,55,56,57,58,59,60,61,62) ;/q;+2/p-1/t18-,19-,20-,2 1-,22+,23+,25+,27-,28-,41 -,42-,43-;/m0./s1; UOYNURPVGLQPFO-AEEVBHTRSA-M |
CS[C@H]1C[C@H]2[C@H](CC(O)=O)[C@H]3CC4=N 5|[Ni+]|67|N3=C2C(=C8[C@@H](CCC(O)=O)[C@ H](CC(O)=O)C(=CC9=N|6[C@@]%10(C[C@H]5[C@ @H](CCC(O)=O)[C@]4(C)CC(N)=O)NC(=O)C[C@@ ]%10(C)[C@@H]9CCC(O)=O)[N@]78)C1=O; C[C@ @]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[ N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C( =C9C1=[N]7[C@H](C5)[C@H]([C@@H]1C[C@@H]( C9=O)SC)CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC (=O)O)(C)CC(=O)N)CCC(=O)O; CS[CH]1C[CH]2 [CH](CC(O)=O)[CH]3CC4=N5|[Ni+]|67|N3=C2C (=C8[CH](CCC(O)=O)[CH](CC(O)=O)C(=CC9=N| 6[C]%10(C[CH]5[CH](CCC(O)=O)[C]4(C)CC(N) =O)NC(=O)C[C]%10(C)[CH]9CCC(O)=O)[N]78)C 1=O; CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67 [N]3=C(C2CCC(=O)O)C=C8N6C(=C9C1=[N]7C(C5 )C(C1CC(C9=O)SC)CC(=O)O)C(C8CC(=O)O)CCC( =O)O)(C)CC(=O)N)CCC(=O)O; O=C(O)CC%10c1n 6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC (=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC (=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O) O |
(17[2]S)-17[2]-methylthio-coenzyme F43 |
| 32967 | M44 ZINC000058639146 |
5 | C6 H17 N2 O2 P | InChI=1S/C6H17N2O2P/c1-5( 2)7-11(9,10)8-6(3)4/h5-6H ,1-4H3,(H3,7,8,9,10); CAMCMEOOLQEXTO-UHFFFAOYSA-N |
CC(C)NP(=O)(NC(C)C)O; CC(C)N[P](O)(=O)NC (C)C |
N,N'-bis(1-methylethyl)phosphorodiamidic acid |
| 32968 | M45 | 1 | C6 H11 N5 | InChI=1S/C6H11N5/c1-2-5(7 -3-1)10-6-8-4-9-11-6/h4-5 ,7H,1-3H2,(H2,8,9,10,11)/ t5-/m0/s1; WNMXGGSUOUEZIK-YFKPBYRVSA-N |
c1nc([nH]n1)N[C@H]2CCCN2; C1CN[CH](C1)Nc 2[nH]ncn2; C1CN[C@H](C1)Nc2[nH]ncn2; c1n c([nH]n1)NC2CCCN2 |
~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine |
| 32969 | M46 CHEMBL3139616 ZINC000098209148 |
3 | C20 H22 F N3 | InChI=1S/C20H22FN3/c21-18 -5-1-3-15(13-18)4-2-11-23 -12-10-16-6-7-17-8-9-20(2 2)24-19(17)14-16/h1,3,5-9 ,13-14,23H,2,4,10-12H2,(H 2,22,24); ZCQVAHWJMSLTRU-UHFFFAOYSA-N |
Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1; c1cc (cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N; Fc1ccc c(c1)CCCNCCc2cc3nc(ccc3cc2)N |
7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine |
| 32970 | M48 CHEMBL3139679 ZINC000098209149 |
8 | C19 H20 F N3 | InChI=1S/C19H20FN3/c20-17 -3-1-2-14(12-17)8-10-22-1 1-9-15-4-5-16-6-7-19(21)2 3-18(16)13-15/h1-7,12-13, 22H,8-11H2,(H2,21,23); UAVGQDSBRIPETE-UHFFFAOYSA-N |
Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1; c1cc( cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N; Fc1cccc( c1)CCNCCc2cc3nc(ccc3cc2)N |
7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine |
| 32971 | M49 ZINC000101597988 |
4 | C14 H17 N3 O3 | InChI=1S/C14H17N3O3/c1-8( 18)15-6-5-11-12-7-10(16-9 (2)19)3-4-13(12)17-14(11) 20/h3-4,7,11H,5-6H2,1-2H3 ,(H,15,18)(H,16,19)(H,17, 20)/t11-/m1/s1; AFKNIIZCTCAFIO-LLVKDONJSA-N |
O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C; CC( =O)NCCC1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)NC C[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12; CC(=O)N CC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)N CC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12 |
N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide |
| 32972 | M4A CHEMBL595536 ZINC000000157475 |
1 | C10 H10 N2 | InChI=1S/C10H10N2/c1-7-6- 9(11)8-4-2-3-5-10(8)12-7/ h2-6H,1H3,(H2,11,12); COCFIBRMFPWUDW-UHFFFAOYSA-N |
Cc1cc(c2ccccc2n1)N; Cc1cc(N)c2ccccc2n1; n1c(cc(c2ccccc12)N)C |
2-methylquinolin-4-amine |
| 32973 | M4B | 2 | C11 H9 N3 O3 | InChI=1S/C11H9N3O3/c1-7-1 0(14(16)17)9(13-11(15)12- 7)8-5-3-2-4-6-8/h2-6H,1H3 ,(H,12,13,15); BMHIIRNFKJMVNM-UHFFFAOYSA-N |
CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]; CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O |
6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one |
| 32974 | M4C | 0 | C11 H18 N3 O8 P | InChI=1S/C11H18N3O8P/c1-1 2-7-3-4-14(11(16)13-7)10- 9(20-2)8(15)6(22-10)5-21- 23(17,18)19/h3-4,6,8-10,1 5H,5H2,1-2H3,(H,12,13,16) (H2,17,18,19)/t6-,8-,9-,1 0-/m1/s1; GPJNLASIBKTFTM-PEBGCTIMSA-N |
O=P(O)(O)OCC2OC(N1C(=O)N=C(NC)C=C1)C(OC) C2O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[ P](O)(O)=O)[C@@H](O)[C@H]2OC; CNC1=NC(=O )N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O) [CH]2OC; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO P(=O)(O)O)O)OC; CNC1=NC(=O)N(C=C1)[C@H]2 [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC |
N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate) |
| 32975 | M4D CHEMBL3622853 ZINC000473113366 |
8 | C18 H27 N3 | InChI=1S/C18H27N3/c1-2-3- 4-9-15-13-16-14(8-5-6-12- 19)10-7-11-17(16)21-18(15 )20/h7,10-11,13H,2-6,8-9, 12,19H2,1H3,(H2,20,21); GHXJTPWIBLPAON-UHFFFAOYSA-N |
CCCCCc1cc2c(CCCCN)cccc2nc1N; CCCCCc1cc2c (cccc2nc1N)CCCCN |
5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine |
| 32976 | M4E CHEMBL5597730 ZINC000012235230 |
2 | C9 H9 N3 O | InChI=1S/C9H9N3O/c1-10-9( 13)8-6-4-2-3-5-7(6)11-12- 8/h2-5H,1H3,(H,10,13)(H,1 1,12); WZVBKCJHULLMHK-UHFFFAOYSA-N |
CNC(=O)c1n[nH]c2ccccc12; CNC(=O)c1c2cccc c2[nH]n1 |
~{N}-methyl-2~{H}-indazole-3-carboxamide |
| 32977 | M4F CHEMBL316498 ZINC000000120453 |
2 | C8 H5 F3 O3 | InChI=1S/C8H5F3O3/c9-8(10 ,11)14-6-3-1-5(2-4-6)7(12 )13/h1-4H,(H,12,13); RATSANVPHHXDCT-UHFFFAOYSA-N |
c1cc(ccc1C(=O)O)OC(F)(F)F; OC(=O)c1ccc(O C(F)(F)F)cc1; FC(F)(F)Oc1ccc(cc1)C(=O)O |
4-(trifluoromethoxy)benzoic acid |
| 32978 | M4G CHEMBL4476380 |
1 | C17 H17 N7 O6 S | InChI=1S/C17H17N7O6S/c18- 15-22-16(20-10-3-7-13(8-4 -10)31(19,28)29)23-24(15) 17(27)21-11-1-5-12(6-2-11 )30-9-14(25)26/h1-8H,9H2, (H,21,27)(H,25,26)(H2,19, 28,29)(H3,18,20,22,23); QQXWNIAQCDPFCH-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O )(=O)N)N)OCC(=O)O; O(c3ccc(NC(n1nc(nc1N) Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O; Nc 1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3c cc(OCC(O)=O)cc3 |
[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
| 32979 | M4H CHEMBL3944613 |
4 | C19 H19 N3 O4 | InChI=1S/C19H19N3O4/c23-1 5-11-21(10-14(16(15)24)18 (25)26)12-19(6-1-2-7-19)2 2-9-5-13-4-3-8-20-17(13)2 2/h3-5,8-11,23H,1-2,6-7,1 2H2,(H,25,26); OTPKNUJKFUZRDR-UHFFFAOYSA-N |
c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C 4)O)C(=O)O; OC(=O)C1=CN(CC2(CCCC2)n3ccc4 cccnc34)C=C(O)C1=O |
5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid |
| 32980 | M4I CHEMBL5209143 |
1 | C11 H14 N4 O | InChI=1S/C11H14N4O/c1-6(2 )10-9-7(11(16)12-3)4-13-5 -8(9)14-15-10/h4-6H,1-3H3 ,(H,12,16)(H,14,15); GEGYOOMXCGLHBJ-UHFFFAOYSA-N |
CC(C)c1c2c(cncc2[nH]n1)C(=O)NC; CNC(=O)c 1cncc2[nH]nc(C(C)C)c12 |
~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide |
| 32981 | M4J CHEMBL1650595 ZINC000003960083 |
1 | C26 H19 F3 N4 O | InChI=1S/C26H19F3N4O/c27- 26(28,29)24-14-23(33(32-2 4)20-10-8-19(9-11-20)31-2 5(34)15-30)18-7-12-22-17( 13-18)6-5-16-3-1-2-4-21(1 6)22/h1-14H,15,30H2,(H,31 ,34); YULUCECVQOCQFQ-UHFFFAOYSA-N |
NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5cc ccc45)c3)C(F)(F)F; c5cc4c3c(cc(c2n(c1ccc (NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5 ; c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc( cc5)NC(=O)CN)C(F)(F)F |
N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide |
| 32982 | M4K | 2 | C15 H17 N3 O2 | InChI=1S/C15H17N3O2/c19-1 4-8-12(16-15(20)17-14)10- 18(13-6-7-13)9-11-4-2-1-3 -5-11/h1-5,13H,6-10H2,(H, 17,19,20); DKPZCWNOVJTLGU-UHFFFAOYSA-N |
c1ccc(cc1)CN(CC2=NC(=O)NC(=O)C2)C3CC3; O =C1CC(=NC(=O)N1)CN(Cc2ccccc2)C3CC3 |
6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione |
| 32983 | M4L | 1 | C14 H13 Br N2 O3 | InChI=1S/C14H13BrN2O3/c1- 20-12-5-6-16-8-11(12)17-1 4(19)13(18)9-3-2-4-10(15) 7-9/h2-8,13,18H,1H3,(H,17 ,19)/t13-/m0/s1; SXIRQVINYJTTGB-ZDUSSCGKSA-N |
COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2; C Oc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O; COc 1ccncc1NC(=O)C(c2cccc(c2)Br)O; O=C(Nc1cn ccc1OC)C(O)c1cccc(Br)c1; COc1ccncc1NC(=O )[CH](O)c2cccc(Br)c2 |
(2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide |
| 32984 | M4M CHEMBL2163818 ZINC000020530820 |
2 | C20 H15 N3 O7 S2 | InChI=1S/C20H15N3O7S2/c21 -18-15(32(28,29)30)9-14(2 3-10-5-7-11(8-6-10)31(22, 26)27)16-17(18)20(25)13-4 -2-1-3-12(13)19(16)24/h1- 9,23H,21H2,(H2,22,26,27)( H,28,29,30); RRARWTAYDLOASH-UHFFFAOYSA-N |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)( =O)O)Nc4ccc(cc4)S(=O)(=O)N; O=S(=O)(N)c1 ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4) S(=O)(=O)O)N; Nc1c2C(=O)c3ccccc3C(=O)c2c (Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O |
1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid; 1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid |
| 32985 | M4N CHEMBL1995916 ZINC000016957908 |
2 | C11 H11 N3 O | InChI=1S/C11H11N3O/c1-12- 11(15)10-7-9(13-14-10)8-5 -3-2-4-6-8/h2-7H,1H3,(H,1 2,15)(H,13,14); JNPCKQOIIRKYRO-UHFFFAOYSA-N |
CNC(=O)c1cc(n[nH]1)c2ccccc2; CNC(=O)c1[n H]nc(c1)c2ccccc2 |
~{N}-methyl-3-phenyl-1~{H}-pyrazole-5-carboxamide |
| 32986 | M4O | 1 | C49 H80 N5 O32 P | InChI=1S/C49H80N5O32P/c1- 16(2)9-8-10-17(3)11-12-74 -23(42(68)69)15-76-87(72, 73)86-47-37(38(85-48(52)7 0)49(7,71)39(84-47)41(51) 67)83-44-25(54-20(6)57)28 (60)35(22(79-44)14-75-45- 32(64)29(61)26(58)21(13-5 5)78-45)81-43-24(53-19(5) 56)27(59)34(18(4)77-43)80 -46-33(65)30(62)31(63)36( 82-46)40(50)66/h9,11,18,2 1-39,43-47,55,58-65,71H,8 ,10,12-15H2,1-7H3,(H2,50, 66)(H2,51,67)(H2,52,70)(H ,53,56)(H,54,57)(H,68,69) (H,72,73)/b17-11-/t18-,21 -,22-,23-,24-,25-,26-,27- ,28-,29+,30+,31-,32-,33-, 34-,35-,36+,37-,38-,39-,4 3+,44+,45-,46-,47-,49+/m1 /s1; RAPYBPXXZJZLIC-LMVGRRJQSA-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)NC(=O)C )O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3O[P@@] (=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CCC=C(C )C)C(=O)N)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C @H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)N )O)O)O; O=C(O)C(OC/C=C(/C)CC\C=C(/C)C)CO P(=O)(O)OC5OC(C(=O)N)C(O)(C)C(OC(=O)N)C5 OC4OC(COC1OC(C(O)C(O)C1O)CO)C(OC3OC(C)C( OC2OC(C(=O)N)C(O)C(O)C2O)C(O)C3NC(=O)C)C (O)C4NC(=O)C; C[C@H]1O[C@@H](O[C@H]2[C@H ](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@ H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[ C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@ H]4OC(N)=O)O[P](O)(=O)OC[C@@H](OC\C=C(C) /CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O )[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O) [C@H]5O)C(N)=O; CC1C(C(C(C(O1)OC2C(OC(C( C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(= O)O)OCC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O) N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C (C(C(C(O5)C(=O)N)O)O)O; C[CH]1O[CH](O[CH ]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]3 O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH] (O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P] (O)(=O)OC[CH](OCC=C(C)CCC=C(C)C)C(O)=O)[ CH](NC(C)=O)[CH](O)[CH]1O[CH]5O[CH]([CH] (O)[CH](O)[CH]5O)C(N)=O |
(2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid; Neryl Moenomycin A |
| 32987 | M4P CHEMBL4539227 |
1 | C18 H15 N7 O4 | InChI=1S/C18H15N7O4/c19-9 -11-1-3-12(4-2-11)21-17-2 3-16(20)25(24-17)18(28)22 -13-5-7-14(8-6-13)29-10-1 5(26)27/h1-8H,10H2,(H,22, 28)(H,26,27)(H3,20,21,23, 24); TWAPQXNNCFSTFQ-UHFFFAOYSA-N |
c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3) OCC(=O)O)N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O )Nc3ccc(OCC(O)=O)cc3; OC(COc1ccc(cc1)NC( n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O |
[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid |
| 32988 | M4Q | 2 | C11 H13 N3 O2 S | InChI=1S/C11H13N3O2S/c1-1 4(5-8-2-3-17-7-8)6-9-4-10 (15)13-11(16)12-9/h2-3,7H ,4-6H2,1H3,(H,13,15,16); MSXKBXFEBNYDJX-UHFFFAOYSA-N |
CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2; CN(CC1=N C(=O)NC(=O)C1)Cc2cscc2 |
6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione |
| 32989 | M4R CHEMBL4084387 |
20 | C22 H24 N4 O | InChI=1S/C22H24N4O/c1-14- 6-22(24)26-21-11-16(4-5-2 0(14)21)13-27-19-9-17(7-1 5(2)25-3)8-18(10-19)12-23 /h4-6,8-11,15,25H,7,13H2, 1-3H3,(H2,24,26)/t15-/m1/ s1; PUGNZMCPLRURSU-OAHLLOKOSA-N |
Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C) NC)N; CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)n c3c2)cc(c1)C#N; Cc1cc(nc2c1ccc(c2)COc3cc (cc(c3)C#N)C[C@@H](C)NC)N; CN[CH](C)Cc1c c(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N; N#Cc 1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3 )C |
3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile |
| 32990 | M4S CHEMBL176402 ZINC000000270975 |
4 | C7 H9 N O3 S | InChI=1S/C7H9NO3S/c1-11-6 -2-4-7(5-3-6)12(8,9)10/h2 -5H,1H3,(H2,8,9,10); MSFQEZBRFPAFEX-UHFFFAOYSA-N |
COc1ccc(cc1)S(=O)(=O)N; COc1ccc(cc1)[S]( N)(=O)=O |
4-methoxybenzenesulfonamide |
| 32991 | M4T CHEMBL12056 ZINC000000152540 |
3 | C7 H8 N2 O | InChI=1S/C7H8N2O/c1-6(10) 9-7-3-2-4-8-5-7/h2-5H,1H3 ,(H,9,10); JVYIBLHBCPSTKF-UHFFFAOYSA-N |
CC(=O)Nc1cccnc1 | ~{N}-pyridin-3-ylethanamide |
| 32992 | M4U CHEMBL5202831 |
1 | C28 H28 F3 N5 O3 | InChI=1S/C28H28F3N5O3/c1- 17-32-6-8-35(17)14-19-11- 23(25-16-34(2)33-26(25)28 (29,30)31)22-5-7-36(27(37 )24(22)12-19)15-18-9-20(3 8-3)13-21(10-18)39-4/h6,8 -13,16H,5,7,14-15H2,1-4H3; IJUGJEQXAKUEAB-UHFFFAOYSA-N |
COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)n c5C(F)(F)F)C2=O)cc(OC)c1; FC(F)(F)c1nn(C )cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc (OC)c3)CCc12; Cc1nccn1Cc2cc(c3c(c2)C(=O) N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F )C |
(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one |
| 32993 | M4V CHEMBL3318815 ZINC000222801304 |
4 | C18 H13 Br N4 O | InChI=1S/C18H13BrN4O/c19- 12-8-6-11(7-9-12)15-13(10 -4-2-1-3-5-10)14-16(21-15 )22-18(20)23-17(14)24/h1- 9H,(H4,20,21,22,23,24); QRTLRDCVNXIKGA-UHFFFAOYSA-N |
c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(N C3=O)N; Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c 3ccccc3)cc4; NC1=Nc2[nH]c(c3ccc(Br)cc3)c (c4ccccc4)c2C(=O)N1 |
2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one |
| 32994 | M4X CHEMBL5169536 |
1 | C10 H8 N4 O | InChI=1S/C10H8N4O/c1-12-1 0(15)8-6-13-14-3-2-7(5-11 )4-9(8)14/h2-4,6H,1H3,(H, 12,15); RRLLSCMBISBGGI-UHFFFAOYSA-N |
CNC(=O)c1cnn2c1cc(cc2)C#N; CNC(=O)c1cnn2 ccc(cc12)C#N |
5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide |
| 32995 | M4Y CHEMBL388727 ZINC000004492886 |
2 | C15 H20 O3 | InChI=1S/C15H20O3/c1-9-5- 4-8-15(3)13(18-15)12-11(7 -6-9)10(2)14(16)17-12/h5, 11-13H,2,4,6-8H2,1,3H3/b9 -5+/t11-,12-,13+,15+/m0/s 1; KTEXNACQROZXEV-PVLRGYAZSA-N |
CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C; C /C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](C C1)C(=C)C(=O)O3)C; C1(=C)\C(=O)OC2C3C(C) (CCC=C(C)CCC12)O3; CC1=CCC[C]2(C)O[CH]2[ CH]3OC(=O)C(=C)[CH]3CC1; C\C1=C/CC[C@@]2 (C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 |
parthenolide; (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one |
| 32996 | M4Z ZINC000095921247 |
1 | C24 H36 N6 O3 | InChI=1S/C24H36N6O3/c1-2- 27-20(31)15-28-21(17-6-4- 3-5-7-17)24(33)30-13-12-1 9(30)23(32)29-14-16-8-10- 18(11-9-16)22(25)26/h8-11 ,17,19,21,28H,2-7,12-15H2 ,1H3,(H3,25,26)(H,27,31)( H,29,32)/t19-,21+/m0/s1; HLAUGXKHYADQDF-PZJWPPBQSA-N |
CCNC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C( =O)NCc3ccc(cc3)C(N)=N; CCNC(=O)CNC(C1CCC CC1)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)NCC)\N; CCNC(=O )CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NC c3ccc(cc3)C(N)=N; O=C(NCc1ccc(C(=[N@H])N )cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3 |
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide |
| 32997 | M50 | 1 | C13 H12 Cl N3 O | InChI=1S/C13H12ClN3O/c1-9 -7-15-16-8-12(9)17-13(18) 6-10-3-2-4-11(14)5-10/h2- 5,7-8H,6H2,1H3,(H,15,17,1 8); VUGOQWLHGHMVIW-UHFFFAOYSA-N |
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl; Cc1cnncc1N C(=O)Cc2cccc(Cl)c2; Cc1cnncc1NC(=O)Cc1cc cc(Cl)c1 |
2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)acetamide |
| 32998 | M51 CHEMBL2147777 DB11950 ZINC000036520254 |
2 | C22 H30 N6 O S | InChI=1S/C22H30N6OS/c1-17 -13-21(28(24-17)18-5-3-2- 4-6-18)26-9-7-25(8-10-26) 19-14-20(23-15-19)22(29)2 7-11-12-30-16-27/h2-6,13, 19-20,23H,7-12,14-16H2,1H 3/t19-,20-/m0/s1; WGRQANOPCQRCME-PMACEKPBSA-N |
O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2 )C)CC4)C5; Cc1cc(n(n1)c2ccccc2)N3CCN(CC3 )C4CC(NC4)C(=O)N5CCSC5; Cc1cc(n(n1)c2ccc cc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CC SC5; Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O )N4CCSC4)n(n1)c5ccccc5; Cc1cc(N2CCN(CC2) [C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5c cccc5 |
{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone; Teneligliptin |
| 32999 | M52 CHEMBL3978318 ZINC000020484256 |
8 | C15 H17 Br N4 O4 S | InChI=1S/C15H17BrN4O4S/c1 -20(25(22,23)13-7-10(16)8 -18-15(13)17)9-14(21)19-1 1-3-5-12(24-2)6-4-11/h3-8 H,9H2,1-2H3,(H2,17,18)(H, 19,21); HMNYMNWOUAJOIH-UHFFFAOYSA-N |
CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc 2N)Br; C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)( =O)c2cc(cnc2N)Br; COc1ccc(NC(=O)CN(C)[S] (=O)(=O)c2cc(Br)cnc2N)cc1; O=S(=O)(c1cc( Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C |
N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide |
| 33000 | M53 | 1 | C23 H22 F3 N7 O4 | InChI=1S/C23H22F3N7O4/c1- 21(2,3)37-20(36)28-22(18( 35)27-19-29-31-32-30-19)1 2-33(16-10-5-4-9-15(16)22 )17(34)13-7-6-8-14(11-13) 23(24,25)26/h4-11H,12H2,1 -3H3,(H,28,36)(H2,27,29,3 0,31,32,35)/t22-/m0/s1; RFHIEPXMXRQDKW-QFIPXVFZSA-N |
CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C( F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4; CC(C) (C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F )F)c3ccccc13)C(=O)Nc4[nH]nnn4; O=C(Nc1nn n[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc (c2)C(F)(F)F)c2ccccc21; CC(C)(C)OC(=O)N[ C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F) F)C(=O)Nc4[nH]nnn4; CC(C)(C)OC(=O)NC1(CN (c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O) Nc4[nH]nnn4 |
tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate |