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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 40401 | S2P CHEMBL429594 |
3 | C5 H7 N3 O3 S | InChI=1S/C5H7N3O3S/c6-2(5 (10)11)1-3-4(9)8-12-7-3/h 2H,1,6H2,(H,8,9)(H,10,11) /t2-/m0/s1; SEVVPWOEIHLQGH-REOHCLBHSA-N |
N[C@@H](Cc1nsnc1O)C(O)=O; O=C(O)C(N)Cc1n snc1O; C(c1c(nsn1)O)[C@@H](C(=O)O)N; N[C H](Cc1nsnc1O)C(O)=O; C(c1c(nsn1)O)C(C(=O )O)N |
(2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid |
| 40402 | S2Q ZINC000012800040 |
2 | C18 H20 N4 O4 S | InChI=1S/C18H20N4O4S/c1-1 0(2)16-15-8-13(9-20-18(15 )26-22-16)17(23)21-11(3)1 2-5-4-6-14(7-12)27(19,24) 25/h4-11H,1-3H3,(H,21,23) (H2,19,24,25)/t11-/m1/s1; HRWBSXDFUWMVHN-LLVKDONJSA-N |
CC(C)c1c2cc(cnc2on1)C(=O)NC(C)c3cccc(c3) S(=O)(=O)N; C[C@H](c1cccc(c1)S(=O)(=O)N) NC(=O)c2cc3c(noc3nc2)C(C)C; CC(C)c1noc2n cc(cc12)C(=O)N[C@H](C)c3cccc(c3)[S](N)(= O)=O; CC(C)c1noc2ncc(cc12)C(=O)N[CH](C)c 3cccc(c3)[S](N)(=O)=O |
3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide |
| 40403 | S2R | 1 | C21 H20 N2 O4 | InChI=1S/C21H20N2O4/c24-1 9(12-5-6-12)22-15-9-7-13( 8-10-15)20(25)23-18-16-4- 2-1-3-14(16)11-17(18)21(2 6)27/h1-4,7-10,12,17-18H, 5-6,11H2,(H,22,24)(H,23,2 5)(H,26,27)/t17-,18+/m1/s 1; YTJWUPQJUKAHJM-MSOLQXFVSA-N |
c1ccc2c(c1)C[C@H]([C@H]2NC(=O)c3ccc(cc3) NC(=O)C4CC4)C(=O)O; OC(=O)[CH]1Cc2ccccc2 [CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3; OC(=O) [C@@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O )C4CC4)cc3; c1ccc2c(c1)CC(C2NC(=O)c3ccc( cc3)NC(=O)C4CC4)C(=O)O; O=C(Nc1ccc(cc1)C (=O)NC1c2ccccc2CC1C(=O)O)C1CC1 |
(1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| 40404 | S2S ZINC000000571755 |
2 | C8 H10 N2 O3 S | InChI=1S/C8H10N2O3S/c1-14 (12,13)10-7-4-2-6(3-5-7)8 (9)11/h2-5,10H,1H3,(H2,9, 11); DVCWUTSWCVQZSC-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccc(cc1)C(N)=O; CS(=O)(=O )Nc1ccc(cc1)C(=O)N |
4-(methylsulfonylamino)benzamide |
| 40405 | S2T ZINC000033979015 |
4 | C10 H9 Cl O4 | InChI=1S/C10H9ClO4/c1-6(1 2)15-9(10(13)14)7-4-2-3-5 -8(7)11/h2-5,9H,1H3,(H,13 ,14)/t9-/m0/s1; KCSVPDYDUYOIJU-VIFPVBQESA-N |
CC(=O)OC(c1ccccc1Cl)C(=O)O; CC(=O)O[C@@H ](c1ccccc1Cl)C(=O)O; CC(=O)O[C@H](C(O)=O )c1ccccc1Cl; Clc1ccccc1C(OC(=O)C)C(=O)O; CC(=O)O[CH](C(O)=O)c1ccccc1Cl |
(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid |
| 40406 | S2U | 1 | C22 H23 N3 O3 S | InChI=1S/C22H23N3O3S/c1-2 2(2,28-18-9-7-17(27-3)8-1 0-18)21(26)25-16-6-4-5-14 (11-16)15-12-19(20(23)24) 29-13-15/h4-13H,1-3H3,(H3 ,23,24)(H,25,26); ZQLNPUVERWATSL-UHFFFAOYSA-N |
COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3 )C(N)=N)cc1; CC(C)(C(=O)Nc1cccc(c1)c2cc( sc2)C(=N)N)Oc3ccc(cc3)OC; [H]/N=C(\c1cc( cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC )/N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide |
| 40407 | S2V CHEMBL37159 ZINC000000110644 |
1 | C13 H16 F N O2 | InChI=1S/C13H16FNO2/c1-15 -7-5-12(6-8-15)17-13(16)1 0-3-2-4-11(14)9-10/h2-4,9 ,12H,5-8H2,1H3; ZFURYJWOGQNUPY-UHFFFAOYSA-N |
CN1CCC(CC1)OC(=O)c2cccc(F)c2; CN1CCC(CC1 )OC(=O)c2cccc(c2)F |
(1-methylpiperidin-4-yl) 3-fluoranylbenzoate |
| 40408 | S2W CHEMBL5084055 |
1 | C18 H17 F3 N4 | InChI=1S/C18H17F3N4/c1-10 (12-7-13(18(19,20)21)9-14 (22)8-12)23-17-15-5-3-4-6 -16(15)24-11(2)25-17/h3-1 0H,22H2,1-2H3,(H,23,24,25 )/t10-/m1/s1; CVDHTLSRRHNJAW-SNVBAGLBSA-N |
Cc1nc2ccccc2c(n1)N[C@H](C)c3cc(cc(c3)N)C (F)(F)F; Cc1nc2ccccc2c(n1)NC(C)c3cc(cc(c 3)N)C(F)(F)F; C[C@@H](Nc1nc(C)nc2ccccc12 )c3cc(N)cc(c3)C(F)(F)F; C[CH](Nc1nc(C)nc 2ccccc12)c3cc(N)cc(c3)C(F)(F)F |
~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine |
| 40409 | S2X CHEMBL3774598 ZINC000263620680 |
2 | C14 H12 N2 O4 | InChI=1S/C14H12N2O4/c1-8( 17)16-10-2-3-13(18)11(7-1 0)12-6-9(14(19)20)4-5-15- 12/h2-7,18H,1H3,(H,16,17) (H,19,20); KWHVUGFDWSYWJF-UHFFFAOYSA-N |
CC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O; CC (=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O |
2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid |
| 40410 | S2Y ZINC000000575186 |
3 | C14 H14 F N O | InChI=1S/C14H14FNO/c1-17- 14-8-6-13(7-9-14)16-10-11 -2-4-12(15)5-3-11/h2-9,16 H,10H2,1H3; QHNUQKUZGHGTCA-UHFFFAOYSA-N |
COc1ccc(cc1)NCc2ccc(cc2)F; COc1ccc(NCc2c cc(F)cc2)cc1 |
~{N}-[(4-fluorophenyl)methyl]-4-methoxy-aniline |
| 40411 | S2Z CHEMBL5087955 |
2 | C19 H21 N3 O2 | InChI=1S/C19H21N3O2/c1-12 (14-8-6-5-7-9-14)20-19-15 -10-17(23-3)18(24-4)11-16 (15)21-13(2)22-19/h5-12H, 1-4H3,(H,20,21,22)/t12-/m 1/s1; SQSDNOVLVOTMJE-GFCCVEGCSA-N |
Cc1nc2cc(c(cc2c(n1)NC(C)c3ccccc3)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3ccccc3)c2cc1OC ; Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccccc3)O C)OC; COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2 cc1OC |
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine |
| 40412 | S30 CHEMBL1213116 ZINC000051768789 |
1 | C25 H21 N7 O2 | InChI=1S/C25H21N7O2/c1-15 -7-3-4-11-19(15)32-20(29- 17-9-5-8-16(2)21(17)25(32 )34)13-31-24-22(23(26)27- 14-28-24)18(30-31)10-6-12 -33/h3-5,7-9,11,14,33H,12 -13H2,1-2H3,(H2,26,27,28); GJBJSDBBRWPDBE-UHFFFAOYSA-N |
Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c( n4)C#CCO)c(ncn5)N; Cc1ccccc1N2C(=Nc3cccc (C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45; O=C2 N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO )c4c(ncnc45)N |
2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one |
| 40413 | S31 | 1 | C27 H39 Cu N9 O3 S | InChI=1S/C27H38N6O2S.Cu.H N3.H2O/c34-25(11-2-1-10-2 4-26-23(20-36-24)31-27(35 )32-26)30-16-7-17-33(18-1 2-21-8-3-5-14-28-21)19-13 -22-9-4-6-15-29-22;;1-3-2 ;/h3-6,8-9,14-15,23-24,26 H,1-2,7,10-13,16-20H2,(H, 30,34)(H2,31,32,35);;1H;1 H2/q;+2;-1;/p-1/t23-,24-, 26-;;;/m0.../s1; PEDLMSAQKQLGPS-RGZPRUOZSA-M |
C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC =C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCCC5C6C (CS5)NC(=O)N6; O.[Cu]N=[N+]=[NH-].O=C(CC CC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3cc ccn3)CCc4ccccn4; O.[Cu]N=[N+]=[NH-].O=C( CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN (CCc3ccccn3)CCc4ccccn4; C1C[N]2(CCC3=CC= CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH- ])[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS 5)NC(=O)N6 |
[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper |
| 40414 | S32 | 1 | C27 H38 Cu N6 O3 S | InChI=1S/C27H38N6O2S.Cu.H 2O/c34-25(11-2-1-10-24-26 -23(20-36-24)31-27(35)32- 26)30-16-7-17-33(18-12-21 -8-3-5-14-28-21)19-13-22- 9-4-6-15-29-22;;/h3-6,8-9 ,14-15,23-24,26H,1-2,7,10 -13,16-20H2,(H,30,34)(H2, 31,32,35);;1H2/q;+1;/p-1/ t23-,24-,26-;;/m0../s1; PNZAMFOPABFOOE-KNJZPGARSA-M |
C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC =C4)[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]1 2)NCCCN(CCc3ccccn3)CCc4ccccn4; C1C[N]2(C CC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[O])C CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O )N6; O=C1NC2CSC(C2N1)CCCCC(NCCCN45CCc3cc ccn3[Cu]4(n6c(CC5)cccc6)O)=O; O.[Cu].O=C (CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC N(CCc3ccccn3)CCc4ccccn4 |
[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydroxy)copper |
| 40415 | S33 ZINC000098209386 |
1 | C32 H34 Cl2 N6 O6 S | InChI=1S/C32H34Cl2N6O6S/c 1-46-29-11-10-25(14-26(29 )34)47(44,45)39-27(15-30( 41)37-18-21-6-4-20(16-35) 5-7-21)32(43)40-12-2-3-28 (40)31(42)38-19-23-13-24( 33)9-8-22(23)17-36/h4-11, 13-14,27-28,39H,2-3,12,15 ,17-19,36H2,1H3,(H,37,41) (H,38,42)/t27-,28-/m0/s1; MSHHPYQVXLZTQG-NSOVKSMOSA-N |
COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc( cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)C l; COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O) NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc 4cc(ccc4CN)Cl; COc1ccc(cc1Cl)[S](=O)(=O) N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC [C@H]3C(=O)NCc4cc(Cl)ccc4CN; O=C(NCc1cc( Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC) c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4; COc1 ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc (cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)c cc4CN |
(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide |
| 40416 | S34 ZINC000000372245 |
2 | C9 H9 N3 O | InChI=1S/C9H9N3O/c10-4-1- 9(13)12-7-8-2-5-11-6-3-8/ h2-3,5-6H,1,7H2,(H,12,13); ACPRFCGKSGKRCH-UHFFFAOYSA-N |
c1cnccc1CNC(=O)CC#N; O=C(CC#N)NCc1ccncc1 | 2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide |
| 40417 | S35 CHEMBL2171392 ZINC000095554844 |
2 | C26 H30 F N3 O5 | InChI=1S/C26H30FN3O5/c1-1 6-9-5-6-10-17(16)19(14-24 (32)33)28-25(34)20-13-23( 35-15-22(31)26(2,3)4)30(2 9-20)21-12-8-7-11-18(21)2 7/h5-13,19,22,31H,14-15H2 ,1-4H3,(H,28,34)(H,32,33) /t19-,22-/m0/s1; PUJVTKSRQZHCAT-UGKGYDQZSA-N |
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c 3ccccc3F)OC[C@@H](C(C)(C)C)O; Cc1ccccc1C (CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C (C)(C)C)O; Cc1ccccc1[C@H](CC(O)=O)NC(=O) c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F; Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH]( O)C(C)(C)C)n(n2)c3ccccc3F; O=C(O)CC(c1cc ccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C )(C)C)c3 |
(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid |
| 40418 | S36 ZINC000043132782 |
2 | C19 H21 N O3 | InChI=1S/C19H21NO3/c1-12( 2)15-9-16(18(22)10-17(15) 21)19(23)20-8-7-13-5-3-4- 6-14(13)11-20/h3-6,9-10,1 2,21-22H,7-8,11H2,1-2H3; ZBQGGHXOKIRSAH-UHFFFAOYSA-N |
CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2; O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3 ; CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2 |
3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone |
| 40419 | S37 ZINC000096927911 |
2 | C12 H20 N O9 P | InChI=1S/C12H20NO9P/c1-7( 14)13-9(12(19)20)4-5-23(2 1,22)6-8(11(17)18)2-3-10( 15)16/h8-9H,2-6H2,1H3,(H, 13,14)(H,15,16)(H,17,18)( H,19,20)(H,21,22)/t8-,9+/ m1/s1; PTZXXIYPZPFQTH-BDAKNGLRSA-N |
CC(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C( =O)O; CC(=O)N[C@@H](CCP(=O)(C[C@@H](CCC( =O)O)C(=O)O)O)C(=O)O; CC(=O)N[CH](CC[P]( O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O; CC(= O)N[C@@H](CC[P](O)(=O)C[C@@H](CCC(O)=O)C (O)=O)C(O)=O |
(2~{S})-2-[[[(3~{S})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid |
| 40420 | S38 CHEMBL1615212 |
2 | C17 H14 N2 O | InChI=1S/C17H14N2O/c18-11 -12-6-8-14(9-7-12)17(20)1 9-16-10-15(16)13-4-2-1-3- 5-13/h1-9,15-16H,10H2,(H, 19,20)/t15-,16+/m1/s1; RPFFDFASGIBGIP-CVEARBPZSA-N |
O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N; c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N; O=C( N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N; O =C(NC2CC2c1ccccc1)c3ccc(C#N)cc3; c1ccc(c c1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N |
4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide |
| 40421 | S39 | 2 | C28 H22 Cl N5 O2 S | InChI=1S/C28H22ClN5O2S/c2 9-19-6-5-18-13-34(15-27(3 5)32-20-7-8-26-24(10-20)3 1-16-37-26)14-23(22(18)9- 19)28(36)33-25-12-30-11-1 7-3-1-2-4-21(17)25/h1-12, 16,23H,13-15H2,(H,32,35)( H,33,36)/t23-/m1/s1; QLTJDOSMDPTNNG-HSZRJFAPSA-N |
Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34) c2c1)CC(=O)Nc5ccc6scnc6c5; Clc1ccc2CN(CC (C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc2n csc2cc1; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN (Cc4c3cc(cc4)Cl)CC(=O)Nc5ccc6c(c5)ncs6; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C l)CC(=O)Nc5ccc6c(c5)ncs6; Clc1ccc2CN(C[C H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)Nc5cc c6scnc6c5 |
(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40422 | S3A | 8 | C12 H21 N O12 P2 | InChI=1S/C12H21NO12P2/c1- 7(14)13-9(12(19)20)4-5-26 (21,25-27(22,23)24)6-8(11 (17)18)2-3-10(15)16/h8-9H ,2-6H2,1H3,(H,13,14)(H,15 ,16)(H,17,18)(H,19,20)(H2 ,22,23,24)/t8-,9-,26+/m1/ s1; GAWJDXYZTLOFMC-UXDGFGRTSA-N |
CC(=O)N[CH](CC[P](=O)(C[CH](CCC(O)=O)C(O )=O)O[P](O)(O)=O)C(O)=O; CC(=O)NC(CCP(=O )(CC(CCC(=O)O)C(=O)O)OP(=O)(O)O)C(=O)O; CC(=O)N[C@H](CC[P@@](=O)(C[C@@H](CCC(O)= O)C(O)=O)O[P](O)(O)=O)C(O)=O; CC(=O)N[C@ H](CC[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)O P(=O)(O)O)C(=O)O |
(2~{S})-2-[[[(3~{R})-3-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-phosphonooxy-phosphoryl]methyl]pentanedioic acid |
| 40423 | S3B ZINC000058638932 |
1 | C11 H12 O4 | InChI=1S/C11H12O4/c1-3-9( 12)15-10-7(2)5-4-6-8(10)1 1(13)14/h4-6H,3H2,1-2H3,( H,13,14); NFOCQVCAZPKUKW-UHFFFAOYSA-N |
CCC(=O)Oc1c(cccc1C(=O)O)C; CCC(=O)Oc1c(C )cccc1C(O)=O; O=C(Oc1c(cccc1C)C(=O)O)CC |
3-methyl-2-(propanoyloxy)benzoic acid |
| 40424 | S3C CHEMBL3792857 ZINC000214000735 |
8 | C9 H5 Cl3 O2 S | InChI=1S/C9H5Cl3O2S/c10-5 -1-2-6(11)8(12)4(5)3-7(15 )9(13)14/h1-3,15H,(H,13,1 4)/b7-3-; ZCOCHUAGSBNGCP-CLTKARDFSA-N |
c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl; OC(=O) C(S)=Cc1c(Cl)ccc(Cl)c1Cl; OC(=O)\C(S)=C\ c1c(Cl)ccc(Cl)c1Cl; c1cc(c(c(c1Cl)/C=C(/ C(=O)O)\S)Cl)Cl; Clc1c(\C=C(/S)C(=O)O)c( Cl)ccc1Cl |
(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid |
| 40425 | S3E | 1 | C12 H14 N4 O3 | InChI=1S/C12H14N4O3/c17-1 0(18)5-8-6-16(3-4-19-8)12 -9-1-2-13-11(9)14-7-15-12 /h1-2,7-8H,3-6H2,(H,17,18 )(H,13,14,15)/t8-/m0/s1; PRFABXNJKOXNTN-QMMMGPOBSA-N |
OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23; c 1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; O=C( O)CC1CN(CCO1)c1ncnc2[NH]ccc12; c1c[nH]c2 c1c(ncn2)N3CCO[C@H](C3)CC(=O)O; OC(=O)C[ CH]1CN(CCO1)c2ncnc3[nH]ccc23 |
[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid |
| 40426 | S3F | 4 | Fe4 O S3 | InChI=1S/4Fe.H2O.3S/h;;;; 1H2;;;/q;;;+1;;;;/p-1; ROWMPBKAWWBNCP-UHFFFAOYSA-M |
[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]; O|[Fe] |1S|2[Fe]S[Fe]|2S|1[Fe] |
oxidized [Fe4-S3] cluster |
| 40427 | S3G ZINC000095920996 |
4 | C21 H24 N2 O5 | InChI=1S/C21H24N2O5/c1-13 (2)9-14(11-23-20(24)15-5- 7-22-8-6-15)10-16-3-4-17- 19(28-12-27-17)18(16)21(2 5)26/h3-8,13-14H,9-12H2,1 -2H3,(H,23,24)(H,25,26)/t 14-/m0/s1; MNUFCQCGIBAEIV-AWEZNQCLSA-N |
CC(C)C[CH](CNC(=O)c1ccncc1)Cc2ccc3OCOc3c 2C(O)=O; CC(C)C[C@H](CNC(=O)c1ccncc1)Cc2 ccc3OCOc3c2C(O)=O; O=C(O)c1c(ccc2OCOc12) CC(CC(C)C)CNC(=O)c3ccncc3; CC(C)CC(Cc1cc c2c(c1C(=O)O)OCO2)CNC(=O)c3ccncc3; CC(C) C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3 ccncc3 |
5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid |
| 40428 | S3H CHEMBL1235793 |
10 | H2 S3 | InChI=1S/H2S3/c1-3-2/h1-2 H; KBMBVTRWEAAZEY-UHFFFAOYSA-N |
SSS | trisulfane |
| 40429 | S3I | 1 | C23 H23 N3 O3 S | InChI=1S/C23H23N3O3S/c1-1 4(27)15-7-9-19(10-8-15)29 -23(2,3)22(28)26-18-6-4-5 -16(11-18)17-12-20(21(24) 25)30-13-17/h4-13H,1-3H3, (H3,24,25)(H,26,28); FIJPVTLSUVVZPW-UHFFFAOYSA-N |
CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2) c3cc(sc3)C(=N)N; CC(=O)c1ccc(OC(C)(C)C(= O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1; [H]/N= C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3cc c(cc3)C(=O)C)/N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-2-methyl-propanamide |
| 40430 | S3J CHEMBL3464675 ZINC000000808022 |
1 | C13 H17 N O2 | InChI=1S/C13H17NO2/c15-13 (16)10-14-8-6-12(7-9-14)1 1-4-2-1-3-5-11/h1-5,12H,6 -10H2,(H,15,16); OAMRZYKCPQKDBJ-UHFFFAOYSA-N |
c1ccc(cc1)C2CCN(CC2)CC(=O)O; OC(=O)CN1CC C(CC1)c2ccccc2 |
2-(4-phenylpiperidin-1-yl)ethanoic acid |
| 40431 | S3M ZINC000012370323 |
1 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-13- 11(7-10(8-14)12-13)9-5-3- 2-4-6-9/h2-7,14H,8H2,1H3; ZMDMCKKOZJKHKG-UHFFFAOYSA-N |
Cn1nc(CO)cc1c2ccccc2; Cn1c(cc(n1)CO)c2cc ccc2 |
(1-methyl-5-phenyl-pyrazol-3-yl)methanol |
| 40432 | S3N ZINC000584905677 |
1 | C20 H16 F3 N3 O2 | InChI=1S/C20H16F3N3O2/c21 -20(22,23)13-4-1-11(2-5-1 3)18(27)16-9-24-8-15(16)1 2-3-6-14-17(7-12)25-10-26 -19(14)28/h1-7,10,15-16,2 4H,8-9H2,(H,25,26,28)/t15 -,16+/m1/s1; XZRRVVLAMWXVRY-CVEARBPZSA-N |
c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O )C(F)(F)F; FC(F)(F)c1ccc(cc1)C(=O)[CH]2C NC[CH]2c3ccc4C(=O)NC=Nc4c3; FC(F)(F)c1cc c(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC =Nc4c3; c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3 ccc4c(c3)N=CNC4=O)C(F)(F)F |
7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
| 40433 | S3O CHEMBL4436749 |
1 | C18 H21 N3 O | InChI=1S/C18H21N3O/c1-11- 6-4-7-14(12(11)2)18-15-8- 5-9-19-16(15)10-17(21-18) 20-13(3)22/h4,6-7,10,19H, 5,8-9H2,1-3H3,(H,20,21,22 ); HKZLJFYLGVHCCO-UHFFFAOYSA-N |
Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3; C 2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C; CC (=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C |
N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide |
| 40434 | S3P CHEMBL95193 DB04328 ZINC000003870237 |
47 | C7 H11 O8 P | InChI=1S/C7H11O8P/c8-4-1- 3(7(10)11)2-5(6(4)9)15-16 (12,13)14/h2,4-6,8-9H,1H2 ,(H,10,11)(H2,12,13,14)/t 4-,5-,6+/m1/s1; QYOJSKGCWNAKGW-PBXRRBTRSA-N |
C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O; C1[C@ H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O )O; O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@ H]1O)C(O)=O; O[CH]1CC(=C[CH](O[P](O)(O)= O)[CH]1O)C(O)=O; O=C(O)C1=CC(OP(=O)(O)O) C(O)C(O)C1 |
SHIKIMATE-3-PHOSPHATE |
| 40435 | S3Q CHEMBL5084571 |
2 | C20 H20 F3 N3 O2 | InChI=1S/C20H20F3N3O2/c1- 11(13-6-5-7-14(8-13)20(21 ,22)23)24-19-15-9-17(27-3 )18(28-4)10-16(15)25-12(2 )26-19/h5-11H,1-4H3,(H,24 ,25,26)/t11-/m1/s1; UWEJNKMEGIGAGY-LLVKDONJSA-N |
Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)C(F)(F )F)OC)OC; COc1cc2nc(C)nc(N[CH](C)c3cccc( c3)C(F)(F)F)c2cc1OC; COc1cc2nc(C)nc(N[C@ H](C)c3cccc(c3)C(F)(F)F)c2cc1OC; Cc1nc2c c(c(cc2c(n1)N[C@H](C)c3cccc(c3)C(F)(F)F) OC)OC |
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine |
| 40436 | S3R | 1 | C11 H14 Cl N7 | InChI=1S/C11H14ClN7/c1-6- 17-18-9(19(6)7-2-3-7)5-15 -11-10(13)14-4-8(12)16-11 /h4,7H,2-3,5H2,1H3,(H2,13 ,14)(H,15,16); DOFJBAVHDFWANZ-UHFFFAOYSA-N |
Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N; Cc1nnc (CNc2nc(Cl)cnc2N)n1C3CC3; Nc1ncc(Cl)nc1N Cc1nnc(C)n1C1CC1 |
5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine |
| 40437 | S3S ZINC000000157105 |
2 | C9 H11 N O2 | InChI=1S/C9H11NO2/c1-2-12 -9(11)7-8-3-5-10-6-4-8/h3 -6H,2,7H2,1H3; QVLJLWHOILVHJJ-UHFFFAOYSA-N |
CCOC(=O)Cc1ccncc1 | ethyl 2-pyridin-4-ylethanoate |
| 40438 | S3T CHEMBL5087341 |
2 | C19 H22 N4 O2 | InChI=1S/C19H22N4O2/c1-11 (13-6-5-7-14(20)8-13)21-1 9-15-9-17(24-3)18(25-4)10 -16(15)22-12(2)23-19/h5-1 1H,20H2,1-4H3,(H,21,22,23 )/t11-/m1/s1; MNDALSIIIRYSTC-LLVKDONJSA-N |
Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)N) OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3cccc(N) c3)c2cc1OC; Cc1nc2cc(c(cc2c(n1)NC(C)c3cc cc(c3)N)OC)OC; COc1cc2nc(C)nc(N[CH](C)c3 cccc(N)c3)c2cc1OC |
~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine |
| 40439 | S3U | 1 | C24 H25 N3 O2 S | InChI=1S/C24H25N3O2S/c25- 22(26)21-15-18(16-30-21)1 7-8-7-9-19(14-17)27-23(28 )24(12-5-2-6-13-24)29-20- 10-3-1-4-11-20/h1,3-4,7-1 1,14-16H,2,5-6,12-13H2,(H 3,25,26)(H,27,28); GDAOXESZCCHQMR-UHFFFAOYSA-N |
NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc 4ccccc4)c2; [H]/N=C(\c1cc(cs1)c2cccc(c2) NC(=O)C3(CCCCC3)Oc4ccccc4)/N; c1ccc(cc1) OC2(CCCCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N )N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-carboxamide |
| 40440 | S3V CHEMBL1203 DB16884 ZINC000000158593 |
4 | C6 H5 N O2 | InChI=1S/C6H5NO2/c8-6(9)5 -1-3-7-4-2-5/h1-4H,(H,8,9 ); TWBYWOBDOCUKOW-UHFFFAOYSA-N |
c1cnccc1C(=O)O; OC(=O)c1ccncc1 | pyridine-4-carboxylic acid |
| 40441 | S3W | 4 | C20 H33 N5 O12 | InChI=1S/C20H33N5O12/c1-3 5-20-18(34)16(32)13(29)9( 37-20)6-25-5-8(23-24-25)4 -21-11(27)2-3-12(28)22-19 -17(33)15(31)14(30)10(7-2 6)36-19/h5,9-10,13-20,26, 29-34H,2-4,6-7H2,1H3,(H,2 1,27)(H,22,28)/t9-,10+,13 -,14+,15+,16+,17-,18-,19- ,20+/m1/s1; ZVODTTTYSJJUKY-SRYZRXLVSA-N |
n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O )cn(n2)CC3C(O)C(C(C(OC)O3)O)O; CO[CH]1O[ CH](Cn2cc(CNC(=O)CCC(=O)N[CH]3O[CH](CO)[ CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[C H]1O; CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O )N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H ]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O; CO[C@@ H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn 2)CNC(=O)CCC(=O)N[C@H]3[C@@H]([C@H]([C@H ]([C@H](O3)CO)O)O)O)O)O)O; COC1C(C(C(C(O 1)Cn2cc(nn2)CNC(=O)CCC(=O)NC3C(C(C(C(O3) CO)O)O)O)O)O)O |
N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide |
| 40442 | S3X | 2 | C29 H26 Cl N5 O4 | InChI=1S/C29H26ClN5O4/c1- 18(19-7-10-23(11-8-19)35( 38)39)32-28(36)17-34-15-2 1-6-9-22(30)12-25(21)26(1 6-34)29(37)33-27-14-31-13 -20-4-2-3-5-24(20)27/h2-1 4,18,26H,15-17H2,1H3,(H,3 2,36)(H,33,37)/t18-,26+/m 0/s1; NSMAAPODQLIULZ-HFJWLAOPSA-N |
CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3cc c(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl; [O-][ N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl) cc2C(C1)C(=O)Nc1cncc2ccccc21; C[C@@H](c1 ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3 [C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl; C[CH] (NC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4c c(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O; C[C@ H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23 )c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O |
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40443 | S3Y | 1 | C9 H12 Cl N3 O | InChI=1S/C9H12ClN3O/c10-7 -1-3-9(4-2-7)13-5-8(6-14) 11-12-13/h1-4,8,11-12,14H ,5-6H2; JIARGTWLSPJECI-UHFFFAOYSA-N |
c1cc(ccc1N2C[C@@H](NN2)CO)Cl; OC[C@H]1CN (NN1)c2ccc(Cl)cc2; c1cc(ccc1N2CC(NN2)CO) Cl; C(O)C1NNN(C1)c2ccc(cc2)Cl; OC[CH]1CN (NN1)c2ccc(Cl)cc2 |
[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol |
| 40444 | S3Z CHEMBL5088924 |
2 | C20 H21 F3 N4 O2 | InChI=1S/C20H21F3N4O2/c1- 10(12-5-13(20(21,22)23)7- 14(24)6-12)25-19-15-8-17( 28-3)18(29-4)9-16(15)26-1 1(2)27-19/h5-10H,24H2,1-4 H3,(H,25,26,27)/t10-/m1/s 1; UCSYKUAZQWUWGJ-SNVBAGLBSA-N |
Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F )(F)F)OC)OC; COc1cc2nc(C)nc(N[C@H](C)c3c c(N)cc(c3)C(F)(F)F)c2cc1OC; COc1cc2nc(C) nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC ; Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3 )N)C(F)(F)F)OC)OC |
~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine |
| 40445 | S40 CHEMBL5169832 |
3 | C23 H23 N3 O3 S | InChI=1S/C23H23N3O3S/c1-1 6-4-5-20(23(27)25-15-17-3 -2-12-24-14-17)13-22(16)2 6-30(28,29)21-10-8-19(9-1 1-21)18-6-7-18/h2-5,8-14, 18,26H,6-7,15H2,1H3,(H,25 ,27); OERUFYZMSORITQ-UHFFFAOYSA-N |
Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O )NCc4cccnc4; Cc1ccc(cc1N[S](=O)(=O)c2ccc (cc2)C3CC3)C(=O)NCc4cccnc4 |
3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide |
| 40446 | S41 CHEMBL2165615 DB15009 ZINC000068246554 |
2 | C22 H20 N6 O4 | InChI=1S/C22H20N6O4/c1-12 -8-24-19(11-23-12)27-21(2 9)14-6-17-16(5-13(2)31-17 )18(7-14)32-15-9-25-20(26 -10-15)22(30)28(3)4/h5-11 H,1-4H3,(H,24,27,29); MASKQITXHVYVFL-UHFFFAOYSA-N |
CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O) Nc4cnc(C)cn4)cn1; O=C(N(C)C)c4ncc(Oc2cc( cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4; Cc1c c2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O) Nc4cnc(cn4)C |
N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide |
| 40447 | S42 ZINC000098209387 |
2 | C23 H29 N5 | InChI=1S/C23H29N5/c1-15-8 -20(27-22(25)10-15)7-6-17 -4-3-5-18(12-17)19(14-24) 13-21-9-16(2)11-23(26)28- 21/h3-5,8-12,19H,6-7,13-1 4,24H2,1-2H3,(H2,25,27)(H 2,26,28)/t19-/m0/s1; ZFHITWHLDPDYFG-IBGZPJMESA-N |
Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C) cc(N)n3)c1; n1c(N)cc(cc1CCc2cccc(c2)C(Cc 3nc(N)cc(c3)C)CN)C; Cc1cc(N)nc(CCc2cccc( c2)[CH](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc( c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN; C c1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc (n3)N)C)CN |
6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine |
| 40448 | S43 CHEMBL4514021 |
2 | C28 H45 N3 O5 | InChI=1S/C28H45N3O5/c1-21 (2)26-27(34)29-17-13-8-6- 4-3-5-7-9-14-18-36-28(35) 30-23(24(32)20-25(33)31-2 6)19-22-15-11-10-12-16-22 /h10-12,15-16,21,23-24,26 ,32H,3-9,13-14,17-20H2,1- 2H3,(H,29,34)(H,30,35)(H, 31,33)/t23-,24-,26-/m0/s1; ISMDILRWKSYCOD-GNKBHMEESA-N |
CC(C)[C@H]1C(=O)NCCCCCCCCCCCOC(=O)N[C@H] ([C@H](CC(=O)N1)O)Cc2ccccc2; CC(C)[C@@H] 1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC CCCCCCCCCCNC1=O; CC(C)[CH]1NC(=O)C[CH](O )[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O; CC(C)C1C(=O)NCCCCCCCCCCCOC(=O)NC(C(CC(= O)N1)O)Cc2ccccc2 |
(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione |
| 40449 | S44 | 4 | C32 H41 N O4 | InChI=1S/C32H41NO4/c1-3-1 1-37-29-10-5-21(15-25(4-2 )31(35)36)16-27(29)20-33- 30(34)26-6-8-28(9-7-26)32 -17-22-12-23(18-32)14-24( 13-22)19-32/h5-10,16,22-2 5H,3-4,11-15,17-20H2,1-2H 3,(H,33,34)(H,35,36)/t22- ,23+,24-,25-,32-/m0/s1; GUFHDBFHNDUDJA-ZQPQWVRXSA-N |
CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C 3)CC(C5)C4)C[C@H](CC)C(=O)O; CCCOc1ccc(C [C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C C5CC(CC(C5)C3)C4; O=C(O)C(CC)Cc1cc(c(OCC C)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4 )C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC 5CC(C3)CC(C5)C4)CC(CC)C(=O)O; CCCOc1ccc( C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34C C5CC(CC(C5)C3)C4 |
(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid; (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid |
| 40450 | S45 ZINC000012114634 |
2 | C13 H14 Cl N3 O | InChI=1S/C13H14ClN3O/c14- 11-5-3-9(4-6-11)12-16-13( 18-17-12)10-2-1-7-15-8-10 /h3-6,10,15H,1-2,7-8H2/t1 0-/m1/s1; ROGHUOMPUVCGAA-SNVBAGLBSA-N |
c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl; c1cc (ccc1c2nc(on2)C3CCCNC3)Cl; Clc1ccc(cc1)c 2noc(n2)[CH]3CCCNC3; Clc1ccc(cc1)c2noc(n 2)[C@@H]3CCCNC3; Clc3ccc(c1nc(on1)C2CCCN C2)cc3 |
(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine |
| 40451 | S46 ZINC000019837141 |
1 | C12 H16 N2 O2 | InChI=1S/C12H16N2O2/c1-13 -6-8-14(9-7-13)12(16)10-2 -4-11(15)5-3-10/h2-5,15H, 6-9H2,1H3; NGNUDVSZXGEJKN-UHFFFAOYSA-N |
CN1CCN(CC1)C(=O)c2ccc(O)cc2; O=C(N1CCN(C )CC1)c2ccc(O)cc2; CN1CCN(CC1)C(=O)c2ccc( cc2)O |
(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone |
| 40452 | S47 CHEMBL5274691 ZINC000098209388 |
1 | C28 H25 N O4 | InChI=1S/C28H25NO4/c30-27 (15-21-11-5-9-19-7-1-3-13 -23(19)21)32-25-17-29-18- 26(25)33-28(31)16-22-12-6 -10-20-8-2-4-14-24(20)22/ h1-14,25-26,29H,15-18H2/t 25-,26-/m0/s1; ATWKPWWBTFNYMB-UIOOFZCWSA-N |
O=C(Cc1cccc2ccccc12)O[C@H]3CNC[C@@H]3OC( =O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(= O)O[C@H]3CNC[C@@H]3OC(=O)Cc4cccc5c4cccc5 ; O=C(Cc1cccc2ccccc12)O[CH]3CNC[CH]3OC(= O)Cc4cccc5ccccc45; c1ccc2c(c1)cccc2CC(=O )OC3CNCC3OC(=O)Cc4cccc5c4cccc5; O=C(OC3C (OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4c cc5 |
(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate) |
| 40453 | S48 ZINC000058638934 |
2 | C27 H30 N6 O4 S | InChI=1S/C27H30N6O4S/c1-3 0-16-26(29-19-30)38(35,36 )33(17-27(34)37-3)23-12-2 2-11-21(20-7-5-4-6-8-20)9 -10-25(22)32(14-23)15-24- 13-28-18-31(24)2/h4-11,13 ,16,18-19,23H,12,14-15,17 H2,1-3H3/t23-/m0/s1; AXHJABJJHXFRSM-QHCPKHFHSA-N |
COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1) c4ccccc4)[S](=O)(=O)c5cn(C)cn5; O=S(=O)( c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4 )Cc5cncn5C)CC(=O)OC; Cn1cc(nc1)S(=O)(=O) N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5 ccccc5; Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)O C)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc 5; COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(c c3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5 |
METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE |
| 40454 | S49 CHEMBL1809220 ZINC000072178453 |
1 | C29 H33 N5 O4 S | InChI=1S/C29H33N5O4S/c30- 27(31)24-15-13-22(14-16-2 4)19-32-28(35)26-12-7-17- 34(26)29(36)25(18-21-8-3- 1-4-9-21)33-39(37,38)20-2 3-10-5-2-6-11-23/h1-6,8-1 1,13-16,25-26,33H,7,12,17 -20H2,(H3,30,31)(H,32,35) /t25-,26+/m1/s1; VAMQUIIDPUWWSK-FTJBHMTQSA-N |
NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@ H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1; C(S(=O)(=O)NC(Cc1ccccc1)C(N3C(C(=O)NCc2c cc(/C(N)=N)cc2)CCC3)=O)c4ccccc4; [H]/N=C (/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@ H](Cc3ccccc3)NS(=O)(=O)Cc4ccccc4)\N; NC( =N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](Cc3c cccc3)N[S](=O)(=O)Cc4ccccc4)cc1; c1ccc(c c1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N) N)NS(=O)(=O)Cc4ccccc4 |
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide |
| 40455 | S4A ZINC000058638935 |
0 | C10 H14 N5 O5 P S | InChI=1S/C10H14N5O5PS/c11 -9-8-10(13-3-12-9)15(4-14 -8)7-1-5(16)6(22-7)2-20-2 1(17,18)19/h3-7,16H,1-2H2 ,(H2,11,12,13)(H2,17,18,1 9)/t5-,6+,7+/m0/s1; LAIZFWKCMIXLCJ-RRKCRQDMSA-N |
c1nc(c2c(n1)n(cn2)C3CC(C(S3)COP(=O)(O)O) O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C O[P](O)(O)=O)S3; c1nc(c2c(n1)n(cn2)[C@H] 3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N; Nc1nc nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O )(O)=O)S3; O=P(O)(O)OCC3SC(n2cnc1c(ncnc1 2)N)CC3O |
2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) |
| 40456 | S4B CHEMBL4063503 |
2 | C14 H13 B O4 | InChI=1S/C14H13BO4/c16-13 -7-11(8-14(17)9-13)2-1-10 -3-5-12(6-4-10)15(18)19/h 1-9,16-19H/b2-1+; DYVLARRBNBVUFX-OWOJBTEDSA-N |
B(c1ccc(cc1)/C=C/c2cc(cc(c2)O)O)(O)O; B( c1ccc(cc1)C=Cc2cc(cc(c2)O)O)(O)O; OB(O)c 1ccc(\C=C\c2cc(O)cc(O)c2)cc1; c2(ccc(\C= C\c1cc(O)cc(O)c1)cc2)B(O)O; OB(O)c1ccc(C =Cc2cc(O)cc(O)c2)cc1 |
{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid |
| 40457 | S4C ZINC000058649994 |
0 | C9 H14 N3 O7 P S | InChI=1S/C9H14N3O7PS/c10- 5-1-2-12(9(15)11-5)8-7(14 )6(13)4(21-8)3-19-20(16,1 7)18/h1-2,4,6-8,13-14H,3H 2,(H2,10,11,15)(H2,16,17, 18)/t4-,6-,7-,8-/m1/s1; OTHQFNYFZVVZTO-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(S2)COP(=O)(O)O) O)O; NC1=NC(=O)N(C=C1)[CH]2S[CH](CO[P](O )(O)=O)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[ C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H ]([C@H](S2)COP(=O)(O)O)O)O; O=C1N=C(N)C= CN1C2SC(C(O)C2O)COP(=O)(O)O |
4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE |
| 40458 | S4D | 0 | C14 H19 N O2 | InChI=1S/C14H19NO2/c1-10- 2-4-12(6-10)15-8-11-3-5-1 3-14(7-11)17-9-16-13/h3,5 ,7,10,12,15H,2,4,6,8-9H2, 1H3; XIPYONXASDNYLO-UHFFFAOYSA-N |
C[C@H]1CC[C@H](C1)NCc2ccc3c(c2)OCO3; CC1 CCC(C1)NCc2ccc3c(c2)OCO3; c1cc(cc2c1OCO2 )CNC3CC(C)CC3; C[C@H]1CC[C@H](C1)NCc2ccc 3OCOc3c2; C[CH]1CC[CH](C1)NCc2ccc3OCOc3c 2 |
(1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine |
| 40459 | S4E CHEMBL4749779 |
1 | C24 H30 N6 O3 | InChI=1S/C24H30N6O3/c1-31 -21-11-20-19(10-22(21)33- 14-17-4-7-25-8-5-17)23(29 -15-28-20)30-18-12-26-24( 27-13-18)32-9-6-16-2-3-16 /h10-13,15-17,25H,2-9,14H 2,1H3,(H,28,29,30); PLIIPGVTCVYGIU-UHFFFAOYSA-N |
COc1cc2c(cc1OCC3CCNCC3)c(ncn2)Nc4cnc(nc4 )OCCC5CC5; COc1cc2ncnc(Nc3cnc(OCCC4CC4)n c3)c2cc1OCC5CCNCC5 |
N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine; ~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine |
| 40460 | S4F | 1 | C12 H17 Cl N4 O2 | InChI=1S/C12H17ClN4O2/c13 -10-11(14)15-7-16-12(10)1 7-5-1-2-8(6-17)3-4-9(18)1 9/h7-8H,1-6H2,(H,18,19)(H 2,14,15,16)/t8-/m1/s1; JURSYTNKCJMCTM-MRVPVSSYSA-N |
c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N; c1n c(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N; O =C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl; Nc1ncnc( N2CCC[C@H](CCC(O)=O)C2)c1Cl; Nc1ncnc(N2C CC[CH](CCC(O)=O)C2)c1Cl |
3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid |
| 40461 | S4G ZINC000058649995 |
0 | C10 H14 N5 O6 P S | InChI=1S/C10H14N5O6PS/c11 -10-13-8-7(9(17)14-10)12- 3-15(8)6-1-4(16)5(23-6)2- 21-22(18,19)20/h3-6,16H,1 -2H2,(H2,18,19,20)(H3,11, 13,14,17)/t4-,5+,6+/m0/s1; XZSNPEJWFYIPBT-KVQBGUIXSA-N |
c1nc2c(n1C3CC(C(S3)COP(=O)(O)O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H]( O)[C@@H](CO[P](O)(O)=O)S3; c1nc2c(n1[C@H ]3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N=C(NC2 =O)N; O=C1c2ncn(c2N=C(N)N1)C3SC(C(O)C3)C OP(=O)(O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[ CH](O)[CH](CO[P](O)(O)=O)S3 |
2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate) |
| 40462 | S4H | 0 | H2 S4 | InChI=1S/H2S4/c1-4(2)3/h( H2,1,2,3); FNSCSIDFPIGQLB-UHFFFAOYSA-N |
SS(=S)S; S[S](S)=S | trithiosulfurous acid |
| 40463 | S4I | 1 | C11 H10 Cl N O3 | InChI=1S/C11H10ClNO3/c12- 8-3-1-7(2-4-8)5-13-6-9(14 )10(15)11(13)16/h1-4,14-1 5H,5-6H2; OOPDMUUQOKZZDG-UHFFFAOYSA-N |
OC1=C(O)C(=O)N(C1)Cc2ccc(Cl)cc2; c1cc(cc c1CN2CC(=C(C2=O)O)O)Cl; Clc1ccc(CN2CC(O) =C(O)C2=O)cc1 |
1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-1,5-dihydro-2H-pyrrol-2-one |
| 40464 | S4K CHEMBL3810063 ZINC000068204845 |
2 | C31 H23 F2 N5 O3 | InChI=1S/C31H23F2N5O3/c1- 18-27(31(40)38(37(18)2)22 -11-8-20(32)9-12-22)30(39 )36-21-10-13-25(24(33)16- 21)41-26-14-15-34-29-28(2 6)23(17-35-29)19-6-4-3-5- 7-19/h3-17H,1-2H3,(H,34,3 5)(H,36,39); RGAZVGZUBCFHRJ-UHFFFAOYSA-N |
CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH ]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6; CC1 =C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c( c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6 |
1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide; ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide; N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide |
| 40465 | S4L ZINC000095598423 |
1 | 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-MXBUBSDBSA-N |
c1ccc(cc1)COC(=O)N[C@@H](CC2CCCCC2)C(=O) N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)S(=O)(=O )O; O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]( CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)=O; O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H ](CC2CCCCC2)NC(=O)OCc3ccccc3)[S](O)(=O)= O; O=C(OCc1ccccc1)NC(CC1CCCCC1)C(=O)NC(C C1CCNC1=O)C(O)S(=O)(=O)O; c1ccc(cc1)COC( =O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S (=O)(=O)O |
(1S,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 40466 | S4M | 53 | C14 H24 N6 O3 S | InChI=1S/C14H24N6O3S/c1-2 4(4-2-3-15)5-8-10(21)11(2 2)14(23-8)20-7-19-9-12(16 )17-6-18-13(9)20/h6-8,10- 11,14,21-22,24H,2-5,15H2, 1H3,(H2,16,17,18)/t8-,10- ,11-,14-/m1/s1; KIZZALRCMBIHBH-IDTAVKCVSA-N |
CS(CCCN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; C[S@@H](CCCN)C[C@@H]1[C@H]([C@H]([C@@H]( O1)n2cnc3c2ncnc3N)O)O; C[SH](CCCN)C[C@H] 1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2 3; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN) C)N; C[SH](CCCN)C[CH]1O[CH]([CH](O)[CH]1 O)n2cnc3c(N)ncnc23 |
5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE |
| 40467 | S4N CHEMBL4756823 |
1 | C24 H32 F2 N6 O2 | InChI=1S/C24H32F2N6O2/c1- 15-13-32(7-6-27-15)21-12- 28-24(31-23(21)29-17-4-8- 33-9-5-17)30-18-10-19(25) 22(20(26)11-18)34-14-16-2 -3-16/h10-12,15-17,27H,2- 9,13-14H2,1H3,(H2,28,29,3 0,31)/t15-/m1/s1; FPYULJCYPOLXGV-OAHLLOKOSA-N |
C[C@@H]1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc (c(c(c4)F)OCC5CC5)F; CC1CN(CCN1)c2cnc(nc 2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F; C[C H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c 3)nc2NC5CCOCC5; C[C@@H]1CN(CCN1)c2cnc(Nc 3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5 |
(R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine; ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine |
| 40468 | S4O | 1 | C13 H13 N3 O5 | InChI=1S/C13H13N3O5/c1-15 -9-6-16(3-2-8(9)12(19)14- 15)13(20)10-4-7(17)5-11(1 8)21-10/h4-5,17H,2-3,6H2, 1H3,(H,14,19); JMIDLJFHIRGERG-UHFFFAOYSA-N |
Cn1nc(O)c2CCN(Cc12)C(=O)C3=CC(=CC(=O)O3) O; OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O) c2CC1; Cn1c2c(c(n1)O)CCN(C2)C(=O)C3=CC(= CC(=O)O3)O |
4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one |
| 40469 | S4P | 1 | H2 S4 | InChI=1S/H2S4/c1-3-4-2/h1 -2H; IKRMQEUTISXXQP-UHFFFAOYSA-N |
SSSS | Dihydrogen tetrasulfide; Tetrasulfane |
| 40470 | S4Q CHEMBL4758206 |
1 | C18 H19 F2 N5 O | InChI=1S/C18H19F2N5O/c1-2 1-16-15-17(24-18(23-16)26 -11-5-2-3-6-11)25(10-22-1 5)9-12-13(19)7-4-8-14(12) 20/h4,7-8,10-11H,2-3,5-6, 9H2,1H3,(H,21,23,24); AWZRHMXFDZUHLF-UHFFFAOYSA-N |
CNc1c2c(nc(n1)OC3CCCC3)n(cn2)Cc4c(cccc4F )F; CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)c nc13 |
2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine; 9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine |
| 40471 | S4R CHEMBL3622820 DB12154 ZINC000118795962 |
2 | C26 H23 F4 N9 O | InChI=1S/C26H23F4N9O/c27- 20-18(1-7-32-22(20)26(28, 29)30)24(40)37-9-3-17(4-1 0-37)38-13-25(14-38,5-6-3 1)39-12-16(11-36-39)21-19 -2-8-33-23(19)35-15-34-21 /h1-2,7-8,11-12,15,17H,3- 5,9-10,13-14H2,(H,33,34,3 5); KTBSXLIQKWEBRB-UHFFFAOYSA-N |
Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(C C#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56; c1c[n H]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5 )C(=O)c6ccnc(c6F)C(F)(F)F)CC#N |
Itacitinib; 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
| 40472 | S4T CHEMBL4746916 |
1 | C29 H27 F3 N8 O3 | InChI=1S/C29H27F3N8O3/c30 -29(31,32)23-13-21(4-3-19 (23)15-39-11-12-40-10-9-3 3-25(40)16-39)37-28(42)36 -20-5-7-22(8-6-20)43-26-1 4-24(34-17-35-26)38-27(41 )18-1-2-18/h3-10,13-14,17 -18H,1-2,11-12,15-16H2,(H 2,36,37,42)(H,34,35,38,41 ); JVAUXOQNQAAUBJ-UHFFFAOYSA-N |
c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)CN3C Cn4ccnc4C3)Oc5cc(ncn5)NC(=O)C6CC6; FC(F) (F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)n cn3)cc2)ccc1CN5CCn6ccnc6C5 |
N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide; ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide |
| 40473 | S4U CHEMBL1230331 |
0 | C9 H13 N2 O8 P S | InChI=1/C9H13N2O8PS/c12-6 -4(3-18-20(15,16)17)19-8( 7(6)13)11-2-1-5(21)10-9(1 1)14/h1-2,4,6-8,12-13H,3H 2,(H,10,14,21)(H2,15,16,1 7)/t4-,6-,7-,8-/m1/s1/f/h 10,15-16H; CKTAUHRBDDXUDJ-UXSWHZTODX |
C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O) O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O) =O)N2C=CC(=S)NC2=O; C1=CN(C(=O)NC1=S)[C@ H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O) O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]( O)(O)=O)N2C=CC(=S)NC2=O; S=C1NC(=O)N(C=C 1)C2OC(C(O)C2O)COP(=O)(O)O |
4-THIOURIDINE-5'-PHOSPHATE |
| 40474 | S4V ZINC000000202968 |
3 | C11 H11 N3 | InChI=1S/C11H11N3/c12-9-5 -1-2-6-10(9)14-11-7-3-4-8 -13-11/h1-8H,12H2,(H,13,1 4); SMNUYINHUNGHMQ-UHFFFAOYSA-N |
Nc1ccccc1Nc2ccccn2; c1ccc(c(c1)N)Nc2cccc n2 |
~{N}2-pyridin-2-ylbenzene-1,2-diamine |
| 40475 | S4W CHEMBL4754609 |
1 | C23 H18 Cl N5 O | InChI=1S/C23H18ClN5O/c1-2 8(14-16-6-11-21-25-12-13- 29(21)15-16)23-27-26-22(3 0-23)18-9-7-17(8-10-18)19 -4-2-3-5-20(19)24/h2-13,1 5H,14H2,1H3; WPRJOLMYEVNSEK-UHFFFAOYSA-N |
CN(Cc1ccc2nccn2c1)c3nnc(o3)c4ccc(cc4)c5c cccc5Cl; CN(Cc1ccc2nccn2c1)c3oc(nn3)c4cc c(cc4)c5ccccc5Cl |
5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine; 5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine |
| 40476 | S4X | 2 | C31 H33 Cl N4 O3 | InChI=1S/C31H33ClN4O3/c32 -23-6-5-22-15-36(17-28(37 )35-30-9-19-7-20(10-30)12 -31(39,11-19)18-30)16-26( 25(22)8-23)29(38)34-27-14 -33-13-21-3-1-2-4-24(21)2 7/h1-6,8,13-14,19-20,26,3 9H,7,9-12,15-18H2,(H,34,3 8)(H,35,37)/t19-,20+,26-, 30+,31-/m1/s1; LNPBEFQJZLIQLX-CSUUDFLVSA-N |
OC12C[C@@H]3C[C@H](C1)CC(C3)(C2)NC(=O)CN 4C[C@@H](C(=O)Nc5cncc6ccccc56)c7cc(Cl)cc c7C4; c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc (cc4)Cl)CC(=O)NC56CC7CC(C5)CC(C7)(C6)O; OC12C[CH]3C[CH](C1)CC(C3)(C2)NC(=O)CN4C[ CH](C(=O)Nc5cncc6ccccc56)c7cc(Cl)ccc7C4; OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl) cc3C(C2)C(=O)Nc2cncc3ccccc32)C1; c1ccc2c (c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl) CC(=O)NC56C[C@H]7C[C@@H](C5)CC(C7)(C6)O |
(4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40477 | S4Y | 1 | C11 H13 Cl N2 O2 | InChI=1S/C11H13ClN2O2/c12 -8-3-1-7(2-4-8)9-5-6-10(1 6-9)11(15)14-13/h1-4,9-10 H,5-6,13H2,(H,14,15); ADMQSYHHBOTIMC-UHFFFAOYSA-N |
c1cc(ccc1C2CCC(O2)C(=O)NN)Cl; NNC(=O)[CH ]1CC[CH](O1)c2ccc(Cl)cc2; c1cc(ccc1[C@H] 2CC[C@H](O2)C(=O)NN)Cl; NNC(=O)[C@@H]1CC [C@@H](O1)c2ccc(Cl)cc2; c1c(ccc(c1)Cl)C2 CCC(C(NN)=O)O2 |
(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide |
| 40478 | S4Z | 1 | C20 H18 Cl F3 N6 O2 S | InChI=1S/C20H18ClF3N6O2S/ c1-25-17(32)13-14(20(22,2 3)24)29-18(33-13)30-7-9-3 -19(30,4-9)8-28-16(31)12- 6-27-15-11(12)2-10(21)5-2 6-15/h2,5-6,9H,3-4,7-8H2, 1H3,(H,25,32)(H,26,27)(H, 28,31)/t9-,19+; JMSXCJHWSPPQRP-PJDKCZNOSA-N |
CNC(=O)c1c(nc(s1)N2CC3CC2(C3)CNC(=O)c4c[ nH]c5c4cc(cn5)Cl)C(F)(F)F; CNC(=O)c1sc(n c1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc( Cl)cc45)C3 |
2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide; 2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide |
| 40479 | S50 | 1 | C16 H19 N5 O2 S | InChI=1S/C16H19N5O2S/c1-1 1-8-15(21(19-11)14-4-2-3- 5-14)24(22,23)20-13-9-12- 6-7-17-16(12)18-10-13/h6- 10,14,20H,2-5H2,1H3,(H,17 ,18); RJFXVLMCNRXHDX-UHFFFAOYSA-N |
Cc1cc(n(n1)C2CCCC2)[S](=O)(=O)Nc3cnc4[nH ]ccc4c3; Cc1cc(n(n1)C2CCCC2)S(=O)(=O)Nc3 cc4cc[nH]c4nc3; O=S(=O)(Nc1cc2cc[NH]c2nc 1)c1cc(C)nn1C1CCCC1 |
1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide |
| 40480 | S51 CHEMBL1235802 ZINC000058660699 |
2 | C26 H25 N3 O | InChI=1S/C26H25N3O/c30-26 (28-17-15-27-16-18-28)25- 22-13-7-8-14-23(22)29(21- 11-5-2-6-12-21)24(25)19-2 0-9-3-1-4-10-20/h1-14,27H ,15-19H2; FYDPGAJRQXSCCK-UHFFFAOYSA-N |
c1ccc(cc1)Cc2c(c3ccccc3n2c4ccccc4)C(=O)N 5CCNCC5; O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4 ccccc4)c5ccccc25; O=C(c3c1ccccc1n(c2cccc c2)c3Cc4ccccc4)N5CCNCC5 |
2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole; (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone |
| 40481 | S52 CHEMBL1235803 ZINC000058655517 |
2 | C25 H23 N3 O2 | InChI=1S/C25H23N3O2/c29-2 4(27-17-15-26-16-18-27)23 -21-13-7-8-14-22(21)28(19 -9-3-1-4-10-19)25(23)30-2 0-11-5-2-6-12-20/h1-14,26 H,15-18H2; PAQQZWUEZAUGRI-UHFFFAOYSA-N |
c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N 5CCNCC5; O=C(c4c1ccccc1n(c2ccccc2)c4Oc3c cccc3)N5CCNCC5; O=C(N1CCNCC1)c2c(Oc3cccc c3)n(c4ccccc4)c5ccccc25 |
2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole; (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone |
| 40482 | S53 CHEMBL1825187 ZINC000072181035 |
3 | C32 H29 F N4 O2 | InChI=1S/C32H29FN4O2/c1-2 2-12-13-24(33)21-28(22)39 -32-29(31(38)36-18-16-34- 17-19-36)26-14-15-35-27(2 0-23-8-4-2-5-9-23)30(26)3 7(32)25-10-6-3-7-11-25/h2 -15,21,34H,16-20H2,1H3; UIBPLELQTBSRIZ-UHFFFAOYSA-N |
O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3 C)Cc5ccccc5)N6CCNCC6; Cc1ccc(F)cc1Oc2n(c 3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNC C6; Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)C c5ccccc5)C(=O)N6CCNCC6)F |
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone |
| 40483 | S54 CHEMBL1809219 ZINC000072177282 |
2 | C25 H33 N5 O4 S | InChI=1S/C25H33N5O4S/c1-1 7(2)22(29-35(33,34)16-19- 7-4-3-5-8-19)25(32)30-14- 6-9-21(30)24(31)28-15-18- 10-12-20(13-11-18)23(26)2 7/h3-5,7-8,10-13,17,21-22 ,29H,6,9,14-16H2,1-2H3,(H 3,26,27)(H,28,31)/t21-,22 +/m0/s1; BTZOUFLORPKMGE-FCHUYYIVSA-N |
CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2C CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N; CC(C)[C@ @H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H ]2C(=O)NCc3ccc(cc3)C(N)=N; [H]/N=C(/c1cc c(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C )C)NS(=O)(=O)Cc3ccccc3)\\N; CC(C)C(C(=O) N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O )Cc3ccccc3; O=C(NCc1ccc(C(=[N@H])N)cc1)C 3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3 |
N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| 40484 | S55 ZINC000058650094 |
4 | C27 H36 N2 O9 | InChI=1S/C27H36N2O9/c1-3- 13-16(10-19-21-15(8-9-28- 19)14-6-4-5-7-18(14)29-21 )17(25(34)35-2)12-36-26(1 3)38-27-24(33)23(32)22(31 )20(11-30)37-27/h4-7,12-1 3,16,19-20,22-24,26-33H,3 ,8-11H2,1-2H3/t13-,16+,19 +,20-,22-,23+,24-,26+,27+ /m1/s1; HZZMXWZOTXPILK-NTXHKPOFSA-N |
CC[CH]1[CH](C[CH]2NCCc3c2[nH]c4ccccc34)C (=CO[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[C H]5O)C(=O)OC; O=C(OC)C2=COC(OC1OC(C(O)C( O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5; CC [C@@H]1[C@H](C[C@@H]2NCCc3c2[nH]c4ccccc3 4)C(=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O) [C@H](O)[C@H]5O)C(=O)OC; CCC1C(C(=COC1OC 2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC3c4c(c5cc ccc5[nH]4)CCN3; CC[C@@H]1[C@@H](C(=CO[C@ H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C O)O)O)O)C(=O)OC)C[C@H]3c4c(c5ccccc5[nH]4 )CCN3 |
METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE |
| 40485 | S56 | 2 | C28 H30 N6 O3 | InChI=1S/C28H30N6O3/c1-18 (2)33-28(35)20(16-29)15-2 3-24(25-26(30)31-17-32-27 (25)34(23)13-14-36-3)19-9 -11-22(12-10-19)37-21-7-5 -4-6-8-21/h4-12,17-18,20H ,13-15H2,1-3H3,(H,33,35)( H2,30,31,32)/t20-/m0/s1; GAMOPTBAZOPJOL-FQEVSTJZSA-N |
COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(c2ccc( Oc3ccccc3)cc2)c4c(N)ncnc14; CC(C)NC(=O)C (Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Oc4ccc cc4)C#N; CC(C)NC(=O)[C@@H](Cc1c(c2c(ncnc 2n1CCOC)N)c3ccc(cc3)Oc4ccccc4)C#N; COCCn 1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Oc3cccc c3)cc2)c4c(N)ncnc14; O=C(C(C#N)Cc3c(c2cc c(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C |
(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide; Rao-IV-156, bound form |
| 40486 | S57 CHEMBL1235805 DB08509 |
1 | C16 H21 Cl N2 O2 | InChI=1S/C16H21ClN2O2/c1- 20-14-6-7-16(15(17)12-14) 21-11-5-3-2-4-9-19-10-8-1 8-13-19/h6-8,10,12-13H,2- 5,9,11H2,1H3; UKVVEWLDHJDSNJ-UHFFFAOYSA-N |
COc1ccc(c(c1)Cl)OCCCCCCn2ccnc2; Clc2cc(O C)ccc2OCCCCCCn1ccnc1; COc1ccc(OCCCCCCn2c cnc2)c(Cl)c1 |
1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE |
| 40487 | S58 CHEMBL1235806 DB03477 ZINC000002047040 |
6 | C16 H11 Br F3 N3 O2 S | InChI=1S/C16H11BrF3N3O2S/ c17-11-3-1-10(2-4-11)14-9 -15(16(18,19)20)22-23(14) 12-5-7-13(8-6-12)26(21,24 )25/h1-9H,(H2,21,24,25); OYZKFVIVPRQRQQ-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)c c3)C(F)(F)F; O=S(=O)(c3ccc(n1nc(cc1c2ccc (Br)cc2)C(F)(F)F)cc3)N; c1cc(ccc1c2cc(nn 2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br |
1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE |
| 40488 | S59 CHEMBL4303389 DB12784 ZINC000068245917 |
2 | C21 H20 F N7 | InChI=1S/C21H20FN7/c1-14( 15-3-5-18(22)6-4-15)26-19 -9-16(17-11-25-29(2)13-17 )10-20(27-19)28-21-12-23- 7-8-24-21/h3-14H,1-2H3,(H 2,24,26,27,28)/t14-/m0/s1; UQTPDWDAYHAZNT-AWEZNQCLSA-N |
C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn 3)c4cnn(c4)C; C[CH](Nc1cc(cc(Nc2cnccn2)n 1)c3cnn(C)c3)c4ccc(F)cc4; C[C@H](Nc1cc(c c(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4; C C(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cn n(c4)C |
Ilginatinib; ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine |
| 40489 | S5A ZINC000000339196 |
1 | C15 H14 O3 | InChI=1S/C15H14O3/c16-14- 8-6-13(7-9-14)12-4-1-11(2 -5-12)3-10-15(17)18/h1-2, 4-9,16H,3,10H2,(H,17,18); RPNLKEFLRMFPEN-UHFFFAOYSA-N |
c1cc(ccc1CCC(=O)O)c2ccc(cc2)O; OC(=O)CCc 1ccc(cc1)c2ccc(O)cc2 |
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid |
| 40490 | S5B CHEMBL2017269 ZINC000084635698 |
3 | C25 H25 N3 O3 | InChI=1S/C25H25N3O3/c1-14 -22(15(2)31-28-14)16-10-1 1-17-21(12-16)26-13-18(24 (29)30)23(17)27-20-9-7-6- 8-19(20)25(3,4)5/h6-13H,1 -5H3,(H,26,27)(H,29,30); OWUQUQCSBQATFQ-UHFFFAOYSA-N |
O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c 4c(onc4C)C; Cc1c(c(on1)C)c2ccc3c(c2)ncc( c3Nc4ccccc4C(C)(C)C)C(=O)O; Cc1onc(C)c1c 2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O |
4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid |
| 40491 | S5D CHEMBL3262018 ZINC000098209389 |
5 | C22 H27 N5 | InChI=1S/C22H27N5/c1-14-8 -18(26-21(24)10-14)7-6-16 -4-3-5-17(12-16)20(23)13- 19-9-15(2)11-22(25)27-19/ h3-5,8-12,20H,6-7,13,23H2 ,1-2H3,(H2,24,26)(H2,25,2 7)/t20-/m1/s1; HPGDXHOKQNTRIC-HXUWFJFHSA-N |
Cc1cc(N)nc(CCc2cccc(c2)[C@H](N)Cc3cc(C)c c(N)n3)c1; Cc1cc(N)nc(CCc2cccc(c2)[CH](N )Cc3cc(C)cc(N)n3)c1; Cc1cc(nc(c1)N)CCc2c ccc(c2)C(Cc3cc(cc(n3)N)C)N; Cc1cc(nc(c1) N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)N; n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c 3)C)C |
(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine |
| 40492 | S5E CHEMBL4746146 |
2 | C29 H29 F3 N6 O4 S | InChI=1S/C29H29F3N6O4S/c1 -16-24(25(42-37-16)26-17( 2)36-38-43-26)28(41)34-21 (14-9-18-7-5-4-6-8-18)27( 40)35-22(15-23(39)33-3)19 -10-12-20(13-11-19)29(30, 31)32/h4-8,10-13,21-22H,9 ,14-15H2,1-3H3,(H,33,39)( H,34,41)(H,35,40)/t21-,22 -/m1/s1; RWENGGARDXLTTR-FGZHOGPDSA-N |
CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)N C(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F )F; Cc1c(c(on1)c2c(nns2)C)C(=O)NC(CCc3cc ccc3)C(=O)NC(CC(=O)NC)c4ccc(cc4)C(F)(F)F ; CNC(=O)C[CH](NC(=O)[CH](CCc1ccccc1)NC( =O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F ; Cc1c(c(on1)c2c(nns2)C)C(=O)N[C@H](CCc3 ccccc3)C(=O)N[C@H](CC(=O)NC)c4ccc(cc4)C( F)(F)F |
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide; 3-methyl-~{N}-[(2~{R})-1-[[(1~{R})-3-(methylamino)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]propyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxamide |
| 40493 | S5F | 1 | C14 H17 Cl N6 O | InChI=1S/C14H17ClN6O/c15- 11-4-12(19-13(22)18-11)21 -6-10(5-20-8-16-17-9-20)1 4(7-21)2-1-3-14/h4,8-10H, 1-3,5-7H2,(H,18,19,22)/t1 0-/m0/s1; OWOXMTWYTINFNT-JTQLQIEISA-N |
c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C 4)Cl; ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc 3)C4(CCC4)C2; ClC1=CC(=NC(=O)N1)N1CC(Cn2 cnnc2)C2(CCC2)C1; c1nncn1CC2CN(CC23CCC3) C4=NC(=O)NC(=C4)Cl; ClC1=CC(=NC(=O)N1)N2 C[CH](Cn3cnnc3)C4(CCC4)C2 |
6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one |
| 40494 | S5G ZINC000000333336 |
1 | C6 H12 N2 O S2 | InChI=1S/C6H12N2OS2/c1-6( 2)4(7-9)11-5(10)8(6)3/h4, 7,9H,1-3H3/t4-/m1/s1; JXYKLMIZMNTBPT-SCSAIBSYSA-N |
CN1C(=S)S[C@@H](NO)C1(C)C; CC1(C(SC(=S)N 1C)NO)C; CC1([C@@H](SC(=S)N1C)NO)C; CN1C (=S)S[CH](NO)C1(C)C |
(5~{R})-3,4,4-trimethyl-5-(oxidanylamino)-1,3-thiazolidine-2-thione |
| 40495 | S5H DB08510 ZINC000011422518 |
2 | C25 H38 O5 | InChI=1S/C25H38O5/c1-15(2 6)19-6-7-20-18-5-4-16-14- 17(30-23(29)9-8-22(27)28) 10-12-24(16,2)21(18)11-13 -25(19,20)3/h16-21H,4-14H 2,1-3H3,(H,27,28)/t16-,17 -,18-,19+,20-,21-,24-,25+ /m0/s1; UVTGFMKBPVLATL-DSOJQRAMSA-N |
O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C( =O)C)CC2)CCC3C4)C; CC(=O)[CH]1CC[CH]2[CH ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC (=O)CCC(O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H] 3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12 C)OC(=O)CCC(O)=O; CC(=O)C1CCC2C1(CCC3C2C CC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C; CC(=O)[ C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@ @H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C) C |
5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE |
| 40496 | S5I CHEMBL4116008 DB15499 ZINC000114483165 |
1 | C20 H27 N7 O3 S | InChI=1S/C20H27N7O3S/c1-2 -31(29,30)27-11-9-26(10-1 2-27)16-7-5-15(6-8-16)24- 20-22-13-17(18(21)28)19(2 5-20)23-14-3-4-14/h5-8,13 -14H,2-4,9-12H2,1H3,(H2,2 1,28)(H2,22,23,24,25); BGLPECHZZQDNCD-UHFFFAOYSA-N |
CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N) =O)c(NC4CC4)n3)cc2; CCS(=O)(=O)N1CCN(CC1 )c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N |
Cerdulatinib; 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide |
| 40497 | S5J CHEMBL231605 ZINC000019512603 |
3 | C13 H17 N3 O | InChI=1S/C13H17N3O/c1-17- 13-5-3-2-4-12(13)16-10-8- 15(7-6-14)9-11-16/h2-5H,7 -11H2,1H3; CMNAMTJQXKKSGP-UHFFFAOYSA-N |
COc1ccccc1N2CCN(CC2)CC#N | 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile |
| 40498 | S5K CHEMBL5184466 |
4 | C17 H20 B N O5 | InChI=1S/C17H20BNO5/c20-1 7(13-8-11-5-6-15(13)24-11 )19-16(18(21)22)7-10-9-23 -14-4-2-1-3-12(10)14/h1-4 ,9,11,13,15-16,21-22H,5-8 H2,(H,19,20)/t11-,13-,15+ ,16+/m1/s1; RFQDLTYXNINJON-OYNZBZHQSA-N |
B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O) O; B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C [C@H]4CC[C@@H]3O4)(O)O; OB(O)[CH](Cc1coc 2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4; OB( O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@ H]4CC[C@@H]3O4 |
[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid; [(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid; ((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid; [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid |
| 40499 | S5L | 2 | C29 H26 Cl N5 O3 | InChI=1S/C29H26ClN5O3/c1- 18(36)32-22-8-10-23(11-9- 22)33-28(37)17-35-15-20-6 -7-21(30)12-25(20)26(16-3 5)29(38)34-27-14-31-13-19 -4-2-3-5-24(19)27/h2-14,2 6H,15-17H2,1H3,(H,32,36)( H,33,37)(H,34,38)/t26-/m1 /s1; MHRZZVXEQPCPTK-AREMUKBSSA-N |
CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2 )C(=O)Nc4cncc5c4cccc5)Cl; CC(=O)Nc1ccc(N C(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc( Cl)ccc5C2)cc1; CC(=O)Nc1ccc(NC(=O)CN2C[C @@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 )cc1; CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(C l)cc2C(C1)C(=O)Nc1cncc2ccccc21; CC(=O)Nc 1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C( =O)Nc4cncc5c4cccc5)Cl |
(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
| 40500 | S5M CHEMBL4755663 |
1 | C24 H24 N4 O | InChI=1S/C24H24N4O/c1-24( 2,3)19-10-8-18(9-11-19)23 (29)26-14-16-4-6-17(7-5-1 6)21-20-12-13-25-22(20)28 -15-27-21/h4-13,15H,14H2, 1-3H3,(H,26,29)(H,25,27,2 8); ODLDMAFDYHTWSE-UHFFFAOYSA-N |
CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4c c[nH]c4ncn3; CC(C)(C)c1ccc(cc1)C(=O)NCc2 ccc(cc2)c3ncnc4[nH]ccc34 |
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide |
| 40501 | S5N | 2 | C18 H18 N2 O3 S | InChI=1S/C18H18N2O3S/c1-1 3-10-18(21)20(2)17-9-8-14 (11-16(13)17)12-19-24(22, 23)15-6-4-3-5-7-15/h3-11, 19H,12H2,1-2H3; JYPYWRMUXLPCGO-UHFFFAOYSA-N |
CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3 )ccc12; CC1=CC(=O)N(c2c1cc(cc2)CNS(=O)(= O)c3ccccc3)C |
N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide; ~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide; |
| 40502 | S5O | 1 | C14 H17 N5 O2 | InChI=1S/C14H17N5O2/c20-1 4(21)10-3-8-1-2-9(10)5-19 (4-8)13-11-12(16-6-15-11) 17-7-18-13/h6-10H,1-5H2,( H,20,21)(H,15,16,17,18)/t 8-,9-,10-/m1/s1; QXWCPCWNFDNBBL-OPRDCNLKSA-N |
OC(=O)[CH]1C[CH]2CC[CH]1CN(C2)c3ncnc4nc[ nH]c34; OC(=O)[C@@H]1C[C@H]2CC[C@@H]1CN( C2)c3ncnc4nc[nH]c34; c1[nH]c2c(n1)ncnc2N 3C[C@@H]4CC[C@H](C3)[C@@H](C4)C(=O)O; O= C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21; c1[ nH]c2c(n1)ncnc2N3CC4CCC(C3)C(C4)C(=O)O |
(1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid |
| 40503 | S5P ZINC000103556152 |
4 | C9 H13 N2 O9 P S | InChI=1S/C9H13N2O9PS/c12- 4-1-5(22)11(9(15)10-4)8-7 (14)6(13)3(20-8)2-19-21(1 6,17)18/h1,3,6-8,13-14,22 H,2H2,(H,10,12,15)(H2,16, 17,18)/t3-,6-,7-,8-/m1/s1; VNOFOHWXLQGLEX-YXZULKJRSA-N |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2 C(=CC(=O)NC2=O)S; O[C@H]1[C@@H](O)[C@@H] (O[C@@H]1CO[P](O)(O)=O)N2C(=CC(=O)NC2=O) S; O=C1NC(=O)N(C(S)=C1)C2OC(C(O)C2O)COP( =O)(O)O; C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO P(=O)(O)O)O)O)S; C1=C(N(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O) S |
6-sulfanyluridine-5'-phosphate; 6-mercaptouridine-5'-monophosphate |
| 40504 | S5Q | 34 | C Fe8 S9 | InChI=1S/C.8Fe.9S/q+2;;;; ;;;;;;;;6*-1; ARHQIUGQOSHZFD-UHFFFAOYSA-N |
[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]3 2[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-] 8[Fe]9[S-]12; S1[Fe]23[S-]4[Fe]5[S-]2[Fe ]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[ C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-] 57 |
FeFe cofactor |
| 40505 | S5R | 1 | C12 H19 N2 O8 P | InChI=1S/C12H19N2O8P/c1-7 -10(16)9(4-14-12(2,6-15)1 1(17)18)8(3-13-7)5-22-23( 19,20)21/h3,14-16H,4-6H2, 1-2H3,(H,17,18)(H2,19,20, 21)/t12-/m1/s1; FVZJSLHHGJVQIU-GFCCVEGCSA-N |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@](C)(CO)C( =O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)( CO)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O) CNC(C)(CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O )c(CN[C@](C)(CO)C(O)=O)c1O |
(2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid |
| 40506 | S5S | 0 | H4 S5 | InChI=1S/H4S5/c1-4-5(2)3/ h1-3,5H; NPJWVHXXTSLARH-UHFFFAOYSA-N |
SSS(S)S; SS[SH](S)S | 2-sulfanyl-2lambda~4~-tetrasulfane |
| 40507 | S5T | 1 | O39 Si W11 | InChI=1S/O4Si.35O.11W/c1- 5(2,3)4;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;; IXGGAOASOAZEII-UHFFFAOYSA-N |
O=[W]12(=O)O[W]345(=O)O[W]678(=O)O[W]9%1 0(=O)(O3)O[W]%11%12%13(=O)O[W]%14%15(=O) (O6)O[W]%16%17(=O)(O7)O[W]%18(=O)(O1)(O4 )O[W]%19(=O)(=O)(O%16)O[W](=O)(=O)(O%14) (O%11)[O]%12%15[Si](O[W](=O)(=O)(O2)(O9) O%13)([O]58%10)[O]%17%18%19; O=[W]12(=O) O[W]345(=O)O[W]678(=O)O[W]9%10(=O)(O3)O[ W]%11%12%13(=O)O[W]%14%15(=O)(O6)O[W]%16 %17(=O)(O7)O[W]%18(=O)(O1)(O4)O[W]%19(=O )(=O)(O%16)O[W](=O)(=O)(O%14)(O%11)[O]%1 2%15[Si@](O[W](=O)(=O)(O2)(O9)O%13)([O]5 8%10)[O]%17%18%19; O=[W]123(=O)O[W]45(=O )(=O)O1[Si]67O89[W]1%10(=O)(=O)O[W]%11%1 2(=O)(=O)O66[W]%13(=O)(O4)(O%11)O[W]4%11 (=O)(O5)O75[W]7(=O)(O2)(O4)O[W]8(=O)(O3) (O1)O[W]91(=O)(O%10)O[W]6(=O)(O%12)(O%13 )O[W]5(=O)(O7)(O%11)O1 |
Monolacunary Keggin (STA) |
| 40508 | S5U | 2 | C12 H14 N4 O3 | InChI=1S/C12H14N4O3/c1-16 (6-2-3-9(17)18)12(19)10-8 -4-5-13-11(8)15-7-14-10/h 4-5,7H,2-3,6H2,1H3,(H,17, 18)(H,13,14,15); LEKMKDGQMQYONU-UHFFFAOYSA-N |
O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12; CN(C CCC(O)=O)C(=O)c1ncnc2[nH]ccc12; CN(CCCC( =O)O)C(=O)c1c2cc[nH]c2ncn1 |
4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid |
| 40509 | S5V CHEMBL281202 DB16404 ZINC000000967563 |
2 | C10 H14 O | InChI=1S/C10H14O/c1-7(2)9 -5-4-8(3)10(11)6-9/h4-7,1 1H,1-3H3; RECUKUPTGUEGMW-UHFFFAOYSA-N |
CC(C)c1ccc(C)c(O)c1; Cc1ccc(cc1O)C(C)C | 2-methyl-5-propan-2-yl-phenol |
| 40510 | S5W CHEMBL4856457 |
2 | C41 H51 N O9 | InChI=1S/C41H51NO9/c1-45- 34-19-17-27(23-35(34)46-2 )16-18-33-29-13-10-14-31( 24-29)49-21-22-50-39-36(4 7-3)25-30(26-37(39)48-4)3 8(28-11-6-5-7-12-28)40(43 )42-20-9-8-15-32(42)41(44 )51-33/h10,13-14,17,19,23 -26,28,32-33,38H,5-9,11-1 2,15-16,18,20-22H2,1-4H3/ t32-,33+,38-/m0/s1; HANZAPZKUAFCGC-YGCWAPBFSA-N |
COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH ](C4CCCCC4)c5cc(OC)c(OCCOc6cccc2c6)c(OC) c5)cc1OC; COc1ccc(CC[C@H]2OC(=O)[C@@H]3C CCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCO c6cccc2c6)c(OC)c5)cc1OC; COc1ccc(cc1OC)C CC2c3cccc(c3)OCCOc4c(cc(cc4OC)C(C(=O)N5C CCCC5C(=O)O2)C6CCCCC6)OC; COc1ccc(cc1OC) CC[C@@H]2c3cccc(c3)OCCOc4c(cc(cc4OC)[C@@ H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC |
Macrocyclic SAFit analogue 55 |
| 40511 | S5Y | 3 | C6 H14 O2 S | InChI=1S/C6H14O2S/c1-2-7- 3-4-8-5-6-9/h9H,2-6H2,1H3; LIAMZAFGRCLLJR-UHFFFAOYSA-N |
CCOCCOCCS | 2-(2-ethoxyethoxy)ethanethiol |
| 40512 | S5Z CHEMBL4076158 |
2 | C14 H12 O2 S | InChI=1S/C14H12O2S/c15-14 (16)13-7-6-11(8-12(13)9-1 7)10-4-2-1-3-5-10/h1-8,17 H,9H2,(H,15,16); OJGNJYVRHUYKQS-UHFFFAOYSA-N |
OC(=O)c1ccc(cc1CS)c2ccccc2; c1ccc(cc1)c2 ccc(c(c2)CS)C(=O)O |
4-phenyl-2-(sulfanylmethyl)benzoic acid |
| 40513 | S60 CHEMBL1235810 DB08511 |
1 | C10 H9 N5 O | InChI=1S/C10H9N5O/c1-4-12 -7-2-5-6(3-8(7)13-4)14-10 (11)15-9(5)16/h2-3H,1H3,( H,12,13)(H3,11,14,15,16); PLJNUNPYZVVIRA-UHFFFAOYSA-N |
Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N; O=C1c3c (N=C(N)N1)cc2nc(nc2c3)C; Cc1[nH]c2cc3C(= O)NC(=Nc3cc2n1)N |
6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one; 2-methyl-lin-Benzoguanine |
| 40514 | S61 CHEMBL3145341 ZINC000095557410 |
2 | C20 H18 F N3 O4 | InChI=1S/C20H18FN3O4/c1-1 2-6-2-3-7-13(12)15(11-19( 26)27)22-20(28)16-10-18(2 5)24(23-16)17-9-5-4-8-14( 17)21/h2-10,15,23H,11H2,1 H3,(H,22,28)(H,26,27)/t15 -/m0/s1; DGGLFHJMXJUSDG-HNNXBMFYSA-N |
O=C(O)CC(c1ccccc1C)NC(=O)C3=CC(=O)N(c2c( F)cccc2)N3; Cc1ccccc1[C@H](CC(O)=O)NC(=O )C2=CC(=O)N(N2)c3ccccc3F; Cc1ccccc1[C@H] (CC(=O)O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F; Cc1ccccc1C(CC(=O)O)NC(=O)C2=CC(=O)N(N2)c 3ccccc3F; Cc1ccccc1[CH](CC(O)=O)NC(=O)C2 =CC(=O)N(N2)c3ccccc3F |
(S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid |
| 40515 | S62 ZINC000001714720 |
2 | C7 H5 N O6 S3 | InChI=1S/C7H5NO6S3/c9-16( 10,11)4-1-2-6-5(3-4)8-7(1 5-6)17(12,13)14/h1-3H,(H, 9,10,11)(H,12,13,14); LPQVEXUZOUXFTH-UHFFFAOYSA-N |
O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O; c1c c2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O; O[S] (=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O |
1,3-benzothiazole-2,5-disulfonic acid |
| 40516 | S63 | 1 | C15 H16 Cl N3 O3 | InChI=1S/C15H16ClN3O3/c1- 15(14(21)22)3-5-19(8-15)1 1(20)6-9-7-18-13-12(9)10( 16)2-4-17-13/h2,4,7H,3,5- 6,8H2,1H3,(H,17,18)(H,21, 22)/t15-/m1/s1; TVSPUBDQAPCPQX-OAHLLOKOSA-N |
CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C( =O)O; C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(C l)c23)C(O)=O; C[C@]1(CCN(C1)C(=O)Cc2c[nH ]c3c2c(ccn3)Cl)C(=O)O; CC1(CCN(C1)C(=O)C c1c[NH]c2nccc(Cl)c21)C(=O)O; C[C@]1(CCN( C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O |
(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid |
| 40517 | S64 | 1 | C14 H17 N O S | InChI=1S/C14H17NOS/c1-16- 11-4-2-10(3-5-11)14-12-7- 9-17-13(12)6-8-15-14/h2-5 ,12-13H,6-9H2,1H3/t12-,13 +/m0/s1; UUZJLPGKBGVKQC-QWHCGFSZSA-N |
COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3; CO c1ccc(cc1)C2=NCCC3C2CCS3; COc1ccc(cc1)C2 =NCC[C@H]3SCC[C@H]23; COc1ccc(cc1)C2=NCC [CH]3SCC[CH]23 |
(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine |
| 40518 | S65 ZINC000002382701 |
1 | C10 H5 Cl7 O | InChI=1S/C10H5Cl7O/c11-3- 1-2(4-5(3)18-4)9(15)7(13) 6(12)8(1,14)10(9,16)17/h1 -5H/t1-,2+,3+,4+,5-,8+,9- /m0/s1; ZXFXBSWRVIQKOD-WOBUKFROSA-N |
C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl) Cl)Cl)Cl; Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[ C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(Cl)C l)Cl; [C@@H]12[C@@H]([C@H]([C@H]3[C@@H]1 O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)C l)Cl; Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(C l)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl |
heptachlor endo-epoxide; (1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene |
| 40519 | S68 ZINC000103600799 |
2 | C9 H6 Cl6 O3 S | InChI=1S/C9H6Cl6O3S/c10-5 -6(11)8(13)4-2-18-19(16)1 7-1-3(4)7(5,12)9(8,14)15/ h3-4H,1-2H2/t3-,4+,7-,8+, 19+; RDYMFSUJUZBWLH-BEJSPLBDSA-N |
ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C @@H]3[C@@]1(Cl)C2(Cl)Cl; C1[C@@H]2[C@H]( COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl) Cl)Cl)Cl; ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](= O)OC[CH]3[C]1(Cl)C2(Cl)Cl; C1C2C(COS(=O) O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
endosulfan; 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide; (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide |
| 40520 | S69 ZINC000095921077 |
1 | C17 H18 N2 O4 | InChI=1S/C17H18N2O4/c1-11 -6-13(20)9-16(21)15(11)10 -18-19-17(22)8-12-4-3-5-1 4(7-12)23-2/h3-7,9-10,20- 21H,8H2,1-2H3,(H,19,22)/b 18-10+; BVOFXQXPHVPLFB-VCHYOVAHSA-N |
Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O; C c1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O; COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1; C Oc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1; O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2 |
N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide |
| 40521 | S6B | 1 | C10 H9 Cl N2 O | InChI=1S/C10H9ClN2O/c11-9 -5-8(6-14)1-2-10(9)13-4-3 -12-7-13/h1-5,7,14H,6H2; GOZGKDDBSIDBIJ-UHFFFAOYSA-N |
OCc1ccc(n2ccnc2)c(Cl)c1; c1cc(c(cc1CO)Cl )n2ccnc2 |
3-chloranyl-4-imidazol-1-yl-benzaldehyde |
| 40522 | S6C | 1 | C12 H15 N5 O2 | InChI=1S/C12H15N5O2/c18-9 (19)4-8-2-1-3-17(5-8)12-1 0-11(14-6-13-10)15-7-16-1 2/h6-8H,1-5H2,(H,18,19)(H ,13,14,15,16)/t8-/m0/s1; OHVACHOAZRWEJX-QMMMGPOBSA-N |
OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23; O= C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12; c1[nH]c 2c(n1)ncnc2N3CCCC(C3)CC(=O)O; c1[nH]c2c( n1)ncnc2N3CCC[C@H](C3)CC(=O)O; OC(=O)C[C @@H]1CCCN(C1)c2ncnc3nc[nH]c23 |
[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid |
| 40523 | S6D CHEMBL4549658 DB19163 |
2 | C16 H19 F3 N4 O2 | InChI=1S/C16H19F3N4O2/c1- 8-2-3-23(8)15-20-12(16(17 ,18)19)5-13(21-15)22-6-10 -9(4-14(24)25)11(10)7-22/ h5,8-11H,2-4,6-7H2,1H3,(H ,24,25)/t8-,9-,10-,11+/m0 /s1; MDUYWDNWFXSMJJ-XWLWVQCSSA-N |
C[C@H]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[C@@H] 4[C@H](C3)C4CC(O)=O; CC1CCN1c2nc(cc(n2)N 3CC4C(C3)C4CC(=O)O)C(F)(F)F; C[C@H]1CCN1 c2nc(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O) C(F)(F)F; C[CH]1CCN1c2nc(cc(n2)C(F)(F)F) N3C[CH]4[CH](C3)C4CC(O)=O |
2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
| 40524 | S6E | 1 | C10 H6 Cl8 | InChI=1S/C10H6Cl8/c11-3-1 -2-4(5(3)12)9(16)7(14)6(1 3)8(2,15)10(9,17)18/h2-5H ,1H2/t2-,3-,4-,5-,8-,9+/m 1/s1; BIWJNBZANLAXMG-ISYKBROGSA-N |
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C l)Cl)Cl; C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl )Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl) Cl; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C( =C(Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@@H]1C[C@ @H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@ @]2(Cl)C3(Cl)Cl)Cl |
(-)cis-chlordane; (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene; (1S,2R,3aR,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene |
| 40525 | S6F | 0 | C11 H12 Cl N O2 | InChI=1S/C11H12ClNO2/c1-8 (15)13-10(7-14)6-9-4-2-3- 5-11(9)12/h2-5,7,10H,6H2, 1H3,(H,13,15)/t10-/m0/s1; SQWFVCDBFWOPNV-JTQLQIEISA-N |
CC(=O)N[C@@H](Cc1ccccc1Cl)C=O; CC(=O)N[C H](Cc1ccccc1Cl)C=O; CC(=O)NC(Cc1ccccc1Cl )C=O |
~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide |
| 40526 | S6G ZINC000001609814 |
0 | C10 H14 N5 O6 P S | InChI=1S/C10H14N5O6PS/c11 -10-13-8-7(9(23)14-10)12- 3-15(8)6-1-4(16)5(21-6)2- 20-22(17,18)19/h3-6,16H,1 -2H2,(H2,17,18,19)(H3,11, 13,14,23)/t4-,5+,6+/m0/s1; YIPMDIYPXBPBNC-KVQBGUIXSA-N |
S=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O) (O)O; NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O) [CH](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=S )N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O) O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C (NC2=S)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O 3)COP(=O)(O)O)O)N=C(NC2=S)N |
6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE |
| 40527 | S6H ZINC000001648336 |
2 | C10 H6 Cl8 | InChI=1S/C10H6Cl8/c11-3-1 -2-4(5(3)12)9(16)7(14)6(1 3)8(2,15)10(9,17)18/h2-5H ,1H2/t2-,3-,4-,5-,8-,9+/m 0/s1; BIWJNBZANLAXMG-KMMBHOGFSA-N |
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)C l)Cl)Cl; C1[C@H]2[C@@H]([C@H]([C@H]1Cl)C l)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl ; Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C (Cl)[C]2(Cl)C3(Cl)Cl)Cl; Cl[C@H]1C[C@H]2 [C@@H]([C@H]1Cl)[C@@]3(Cl)C(=C(Cl)[C@]2( Cl)C3(Cl)Cl)Cl |
(+)cis-chlordane; (1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene; (1R,2S,3aS,4S,7R,7aS)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene |
| 40528 | S6I CHEMBL1615215 |
1 | C12 H17 N3 O3 S | InChI=1S/C12H17N3O3S/c13- 19(17,18)11-7-5-10(6-8-11 )15-12(16)14-9-3-1-2-4-9/ h5-9H,1-4H2,(H2,13,17,18) (H2,14,15,16); QRZYENXYGGOPSS-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1; O= C(Nc1ccc(cc1)S(=O)(=O)N)NC2CCCC2; c1cc(c cc1NC(=O)NC2CCCC2)S(=O)(=O)N |
4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide |
| 40529 | S6J CHEMBL4760155 |
2 | C17 H19 F3 N4 O2 | InChI=1S/C17H19F3N4O2/c1- 8-14(26)6-24(8)16-9(3-21) 13(17(18,19)20)2-15(22-16 )23-4-10-11(5-23)12(10)7- 25/h2,8,10-12,14,25-26H,4 -7H2,1H3/t8-,10-,11+,12+, 14+/m0/s1; GRYXXSZANMHFDN-QTSITOFLSA-N |
CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)( F)F)C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2) N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O; C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N 3C[CH]4C(CO)[CH]4C3; C[C@H]1[C@H](O)CN1c 2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@ @H]4C3 |
6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
| 40530 | S6K | 2 | C27 H25 Cl N4 O3 S | InChI=1S/C27H25ClN4O3S/c1 -18-13-32(24-12-30-11-19- 4-2-3-5-22(19)24)25(33)27 (18)16-31(14-20-6-7-21(28 )10-23(20)27)36(34,35)17- 26(15-29)8-9-26/h2-7,10-1 2,18H,8-9,13-14,16-17H2,1 H3/t18-,27-/m0/s1; WAAAIQKYRCBKNL-MYUZEXMDSA-N |
C[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl) S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6; CC1 CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC 4(CC4)C#N)c5cncc6c5cccc6; C[CH]1CN(C(=O) [C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC 4)C#N)c5cncc6ccccc56; C[C@H]1CN(C(=O)[C@ @]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4 )C#N)c5cncc6ccccc56; N#CC1(CC1)CS(=O)(=O )N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2C)c1cncc 2ccccc21 |
1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
| 40531 | S6L CHEMBL3422658 ZINC000231375033 |
1 | C24 H21 N5 O2 | InChI=1S/C24H21N5O2/c25-1 3-21-20-12-19(31-18-8-6-1 7(7-9-18)28-23(30)14-26)1 0-11-22(20)29(24(21)27)15 -16-4-2-1-3-5-16/h1-12H,1 4-15,26-27H2,(H,28,30); RVTAACJVJXEMFR-UHFFFAOYSA-N |
NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C #N)c3c2)cc1; c1ccc(cc1)Cn2c3ccc(cc3c(c2N )C#N)Oc4ccc(cc4)NC(=O)CN |
2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide |
| 40532 | S6M | 0 | C20 H31 N6 O9 P | InChI=1S/C20H31N6O9P/c1-1 9(2)7-11(8-20(3,4)26(19)3 0)25-9-12(22-23-25)15-16( 28)13(10-34-36(31,32)33)3 5-17(15)24-6-5-14(27)21-1 8(24)29/h5-6,9,11,13,15-1 7,28,30H,7-8,10H2,1-4H3,( H,21,27,29)(H2,31,32,33)/ t13-,15-,16-,17-/m1/s1; YUAIZSADZZEHSX-MWQQHZPXSA-N |
CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH]( O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4 =O; CC1(CC(CC(N1O)(C)C)n2cc(nn2)C3C(C(OC 3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C; CC1(CC (CC(N1O)(C)C)n2cc(nn2)[C@@H]3[C@@H]([C@H ](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C ; CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[C@@H]3[ C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=C C(=O)NC4=O |
[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate |
| 40533 | S6N | 1 | C15 H18 N4 O3 | InChI=1S/C15H18N4O3/c1-15 (2)5-3-9(14(21)22)7-19(15 )13(20)11-10-4-6-16-12(10 )18-8-17-11/h4,6,8-9H,3,5 ,7H2,1-2H3,(H,21,22)(H,16 ,17,18)/t9-/m0/s1; LHAVLCJMCJXCKW-VIFPVBQESA-N |
CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O) C; CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc 23)C(O)=O; O=C(c1ncnc2[NH]ccc21)N1CC(CCC 1(C)C)C(=O)O; CC1(C)CC[CH](CN1C(=O)c2ncn c3[nH]ccc23)C(O)=O; CC1(CC[C@@H](CN1C(=O )c2c3cc[nH]c3ncn2)C(=O)O)C |
(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid |
| 40534 | S6O | 1 | C23 H27 Cl N4 O2 S | InChI=1S/C23H27ClN4O2S/c1 -23(2,30-16-10-8-15(24)9- 11-16)22(29)28(4)13-12-27 (3)18-6-5-7-19-17(18)14-2 0(31-19)21(25)26/h5-11,14 H,12-13H2,1-4H3,(H3,25,26 ); WWBHPHFJJFVXBN-UHFFFAOYSA-N |
CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C) (C)Oc3ccc(Cl)cc3; CC(C)(C(=O)N(C)CCN(C)c 1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl; [H]/ N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)( C)Oc3ccc(cc3)Cl)\N |
~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide |
| 40535 | S6P DB02548 ZINC000002516111 |
45 | C6 H15 O9 P | InChI=1S/C6H15O9P/c7-1-3( 8)5(10)6(11)4(9)2-15-16(1 2,13)14/h3-11H,1-2H2,(H2, 12,13,14)/t3-,4+,5+,6+/m0 /s1; GACTWZZMVMUKNG-SLPGGIOYSA-N |
O=P(O)(O)OCC(O)C(O)C(O)C(O)CO; OC[CH](O) [CH](O)[CH](O)[CH](O)CO[P](O)(O)=O; OC[C @H](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)O; C ([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O) O)O)O)O)O |
D-SORBITOL-6-PHOSPHATE; 1-O-PHOSPHONO-D-GLUCITOL; D-GLUCITOL-6-PHOSPHATE |
| 40536 | S6Q CHEMBL368698 ZINC000028132342 |
1 | C23 H22 N2 O3 S | InChI=1S/C23H22N2O3S/c26- 29(27,20-10-5-2-6-11-20)2 5-16-14-21-22(25)12-7-13- 23(21)28-17-15-24-18-19-8 -3-1-4-9-19/h1-14,16,24H, 15,17-18H2; WWCIYLXNRVTMRO-UHFFFAOYSA-N |
c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4c cccc4; O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)c ccc12)c4ccccc4 |
~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine |
| 40537 | S6R | 1 | C34 H31 Cl N2 O5 | InChI=1S/C34H31ClN2O5/c35 -29-8-4-7-28(22-29)26-11- 13-27(14-12-26)32(39)37-1 9-17-34(18-20-37,33(40)41 )36-31(38)21-24-9-15-30(1 6-10-24)42-23-25-5-2-1-3- 6-25/h1-16,22H,17-21,23H2 ,(H,36,38)(H,40,41); GRMOWKNKIVEDRP-UHFFFAOYSA-N |
c1ccc(cc1)COc2ccc(cc2)CC(=O)NC3(CCN(CC3) C(=O)c4ccc(cc4)c5cccc(c5)Cl)C(=O)O; OC(= O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3 )NC(=O)Cc4ccc(OCc5ccccc5)cc4 |
1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid |
| 40538 | S6S CHEMBL4754053 |
2 | C18 H19 F3 N4 O3 | InChI=1S/C18H19F3N4O3/c1- 8-14(26)7-25(8)17-10(4-22 )13(18(19,20)21)3-15(23-1 7)24-5-11-9(2-16(27)28)12 (11)6-24/h3,8-9,11-12,14, 26H,2,5-7H2,1H3,(H,27,28) /t8-,9-,11-,12+,14+/m0/s1; BMYWDILFDVCFJX-GMEDAVPMSA-N |
C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F )N3C[C@H]4[C@@H](C3)C4CC(O)=O; CC1C(CN1c 2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F) C#N)O; C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[ C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O; C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F) N3C[CH]4[CH](C3)C4CC(O)=O |
2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
| 40539 | S6T CHEMBL1867271 ZINC000002531043 |
2 | C17 H26 Cl N O2 | InChI=1S/C17H26ClNO2/c1-4 -11-21-12-10-19(16(20)13- 18)17-14(5-2)8-7-9-15(17) 6-3/h7-9H,4-6,10-13H2,1-3 H3; YLPGTOIOYRQOHV-UHFFFAOYSA-N |
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC; CCCOCCN (c1c(cccc1CC)CC)C(=O)CCl |
pretilachlor; 2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide; 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide |
| 40540 | S6U | 1 | C12 H12 N4 O4 | InChI=1S/C12H12N4O4/c17-1 1(19-5-3-16-4-6-20-12(16) 18)9-8-1-2-13-10(8)15-7-1 4-9/h1-2,7H,3-6H2,(H,13,1 4,15); RHERHAVCXHCXQJ-UHFFFAOYSA-N |
O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21; O=C1O CCN1CCOC(=O)c2ncnc3[nH]ccc23; c1c[nH]c2c 1c(ncn2)C(=O)OCCN3CCOC3=O |
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate |
| 40541 | S6V CHEMBL1372697 ZINC000000179057 |
4 | C13 H17 N3 O2 | InChI=1S/C13H17N3O2/c17-1 2-7-4-9-16(12)10-8-14-13( 18)15-11-5-2-1-3-6-11/h1- 3,5-6H,4,7-10H2,(H2,14,15 ,18); OYRHWZOYGOUXNC-UHFFFAOYSA-N |
c1ccc(cc1)NC(=O)NCCN2CCCC2=O; O=C(NCCN1C CCC1=O)Nc2ccccc2 |
1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea |
| 40542 | S6W ZINC000001532157 |
1 | C12 H4 Cl2 F6 N4 O S | InChI=1S/C12H4Cl2F6N4OS/c 13-5-1-4(11(15,16)17)2-6( 14)8(5)24-10(22)9(7(3-21) 23-24)26(25)12(18,19)20/h 1-2H,22H2/t26-/m1/s1; ZOCSXAVNDGMNBV-AREMUKBSSA-N |
Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc( cc2Cl)C(F)(F)F; Nc1n(nc(C#N)c1[S@@](=O)C (F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F; c1c(cc (c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)C l)C(F)(F)F |
fipronil; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile; 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile; 5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulphinyl pyrazole; 5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-[(~{R})-trifluoromethylsulfinyl]pyrazole-3-carbonitrile |
| 40543 | S6X | 1 | C21 H20 Cl N3 O2 S | InChI=1S/C21H20ClN3O2S/c1 -21(2,27-17-8-6-15(22)7-9 -17)20(26)25-16-5-3-4-13( 10-16)14-11-18(19(23)24)2 8-12-14/h3-12H,1-2H3,(H3, 23,24)(H,25,26); UNSWMHORLVWMFZ-UHFFFAOYSA-N |
CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc 3ccc(cc3)Cl; [H]/N=C(/c1cc(cs1)c2cccc(c2 )NC(=O)C(C)(C)Oc3ccc(cc3)Cl)\N; CC(C)(Oc 1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N )=N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide |
| 40544 | S6Y ZINC000004384241 |
4 | C9 H12 N2 O3 | InChI=1S/C9H12N2O3/c1-5(2 )3-6-4-7(8(12)13)11-9(14) 10-6/h4-5H,3H2,1-2H3,(H,1 2,13)(H,10,11,14); WDIFSCKLWBVBLR-UHFFFAOYSA-N |
CC(C)CC1=NC(=O)NC(=C1)C(=O)O; CC(C)CC1=N C(=O)NC(=C1)C(O)=O |
6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid |
| 40545 | S6Z CHEMBL1080648 ZINC000005442490 |
1 | C15 H18 Cl2 N2 O3 | InChI=1S/C15H18Cl2N2O3/c1 -8(2)21-12-7-11(9(16)6-10 (12)17)19-14(20)22-13(18- 19)15(3,4)5/h6-8H,1-5H3; CHNUNORXWHYHNE-UHFFFAOYSA-N |
CC(C)Oc1cc(c(cc1Cl)Cl)N2C(=O)OC(=N2)C(C) (C)C; CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c( Cl)cc1Cl |
oxadiazon; 3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one; 5-(tert-butyl)-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one |
| 40546 | S70 ZINC000005829467 |
1 | C4 H10 O9 P2 | InChI=1S/C4H10O9P2/c5-3(1 -13-15(10,11)12)4(6)2-14( 7,8)9/h3,5H,1-2H2,(H2,7,8 ,9)(H2,10,11,12)/t3-/m0/s 1; ISHNYNQEXZYUQN-VKHMYHEASA-N |
C([C@@H](C(=O)CP(=O)(O)O)O)OP(=O)(O)O; C (C(C(=O)CP(=O)(O)O)O)OP(=O)(O)O; O=P(O)( O)OCC(O)C(=O)CP(=O)(O)O; O[CH](CO[P](O)( O)=O)C(=O)C[P](O)(O)=O; O[C@@H](CO[P](O) (O)=O)C(=O)C[P](O)(O)=O |
3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID |
| 40547 | S71 CHEMBL3262026 ZINC000098209390 |
8 | C22 H28 N6 | InChI=1S/C22H28N6/c1-14-5 -19(27-21(24)7-14)4-3-16- 9-18(13-26-12-16)17(11-23 )10-20-6-15(2)8-22(25)28- 20/h5-9,12-13,17H,3-4,10- 11,23H2,1-2H3,(H2,24,27)( H2,25,28)/t17-/m0/s1; HKLFDCGBVFYQPQ-KRWDZBQOSA-N |
Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)c c(N)n3)c1; Cc1cc(nc(c1)N)CCc2cc(cnc2)C(C c3cc(cc(n3)N)C)CN; Cc1cc(N)nc(CCc2cncc(c 2)[C@H](CN)Cc3cc(C)cc(N)n3)c1; Cc1cc(nc( c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C) CN; n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc (c3)C)CN)C |
(R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine |
| 40548 | S72 | 4 | C29 H35 F N6 O3 | InChI=1S/C29H35FN6O3/c1-2 0-28(33-34-36(20)18-22-6- 4-3-5-7-22)29(39)32-25-14 -10-21(11-15-25)16-27(38) 35(19-26(37)31-2)17-23-8- 12-24(30)13-9-23/h3-9,12- 13,21,25H,10-11,14-19H2,1 -2H3,(H,31,37)(H,32,39)/t 21-,25+; VLFIXXJBXZWQID-IVHGUIJPSA-N |
CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@ H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C; Cc1c(n nn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4 ccc(cc4)F)CC(=O)NC; CNC(=O)CN(Cc1ccc(F)c c1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4 ccccc4)c3C; Cc1c(nnn1Cc2ccccc2)C(=O)NC3C CC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC |
1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 40549 | S73 | 1 | C19 H20 F3 N3 O4 | InChI=1S/C19H20F3N3O4/c20 -19(21,22)29-17-5-1-13(2- 6-17)10-24-8-7-16(11-24)2 3-15-4-3-14(12-26)18(9-15 )25(27)28/h1-6,9,16,23,26 H,7-8,10-12H2/t16-/m0/s1; BFPNKWNLPSACDB-INIZCTEOSA-N |
c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+] (=O)[O-])CO)OC(F)(F)F; OCc1ccc(N[CH]2CCN (C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O ; OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F )cc3)cc1[N+]([O-])=O; [N+](c1c(CO)ccc(c1 )NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O ; c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O )[O-])CO)OC(F)(F)F |
(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
| 40550 | S74 CHEMBL3401634 ZINC000263621138 |
2 | C30 H32 N2 O4 | InChI=1S/C30H32N2O4/c33-2 6(34)16-13-21-11-14-24(15 -12-21)36-25-17-19-32(20- 18-25)30(35)31-29-27(22-7 -3-1-4-8-22)28(29)23-9-5- 2-6-10-23/h1-12,14-15,25, 27-29H,13,16-20H2,(H,31,3 5)(H,33,34)/t27-,28+,29+; VQQDJLMIDZHNMF-WLNZHLEZSA-N |
c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC 3)Oc4ccc(cc4)CCC(=O)O)c5ccccc5; c1ccc(cc 1)C2C(C2NC(=O)N3CCC(CC3)Oc4ccc(cc4)CCC(= O)O)c5ccccc5; OC(=O)CCc1ccc(O[CH]2CCN(CC 2)C(=O)N[CH]3[CH]([CH]3c4ccccc4)c5ccccc5 )cc1; OC(=O)CCc1ccc(O[C@H]2CCN(CC2)C(=O) N[C@@H]3[C@H]([C@H]3c4ccccc4)c5ccccc5)cc 1; O=C(NC3C(c1ccccc1)C3c2ccccc2)N5CCC(Oc 4ccc(cc4)CCC(=O)O)CC5 |
3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid |
| 40551 | S76 ZINC000001569825 |
2 | C5 H7 N3 O2 | InChI=1S/C5H7N3O2/c1-6-3- 2-4(9)8-5(10)7-3/h2H,1H3, (H3,6,7,8,9,10); ISUVRRPGXQIRDM-UHFFFAOYSA-N |
CNC1=CC(=O)NC(=O)N1 | 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE |
| 40552 | S77 CHEMBL4462495 ZINC000231368546 |
6 | C18 H19 F N6 | InChI=1S/C18H19FN6/c1-24- 12-22-23-17(24)13-6-9-25( 10-7-13)18-15(3-2-8-20-18 )14-4-5-16(19)21-11-14/h2 -5,8,11-13H,6-7,9-10H2,1H 3; AJIAMIPUWJQSPR-UHFFFAOYSA-N |
Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F; Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4 |
2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine |
| 40553 | S78 | 1 | C28 H38 N3 O3 | InChI=1S/C28H37N3O3/c1-28 (2,3)34-27(32)31-16-8-11- 23(21-31)19-29-15-18-33-2 6-13-7-12-25-24(26)14-17- 30(25)20-22-9-5-4-6-10-22 /h4-7,9-10,12-14,17,23,29 H,8,11,15-16,18-21H2,1-3H 3/p+1/t23-/m1/s1; JFPVRNAGSDCRRM-HSZRJFAPSA-O |
CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc 3c2ccn3Cc4ccccc4; CC(C)(C)OC(=O)N1CCC[C@ H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1 ; CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cc cc3n(Cc4ccccc4)ccc23)C1; CC(C)(C)OC(=O)N 1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4 ccccc4 |
2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium; [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium |
| 40554 | S79 DB08512 ZINC000016052484 |
1 | C20 H16 N6 O | InChI=1S/C20H16N6O/c21-19 -23-15-9-17-16(8-14(15)18 (27)26-19)24-20(25-17)22- 10-12-6-3-5-11-4-1-2-7-13 (11)12/h1-9H,10H2,(H2,22, 24,25)(H3,21,23,26,27); MCEZMMDIEXECTI-UHFFFAOYSA-N |
c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(= O)NC(=N5)N; NC1=Nc2cc3[nH]c(NCc4cccc5ccc cc45)nc3cc2C(=O)N1; O=C1NC(=Nc3c1cc2nc(n c2c3)NCc5c4ccccc4ccc5)N |
6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| 40555 | S7A ZINC000022148031 |
2 | C7 H11 F3 N2 O | InChI=1S/C7H11F3N2O/c8-7( 9,10)5-6(13)12-3-1-11-2-4 -12/h11H,1-5H2; RUISULBDMIMYAZ-UHFFFAOYSA-N |
FC(F)(F)CC(=O)N1CCNCC1; C1CN(CCN1)C(=O)C C(F)(F)F |
3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one |
| 40556 | S7B ZINC000058649390 |
1 | C12 H12 O4 | InChI=1S/C12H12O4/c1-7-3- 2-4-9(11(13)14)10(7)16-12 (15)8-5-6-8/h2-4,8H,5-6H2 ,1H3,(H,13,14); RHIRFUJRCDAPMZ-UHFFFAOYSA-N |
Cc1cccc(c1OC(=O)C2CC2)C(=O)O; O=C(Oc1c(c ccc1C(=O)O)C)C2CC2; Cc1cccc(C(O)=O)c1OC( =O)C2CC2 |
2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid |
| 40557 | S7C | 2 | C28 H27 Cl N4 O3 S | InChI=1S/C28H27ClN4O3S/c1 -2-21-15-33(25-13-31-12-1 9-5-3-4-6-23(19)25)26(34) 28(21)17-32(14-20-7-8-22( 29)11-24(20)28)37(35,36)1 8-27(16-30)9-10-27/h3-8,1 1-13,21H,2,9-10,14-15,17- 18H2,1H3/t21-,28-/m0/s1; BPMHGPSPIBHHKD-KMRXNPHXSA-N |
N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1 )C(=O)N(CC2CC)c1cncc2ccccc21; CCC1CN(C(= O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4) C#N)c5cncc6c5cccc6; CC[CH]1CN(C(=O)[C]12 CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12 CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N )c5cncc6ccccc56; CC[C@H]1CN(C(=O)[C@@]12 CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c 5cncc6c5cccc6 |
1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
| 40558 | S7D ZINC000048232216 |
2 | C10 H15 N3 O2 | InChI=1S/C10H15N3O2/c1-9- 7-12(5-6-15-9)10(14)8-13- 4-2-3-11-13/h2-4,9H,5-8H2 ,1H3/t9-/m0/s1; YJMLTHJLDUBVIC-VIFPVBQESA-N |
C[CH]1CN(CCO1)C(=O)Cn2cccn2; C[C@H]1CN(C CO1)C(=O)Cn2cccn2; CC1CN(CCO1)C(=O)Cn2cc cn2 |
1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone |
| 40559 | S7E | 0 | C26 H32 N12 O5 | InChI=1S/C26H32N12O5/c1-3 5-9-15(28)7-17(35)23(40)3 0-16-8-18(36(2)10-16)24(4 1)33-19-11-38(4)22(32-19) 26(43)34-20-12-37(3)21(31 -20)25(42)29-6-5-14(27)13 -39/h7-14H,5-6,27-28H2,1- 4H3,(H,29,42)(H,30,40)(H, 33,41)(H,34,43)/t14-/m0/s 1; UZFBAFZKKPMVCV-AWEZNQCLSA-N |
Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c( n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N) C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O )Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC [C@H](N)C=O; Cn1cc(cc1C(=O)Nc2cc(n(c2)C) C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC C(C=O)N)C)C)N; Cn1cc(N)cc1C(=O)Nc2cn(C)c (c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4) C(=O)NCC[CH](N)C=O |
4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide |
| 40560 | S7F | 1 | C12 H18 N4 O3 S | InChI=1S/C12H18N4O3S/c1-8 -5-10(6-15-11(8)13)20(18, 19)16-4-2-3-9(7-16)12(14) 17/h5-6,9H,2-4,7H2,1H3,(H 2,13,15)(H2,14,17)/t9-/m0 /s1; YMLLLXRQGHPOSV-VIFPVBQESA-N |
Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C( N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(= O)N; Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2 )C(N)=O; Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H ](C2)C(=O)N; O=S(=O)(c1cc(C)c(N)nc1)N1CC CC(C1)C(N)=O |
(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide |
| 40561 | S7G ZINC000019274807 |
4 | C11 H14 N2 O | InChI=1S/C11H14N2O/c1-8(1 4)13-10-6-9-4-2-3-5-11(9) 12-7-10/h2-5,10,12H,6-7H2 ,1H3,(H,13,14)/t10-/m1/s1; HCEIEGOMGWEGOJ-SNVBAGLBSA-N |
CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@H]1CNc2 ccccc2C1; CC(=O)N[CH]1CNc2ccccc2C1; CC(= O)N[C@@H]1Cc2ccccc2NC1 |
~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide |
| 40562 | S7H | 1 | C12 H17 N3 O6 | InChI=1S/C12H17N3O6/c1-7( 16)2-13-10(17)14(3-8-5-20 -8)12(19)15(11(13)18)4-9- 6-21-9/h7-9,16H,2-6H2,1H3 /t7-,8-,9+/m1/s1; MRWWCVUTOFNJLM-HLTSFMKQSA-N |
C[C@H](CN1C(=O)N(C(=O)N(C1=O)C[C@@H]2CO2 )C[C@H]3CO3)O; C[CH](O)CN1C(=O)N(C[CH]2C O2)C(=O)N(C[CH]3CO3)C1=O; C[C@@H](O)CN1C (=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O ; CC(CN1C(=O)N(C(=O)N(C1=O)CC2CO2)CC3CO3 )O |
1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione |
| 40563 | S7I | 1 | C23 H22 Cl N3 O2 S | InChI=1S/C23H22ClN3O2S/c2 4-17-6-8-19(9-7-17)29-23( 10-1-2-11-23)22(28)27-18- 5-3-4-15(12-18)16-13-20(2 1(25)26)30-14-16/h3-9,12- 14H,1-2,10-11H2,(H3,25,26 )(H,27,28); BSMYIEBMKAPIJY-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2(CCCC2)Oc3ccc(cc3)Cl) c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2ccc c(c2)NC(=O)C3(CCCC3)Oc4ccc(cc4)Cl)\N; NC (=N)c1scc(c1)c2cccc(NC(=O)C3(CCCC3)Oc4cc c(Cl)cc4)c2 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclopentane-1-carboxamide |
| 40564 | S7J ZINC000075847370 |
8 | C6 H4 F3 N3 O | InChI=1S/C6H4F3N3O/c7-6(8 ,9)5-11-1-3(2-12-5)4(10)1 3/h1-2H,(H2,10,13); OKRNBFHZDGTDRX-UHFFFAOYSA-N |
c1c(cnc(n1)C(F)(F)F)C(=O)N; NC(=O)c1cnc( nc1)C(F)(F)F |
2-(trifluoromethyl)pyrimidine-5-carboxamide |
| 40565 | S7K CHEMBL3262020 ZINC000098209391 |
4 | C22 H26 N4 | InChI=1S/C22H26N4/c1-15-8 -9-25-19(10-15)7-6-17-4-3 -5-18(13-17)21(23)14-20-1 1-16(2)12-22(24)26-20/h3- 5,8-13,21H,6-7,14,23H2,1- 2H3,(H2,24,26)/t21-/m0/s1; NRRPWROZZNIOKD-NRFANRHFSA-N |
Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc( N)n3)c1; n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc( N)cc(c3)C)C; Cc1ccnc(c1)CCc2cccc(c2)C(Cc 3cc(cc(n3)N)C)N; Cc1ccnc(c1)CCc2cccc(c2) [C@H](Cc3cc(cc(n3)N)C)N; Cc1ccnc(CCc2ccc c(c2)[CH](N)Cc3cc(C)cc(N)n3)c1 |
(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine |
| 40566 | S7L CHEMBL224221 ZINC000000967524 |
1 | C24 H22 N2 | InChI=1S/C24H22N2/c1-3-7- 21(8-4-1)19-25-15-11-23(1 2-16-25)24-13-17-26(18-14 -24)20-22-9-5-2-6-10-22/h 1-18H,19-20H2/q+2; LUAZZOXZPVVGSO-UHFFFAOYSA-N |
c1ccc(cc1)C[n+]2ccc(cc2)c3cc[n+](cc3)Cc4 ccccc4; C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+] (Cc4ccccc4)cc3 |
1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium |
| 40567 | S7M ZINC000013522390 |
3 | C16 H25 N6 O5 S | InChI=1S/C16H24N6O5S/c1-2 -28(4-3-8(17)16(25)26)5-9 -11(23)12(24)15(27-9)22-7 -21-10-13(18)19-6-20-14(1 0)22/h6-9,11-12,15,23-24H ,2-5,17H2,1H3,(H2-,18,19, 20,25,26)/p+1/t8-,9+,11+, 12+,15+,28-/m0/s1; UBQZUBPODLPCFG-XIFWJBDBSA-O |
CC[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O )C(N)CC[S+](CC)CC3OC(n2cnc1c(ncnc12)N)C( O)C3O; CC[S+](CC[CH](N)C(O)=O)C[CH]1O[CH ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC[S+] (CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N )O)O; CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[ C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
[(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium; S-ADENOSYL ETHIONINE |
| 40568 | S7N | 1 | C22 H33 N3 O5 S | InChI=1S/C22H33N3O5S/c1-1 4(2)19(25-22(29)30-13-17- 9-7-6-8-10-17)21(28)23-15 (3)20(27)24-18(16(4)26)11 -12-31-5/h6-10,14-15,18-1 9H,11-13H2,1-5H3,(H,23,28 )(H,24,27)(H,25,29)/t15-, 18-,19+/m0/s1; XQQSDBOJVLTWFC-ZYSHUDEJSA-N |
CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@H](NC(=O) [C@H](C)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C )C)C(C)=O; C[C@@H](C(=O)N[C@@H](CCSC)C(= O)C)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1; CC(C)C(C(=O)NC(C)C(=O)NC(CCSC)C(=O)C)NC (=O)OCc1ccccc1 |
(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate; Z-VAM-FMK; zVAM.fmk |
| 40569 | S7O | 1 | C10 H11 N4 O4 | InChI=1S/C10H10N4O4/c1-13 (5-8(15)16)9(17)6-2-3-7-1 1-12-10(18)14(7)4-6/h2-4H ,5H2,1H3,(H2,12,15,16,18) /p+1; FPESGUDHYYBDOL-UHFFFAOYSA-O |
CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1; O= C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1; CN(C C(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2 |
2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid |
| 40570 | S7P ZINC000263620973 |
1 | C7 H15 O10 P | InChI=1S/C7H15O10P/c8-2-7 (12)6(11)4(10)5(17-7)3(9) 1-16-18(13,14)15/h3-6,8-1 2H,1-2H2,(H2,13,14,15)/t3 -,4-,5-,6+,7-/m1/s1; RKCHIPUTSFLEHR-BNWJMWRWSA-N |
C([C@H]([C@@H]1[C@H]([C@@H]([C@](O1)(CO) O)O)O)O)OP(=O)(O)O; OC[C@@]1(O)O[C@H]([C @H](O)CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O =P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O; OC[C]1 (O)O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH ]1O; C(C(C1C(C(C(O1)(CO)O)O)O)O)OP(=O)(O )O |
1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose; 1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose; 1-C-(hydroxymethyl)-6-O-phosphono-D-altrose; 1-C-(hydroxymethyl)-6-O-phosphono-altrose |
| 40571 | S7Q | 1 | C22 H33 N3 O5 S | InChI=1S/C22H33N3O5S/c1-1 4(2)19(25-22(29)30-13-17- 9-7-6-8-10-17)21(28)23-15 (3)20(27)24-18(16(4)26)11 -12-31-5/h6-10,14-15,18-1 9H,11-13H2,1-5H3,(H,23,28 )(H,24,27)(H,25,29)/t15-, 18-,19+/m1/s1; XQQSDBOJVLTWFC-LZQZEXGQSA-N |
CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)O Cc1ccccc1)C(C)C)C(C)=O; CSCC[C@@H](NC(=O )[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1) C(C)C)C(C)=O; CC(C)C(C(=O)NC(C)C(=O)NC(C CSC)C(=O)C)NC(=O)OCc1ccccc1; C[C@H](C(=O )N[C@H](CCSC)C(=O)C)NC(=O)[C@H](C(C)C)NC (=O)OCc1ccccc1 |
(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate; zVAM.fmk |
| 40572 | S7R | 1 | C23 H24 Cl N5 O S | InChI=1S/C23H24ClN5OS/c24 -17-4-6-18(7-5-17)29-23(8 -10-27-11-9-23)22(30)28-1 9-3-1-2-15(12-19)16-13-20 (21(25)26)31-14-16/h1-7,1 2-14,27,29H,8-11H2,(H3,25 ,26)(H,28,30); NWVQLOGJVFRATP-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2(CCNCC2)Nc3ccc(cc3)Cl )c4cc(sc4)C(=N)N; [H]/N=C(\c1cc(cs1)c2cc cc(c2)NC(=O)C3(CCNCC3)Nc4ccc(cc4)Cl)/N; NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Nc 4ccc(Cl)cc4)c2 |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-[(4-chlorophenyl)amino]piperidine-4-carboxamide |
| 40573 | S7S ZINC000000557550 |
5 | C7 H13 N5 O | InChI=1S/C7H13N5O/c1-3-5- 6(13)8-7-9-11-12(4-2)10-7 /h3-5H2,1-2H3,(H,8,10,13); DUUFAOAFBKVYMI-UHFFFAOYSA-N |
CCCC(=O)Nc1nnn(n1)CC; CCCC(=O)Nc1nnn(CC) n1 |
~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide |
| 40574 | S7T CHEMBL5094765 |
2 | C19 H23 N3 O4 | InChI=1S/C19H23N3O4/c1-4- 15-17(12(3)23)11(2)20-18( 15)19(25)21-14-7-5-6-13(1 0-14)8-9-16(24)22-26/h5-7 ,10,20,26H,4,8-9H2,1-3H3, (H,21,25)(H,22,24); JZECKTZTLWIBPJ-UHFFFAOYSA-N |
CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO) C)C(=O)C; CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc 2cccc(CCC(=O)NO)c2 |
4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide; 4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide |
| 40575 | S7U | 2 | C27 H25 Cl N4 O3 S | InChI=1S/C27H25ClN4O3S/c2 8-21-7-6-20-15-31(36(34,3 5)18-26(16-29)9-10-26)17- 27(23(20)12-21)8-3-11-32( 25(27)33)24-14-30-13-19-4 -1-2-5-22(19)24/h1-2,4-7, 12-14H,3,8-11,15,17-18H2/ t27-/m1/s1; KBMBYPWORLDFDP-HHHXNRCGSA-N |
c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CN(Cc5c 4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N; Clc1ccc 2CN(C[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1 )[S](=O)(=O)CC6(CC6)C#N; Clc1ccc2CN(C[C] 3(CCCN(C3=O)c4cncc5ccccc45)c2c1)[S](=O)( =O)CC6(CC6)C#N; c1ccc2c(c1)cncc2N3CCCC4( C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6) C#N; N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2 C2(CCCN(C2=O)c2cncc3ccccc32)C1 |
1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
| 40576 | S7V ZINC000019851665 |
2 | C12 H17 N O2 | InChI=1S/C12H17NO2/c14-10 -12-9-13(6-7-15-12)8-11-4 -2-1-3-5-11/h1-5,12,14H,6 -10H2/t12-/m1/s1; WQNIKIMRIXHNFF-GFCCVEGCSA-N |
c1(ccccc1)CN2CCOC(CO)C2; OC[CH]1CN(CCO1) Cc2ccccc2; OC[C@H]1CN(CCO1)Cc2ccccc2; c1 ccc(cc1)CN2CCOC(C2)CO; c1ccc(cc1)CN2CCO[ C@H](C2)CO |
[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol |
| 40577 | S7W CHEMBL235993 ZINC000000119895 |
1 | C8 H9 F N2 O3 | InChI=1S/C8H9FN2O3/c9-5-4 -11(6-2-1-3-14-6)8(13)10- 7(5)12/h4,6H,1-3H2,(H,10, 12,13)/t6-/m1/s1; WFWLQNSHRPWKFK-ZCFIWIBFSA-N |
C1CC(OC1)N2C=C(C(=O)NC2=O)F; C1C[C@@H](O C1)N2C=C(C(=O)NC2=O)F; FC1=CN([C@H]2CCCO 2)C(=O)NC1=O; FC1=CN([CH]2CCCO2)C(=O)NC1 =O |
TEGAFUR |
| 40578 | S7X CHEMBL5219728 |
1 | C22 H21 Cl F N5 O3 | InChI=1S/C22H21ClFN5O3/c2 3-15-7-3-5-13(19(15)24)11 -26-22(32)17-9-4-10-28(17 )18(30)12-29-16-8-2-1-6-1 4(16)20(27-29)21(25)31/h1 -3,5-8,17H,4,9-12H2,(H2,2 5,31)(H,26,32)/t17-/m0/s1; CNXBYALMVOPTMF-KRWDZBQOSA-N |
c1ccc2c(c1)c(nn2CC(=O)N3CCCC3C(=O)NCc4cc cc(c4F)Cl)C(=O)N; c1ccc2c(c1)c(nn2CC(=O) N3CCC[C@H]3C(=O)NCc4cccc(c4F)Cl)C(=O)N; NC(=O)c1nn(CC(=O)N2CCC[CH]2C(=O)NCc3cccc (Cl)c3F)c4ccccc14; NC(=O)c1nn(CC(=O)N2CC C[C@H]2C(=O)NCc3cccc(Cl)c3F)c4ccccc14; C lc1cccc(CNC(=O)C2CCCN2C(=O)Cn2nc(c3ccccc 32)C(N)=O)c1F |
1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide |
| 40579 | S7Y CHEMBL1110 DB00969 ZINC000013537284 |
10 | C17 H18 N4 O | InChI=1S/C17H18N4O/c1-11- 13(19-10-18-11)9-21-8-7-1 5-16(17(21)22)12-5-3-4-6- 14(12)20(15)2/h3-6,10H,7- 9H2,1-2H3,(H,18,19); JSWZEAMFRNKZNL-UHFFFAOYSA-N |
Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O; Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14 |
alosetron; 5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one |
| 40580 | S7Z | 0 | C14 H6 F4 N2 O4 | InChI=1S/C14H6F4N2O4/c15- 7-1-5(13(21)22)2-8(16)11( 7)19-20-12-9(17)3-6(14(23 )24)4-10(12)18/h1-4H,(H,2 1,22)(H,23,24)/b20-19-; UGNSRBICRLILLW-VXPUYCOJSA-N |
c1c(cc(c(c1F)N=Nc2c(cc(cc2F)C(=O)O)F)F)C (=O)O; c1c(cc(c(c1F)/N=N\c2c(cc(cc2F)C(= O)O)F)F)C(=O)O; OC(=O)c1cc(F)c(N=Nc2c(F) cc(cc2F)C(O)=O)c(F)c1 |
(E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol; [4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol |
| 40581 | S80 DB02090 ZINC000033821511 |
1 | C20 H37 N3 O6 | InChI=1S/C20H37N3O6/c1-14 (2)13-16(15(7-6-11-24)19( 26)22-28)18(25)21-17-8-4- 5-9-23(20(17)27)10-12-29- 3/h14-17,24,28H,4-13H2,1- 3H3,(H,21,25)(H,22,26)/t1 5-,16+,17-/m0/s1; JLEGVELHGVWFGG-BBWFWOEESA-N |
COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H] (CCCO)C(=O)NO)C1=O; CC(C)CC(C(CCCO)C(=O) NO)C(=O)NC1CCCCN(C1=O)CCOC; COCCN1CCCC[C H](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C 1=O; CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C @H]1CCCCN(C1=O)CCOC; O=C(NO)C(CCCO)C(C(= O)NC1C(=O)N(CCOC)CCCC1)CC(C)C |
N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE; A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR |
| 40582 | S81 ZINC000584905668 |
0 | C12 H25 F N4 O5 | InChI=1S/C12H25FN4O5/c13- 6-5(2-14)21-12(7(17)9(6)1 9)22-11-4(16)1-3(15)8(18) 10(11)20/h3-12,18-20H,1-2 ,14-17H2/t3-,4+,5-,6-,7-, 8+,9+,10-,11-,12-/m1/s1; CRXNRBKQEXVRGM-ITWNYXCASA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O )[CH]2O)[CH](N)[CH](O)[CH]1F; C1C(C(C(C( C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1[C@H ]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C @@H]([C@H]([C@@H]([C@H](O2)CN)F)O)N)O)O) N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@ H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C @@H]1F; C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O) C(N)CC2N)O |
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-glucoside |
| 40583 | S82 CHEMBL1615216 ZINC000064746663 |
2 | C20 H26 N4 O2 | InChI=1S/C20H26N4O2/c1-13 (2)18-22-19(26-23-18)15-8 -10-24(11-9-15)20(25)21-1 7-12-16(17)14-6-4-3-5-7-1 4/h3-7,13,15-17H,8-12H2,1 -2H3,(H,21,25)/t16-,17+/m 1/s1; WYQYSMZPAAVISB-SJORKVTESA-N |
CC(C)c1nc(on1)C2CCN(CC2)C(=O)NC3CC3c4ccc cc4; CC(C)c1noc(n1)[CH]2CCN(CC2)C(=O)N[C H]3C[CH]3c4ccccc4; CC(C)c1noc(n1)[C@H]2C CN(CC2)C(=O)N[C@H]3C[C@@H]3c4ccccc4; O=C (NC2CC2c1ccccc1)N4CCC(c3nc(no3)C(C)C)CC4 ; CC(C)c1nc(on1)C2CCN(CC2)C(=O)N[C@H]3C[ C@@H]3c4ccccc4 |
4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide |
| 40584 | S84 CHEMBL3586662 ZINC000263620501 |
2 | C19 H25 F3 N4 | InChI=1S/C19H25F3N4/c1-13 -8-16(25-18(23)9-13)5-4-1 4-10-15(19(20,21)22)12-17 (11-14)26(3)7-6-24-2/h8-1 2,24H,4-7H2,1-3H3,(H2,23, 25); HEAUHZMVJKXAQR-UHFFFAOYSA-N |
CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F) (F)F; Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCN C)C(F)(F)F |
N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE |
| 40585 | S85 CHEMBL3586663 ZINC000263621367 |
5 | C18 H25 F N4 | InChI=1S/C18H25FN4/c1-13- 8-16(22-18(20)9-13)5-4-14 -10-15(19)12-17(11-14)23( 3)7-6-21-2/h8-12,21H,4-7H 2,1-3H3,(H2,20,22); ZVNKMLXKHZSKMN-UHFFFAOYSA-N |
CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1; C c1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC |
N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE |
| 40586 | S86 | 1 | C24 H22 Cl F2 N3 O2 S | InChI=1S/C24H22ClF2N3O2S/ c25-17-4-6-19(7-5-17)32-2 3(8-10-24(26,27)11-9-23)2 2(31)30-18-3-1-2-15(12-18 )16-13-20(21(28)29)33-14- 16/h1-7,12-14H,8-11H2,(H3 ,28,29)(H,30,31); FYKCFYLMPNUFDD-UHFFFAOYSA-N |
c1cc(cc(c1)NC(=O)C2(CCC(CC2)(F)F)Oc3ccc( cc3)Cl)c4cc(sc4)C(=N)N; NC(=N)c1scc(c1)c 2cccc(NC(=O)C3(CCC(F)(F)CC3)Oc4ccc(Cl)cc 4)c2; [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O) C3(CCC(CC3)(F)F)Oc4ccc(cc4)Cl)\N |
~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexane-1-carboxamide |
| 40587 | S87 CHEMBL399705 |
10 | C18 H19 N3 O | InChI=1S/C18H19N3O/c1-12- 19-9-10-21(12)11-13-7-8-1 6-17(18(13)22)14-5-3-4-6- 15(14)20(16)2/h3-6,9-10,1 3H,7-8,11H2,1-2H3; FELGMEQIXOGIFQ-UHFFFAOYSA-N |
Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O; Cn1c2 CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14; Cn1c 2CC[CH](Cn3ccnc3C)C(=O)c2c4ccccc14 |
ondansetron; 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one |
| 40588 | S88 CHEMBL3233815 ZINC000098209392 |
6 | C25 H27 F N2 O | InChI=1S/C25H27FN2O/c1-18 (23-11-5-8-20-7-2-3-10-24 (20)23)28-14-12-21(13-15- 28)25(29)27-17-19-6-4-9-2 2(26)16-19/h2-11,16,18,21 H,12-15,17H2,1H3,(H,27,29 )/t18-/m1/s1; XJTWGMHOQKGBDO-GOSISDBHSA-N |
CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc c(c4)F; C[CH](N1CC[CH](CC1)C(=O)NCc2cccc (F)c2)c3cccc4ccccc34; C[C@@H](N1CC[C@H]( CC1)C(=O)NCc2cccc(F)c2)c3cccc4ccccc34; F c1cccc(c1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3) C)CC4; C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C (=O)NCc4cccc(c4)F |
N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide |
| 40589 | S89 ZINC000095920842 |
1 | C27 H28 N2 O3 | InChI=1S/C27H28N2O3/c30-2 0-24(18-22-12-6-2-7-13-22 )28-27(32)25(19-23-14-8-3 -9-15-23)29-26(31)17-16-2 1-10-4-1-5-11-21/h1-17,24 -25,30H,18-20H2,(H,28,32) (H,29,31)/b17-16+/t24-,25 -/m0/s1; GEVQDXBVGFGWFA-KQRRRSJSSA-N |
c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O) C=Cc3ccccc3; c1ccc(cc1)C[C@@H](CO)NC(=O) [C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3; OC[ C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC( =O)/C=C/c3ccccc3; O=C(\\C=C\\c1ccccc1)NC (C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3; OC[CH]( Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=C c3ccccc3 |
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide |
| 40590 | S8A CHEMBL3125555 ZINC000000333914 |
1 | C9 H7 N O5 S | InChI=1S/C9H7NO5S/c11-8(1 2)5-10-9(13)6-3-1-2-4-7(6 )16(10,14)15/h1-4H,5H2,(H ,11,12); MQAZHTHFEBUHCD-UHFFFAOYSA-N |
OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O; c1ccc2 c(c1)C(=O)N(S2(=O)=O)CC(=O)O; O=C2c1cccc c1S(=O)(N2CC(O)=O)=O |
(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid |
| 40591 | S8B CHEMBL2431212 ZINC000095642812 |
1 | C16 H15 N3 O | InChI=1S/C16H15N3O/c1-12( 2)19-16(20)15-6-5-14(11-1 8-15)4-3-13-7-9-17-10-8-1 3/h5-12H,1-2H3,(H,19,20); STAFRSGTRKNXHF-UHFFFAOYSA-N |
CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 | ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide |
| 40592 | S8D ZINC000045838934 |
2 | C10 H20 N2 O2 | InChI=1S/C10H20N2O2/c1-4- 11-10(13)6-12-5-9(3)14-7- 8(12)2/h8-9H,4-7H2,1-3H3, (H,11,13)/t8-,9+/m0/s1; YXUGPUQOOJOCPJ-DTWKUNHWSA-N |
CCNC(=O)CN1CC(OCC1C)C; CCNC(=O)CN1C[CH]( C)OC[CH]1C; CCNC(=O)CN1C[C@H](OC[C@@H]1C )C; CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C |
2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide |
| 40593 | S8E | 1 | C9 H19 Br N5 O4 P | InChI=1S/C9H19BrN5O4P/c1- 3-12-20(18,13-5-4-10)19-7 -8-6-11-9(14(8)2)15(16)17 /h6,16-17H,3-5,7H2,1-2H3, (H2,12,13,18)/t20-/m1/s1; GTMVCVDSEXJDHD-HXUWFJFHSA-N |
CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P] (=O)(NCCBr)OCc1cnc(N(O)O)n1C; CCN[P@](=O )(NCCBr)OCc1cnc(n1C)N(O)O; CCN[P@](=O)(N CCBr)OCc1cnc(N(O)O)n1C |
5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine |
| 40594 | S8F CHEMBL3547105 ZINC000263620738 |
2 | C17 H18 F N5 | InChI=1S/C17H18FN5/c18-15 -5-1-3-14(11-15)4-2-7-19- 12-16-6-8-21-17(22-16)23- 10-9-20-13-23/h1,3,5-6,8- 11,13,19H,2,4,7,12H2; MFPWDFATUAKLEA-UHFFFAOYSA-N |
c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3; Fc1 cccc(CCCNCc2ccnc(n2)n3ccnc3)c1; Fc1cccc( c1)CCCNCc2nc(ncc2)n3ccnc3 |
3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine; N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE |
| 40595 | S8G ZINC000084124191 |
3 | C9 H15 F3 N2 O | InChI=1S/C9H15F3N2O/c10-9 (11,12)4-3-8(15)14-5-1-2- 7(13)6-14/h7H,1-6,13H2/t7 -/m1/s1; GPYQCFFYXYYNET-SSDOTTSWSA-N |
N[C@@H]1CCCN(C1)C(=O)CCC(F)(F)F; N[CH]1C CCN(C1)C(=O)CCC(F)(F)F; C1CC(CN(C1)C(=O) CCC(F)(F)F)N; C1C[C@H](CN(C1)C(=O)CCC(F) (F)F)N |
1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one |
| 40596 | S8H | 1 | C13 H23 N3 O6 S | InChI=1S/C13H23N3O6S/c1-7 (2)22-11(18)5-15-12(19)9( 6-23)16-10(17)4-3-8(14)13 (20)21/h7-9,23H,3-6,14H2, 1-2H3,(H,15,19)(H,16,17)( H,20,21)/t8-,9+/m0/s1; MVNCPACIPXNJIW-DTWKUNHWSA-N |
CC(C)OC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@ H](C(=O)O)N; CC(C)OC(=O)CNC(=O)[CH](CS)N C(=O)CC[CH](N)C(O)=O; CC(C)OC(=O)CNC(=O) [C@@H](CS)NC(=O)CC[C@H](N)C(O)=O; CC(C)O C(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N |
(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid |
| 40597 | S8I ZINC000000156079 |
1 | C14 H18 N2 | InChI=1S/C14H18N2/c1-3-15 -9-5-13(6-10-15)14-7-11-1 6(4-2)12-8-14/h5-12H,3-4H 2,1-2H3/q+2; QTQLUUDYDWDXNA-UHFFFAOYSA-N |
CC[n+]1ccc(cc1)c2cc[n+](CC)cc2; CC[n+]1c cc(cc1)c2cc[n+](cc2)CC |
1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium |
| 40598 | S8J ZINC000000558131 |
1 | C11 H13 N5 O2 | InChI=1S/C11H13N5O2/c1-3- 18-9-6-4-5-8(7-9)10(17)12 -11-13-15-16(2)14-11/h4-7 H,3H2,1-2H3,(H,12,14,17); QUQSTKZNAZQZRQ-UHFFFAOYSA-N |
CCOc1cccc(c1)C(=O)Nc2nnn(n2)C; CCOc1cccc (c1)C(=O)Nc2nnn(C)n2 |
3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide |
| 40599 | S8K | 1 | C27 H35 N3 O5 S | InChI=1S/C27H35N3O5S/c1-2 7(2,3)35-26(31)29-16-8-9- 21(20-29)19-28-15-18-34-2 5-13-7-12-24-23(25)14-17- 30(24)36(32,33)22-10-5-4- 6-11-22/h4-7,10-14,17,21, 28H,8-9,15-16,18-20H2,1-3 H3/t21-/m0/s1; PAIRCARNMCVGAC-NRFANRHFSA-N |
CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n( ccc23)[S](=O)(=O)c4ccccc4)C1; CC(C)(C)OC (=O)N1CCC[C@H](C1)CNCCOc2cccc3c2ccn3S(=O )(=O)c4ccccc4; CC(C)(C)OC(=O)N1CCCC(C1)C NCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4; CC(C )(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23) [S](=O)(=O)c4ccccc4)C1 |
~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate |
| 40600 | S8L | 1 | C10 H16 N O14 P3 | InChI=1S/C10H16NO14P3/c12 -4-6-2-1-3-11(6)10-9(14)8 (13)7(23-10)5-22-27(18,19 )25-28(20,21)24-26(15,16) 17/h1-4,7-10,13-14H,5H2,( H,18,19)(H,20,21)(H2,15,1 6,17)/t7-,8-,9-,10?/m1/s1; CLXMUGOYLDUWBK-PBVVMKELSA-N |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc 2C=O)C(O)C1O; c1cc(n(c1)C2C(C(C(O2)COP(= O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O; O[CH]1 [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)n2cccc2C=O; O[C@H]1[C@@H]( O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)n2cccc2C=O; c1cc(n(c1)C2[C@ @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O P(=O)(O)O)O)O)C=O |
1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde |