Search Ligand
Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 44201 | V3X | 1 | C16 H21 F N2 O2 S | InChI=1S/C16H21FN2O2S/c1- 9(2)15(22)16(21)19-11(8-2 0)6-10-7-18-13-5-3-4-12(1 7)14(10)13/h3-5,7,9,11,15 ,18,20,22H,6,8H2,1-2H3,(H ,19,21)/t11-,15-/m0/s1; KKPTZRIROSBPNX-NHYWBVRUSA-N |
CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc (F)c12; CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH ]c2c1c(ccc2)F)CO)S; CC(C)[C@H](S)C(=O)N[ C@H](CO)Cc1c[nH]c2cccc(F)c12; CC(C)C(C(= O)NC(Cc1c[nH]c2c1c(ccc2)F)CO)S |
(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide |
| 44202 | V3Z | 1 | C10 H11 N O6 S | InChI=1S/C10H11NO6S/c1-7( 2)18(15,16)17-10-5-8(6-12 )3-4-9(10)11(13)14/h3-7H, 1-2H3; UGQZFYHKPPGOSW-UHFFFAOYSA-N |
CC(C)S(=O)(=O)Oc1cc(ccc1[N+](=O)[O-])C=O ; CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O- ])=O |
(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate |
| 44203 | V40 | 1 | C12 H24 N2 O | InChI=1S/C12H24N2O/c13-8- 10-4-1-2-5-11(10)9-14-7-3 -6-12(14)15/h10-12,15H,1- 9,13H2/t10-,11-,12-/m0/s1; ITLMVPHXKPDLDM-SRVKXCTJSA-N |
NCC1CCCCC1CN1CCCC1O; C1CC[C@H]([C@@H](C1 )CN)CN2CCC[C@@H]2O; C1CCC(C(C1)CN)CN2CCC C2O; NC[CH]1CCCC[CH]1CN2CCC[CH]2O; NC[C@ @H]1CCCC[C@H]1CN2CCC[C@@H]2O |
(2S)-1-{[(1R,2R)-2-(aminomethyl)cyclohexyl]methyl}pyrrolidin-2-ol |
| 44204 | V41 ZINC000100061983 |
2 | C9 H11 N5 O | InChI=1S/C9H11N5O/c10-8(1 1)7(9(12)15)14-13-6-4-2-1 -3-5-6/h1-5,7H,(H3,10,11) (H2,12,15)/b14-13+/t7-/m1 /s1; IWQCRGGEGLIWHV-KJZWZZJGSA-N |
NC(=N)[CH](N=Nc1ccccc1)C(N)=O; N(=N/C(C( N)=O)/C(N)=N)\c1ccccc1; c1ccc(cc1)N=NC(C (=N)N)C(=O)N; [H]/N=C(/[C@H](C(=O)N)/N=N /c1ccccc1)\N; NC(=N)[C@@H](N=Nc1ccccc1)C (N)=O |
(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide |
| 44205 | V42 | 1 | C11 H9 N3 O6 S | InChI=1S/C11H9N3O6S/c1-13 -6-9(5-12-13)21(18,19)20- 11-4-8(7-15)2-3-10(11)14( 16)17/h2-7H,1H3; JESWSUCVLBKAPT-UHFFFAOYSA-N |
Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O- ])C=O; Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)cc c2[N+]([O-])=O |
(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate |
| 44206 | V44 | 0 | C13 H19 N5 O2 S | InChI=1S/C13H19N5O2S/c1-1 7-5-3-15-11(17)9(12-16-4- 6-18(12)2)7-21-8-10(14)13 (19)20/h3-6,9-10H,7-8,14H 2,1-2H3,(H,19,20)/t10-/m0 /s1; JSRXQYXKAMXSOP-JTQLQIEISA-N |
Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C; Cn1 ccnc1C(CSCC(C(=O)O)N)c2nccn2C; Cn1ccnc1C (CSC[C@@H](C(=O)O)N)c2nccn2C; C(=O)(C(N) CSCC(c1nccn1C)c2n(ccn2)C)O; Cn1ccnc1C(CS C[C@H](N)C(O)=O)c2nccn2C |
S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine |
| 44207 | V45 | 2 | C23 H30 Cl N3 O5 | InChI=1S/C23H30ClN3O5/c1- 14(2)8-20(22(30)26-18(13- 28)11-16-6-7-25-21(16)29) 27-12-19(32-23(27)31)10-1 5-4-3-5-17(24)9-15/h3-5,9 ,13-14,16,18-20H,6-8,10-1 2H2,1-2H3,(H,25,29)(H,26, 30)/t16-,18-,19?,20-/m0/s 1; HPMLVVHQNDVVJA-ZXBFEJPJSA-N |
CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2= O)Cc3cccc(c3)Cl; CC(C)C[C@@H](C(=O)N[C@@ H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3ccc c(c3)Cl; CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl )c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C =O; CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1 =O)C(=O)N[CH](C[CH]3CCNC3=O)C=O; C1(CN(C (O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)C c3cccc(c3)Cl |
(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide |
| 44208 | V46 | 1 | C21 H30 Cl N3 O8 S | InChI=1S/C21H30ClN3O8S/c1 -12(2)8-16(25-21(29)33-11 -13-4-3-5-15(22)9-13)19(2 7)24-17(20(28)34(30,31)32 )10-14-6-7-23-18(14)26/h3 -5,9,12,14,16-17,20,28H,6 -8,10-11H2,1-2H3,(H,23,26 )(H,24,27)(H,25,29)(H,30, 31,32)/t14-,16-,17-,20-/m 0/s1; YPCVDTHFTGPBJP-VERUCKTNSA-N |
CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[ C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O )=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O )(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)C[C@@H ](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S (=O)(=O)O)NC(=O)OCc2cccc(c2)Cl; CC(C)CC( NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O) C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OCc1ccc c(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O) [S](O)(=O)=O |
(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| 44209 | V47 ZINC000087528839 |
2 | C19 H19 N5 O6 | InChI=1S/C19H19N5O6/c20-1 6-13-17(22-7-21-16)24(8-2 3-13)18-15(27)14(26)12(30 -18)5-4-11(25)9-2-1-3-10( 6-9)19(28)29/h1-3,6-8,12, 14-15,18,26-27H,4-5H2,(H, 28,29)(H2,20,21,22)/t12-, 14-,15-,18-/m1/s1; JSTYUEOJPRFLHR-SCFUHWHPSA-N |
c1cc(cc(c1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; OC2C(C CC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4nc nc3N; c1cc(cc(c1)C(=O)O)C(=O)CCC2C(C(C(O 2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[C H]3O[CH](CCC(=O)c4cccc(c4)C(O)=O)[CH](O) [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CC C(=O)c4cccc(c4)C(O)=O)[C@@H](O)[C@H]3O |
9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine; Aminofutalosine |
| 44210 | V48 | 2 | C16 H13 N O6 | InChI=1S/C16H13NO6/c1-22- 13-4-2-3-11(7-13)9-16(19) 23-15-8-12(10-18)5-6-14(1 5)17(20)21/h2-8,10H,9H2,1 H3; MGGKYUHZRNHYQB-UHFFFAOYSA-N |
COc1cccc(c1)CC(=O)Oc2cc(ccc2[N+](=O)[O-] )C=O; COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]( [O-])=O)c1 |
(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate |
| 44211 | V49 CHEMBL2333411 ZINC000095590342 |
1 | C13 H6 F4 N2 O2 S3 | InChI=1S/C13H6F4N2O2S3/c1 4-7-9(16)12(24(18,20)21)1 0(17)8(15)11(7)23-13-19-5 -3-1-2-4-6(5)22-13/h1-4H, (H2,18,20,21); YVWIZEXTHJMGAV-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c (F)c1F; c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F) F)S(=O)(=O)N)F)F |
4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide |
| 44212 | V4A | 0 | C22 H16 N8 Pt | InChI=1S/2C11H8N4.Pt/c2*1 -3-7-12-9(5-1)11-14-13-10 -6-2-4-8-15(10)11;/h2*1-8 H;/q;;+2; RJNZXUGUJQBFMV-UHFFFAOYSA-N |
[Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4 )c5nnc6ccccn56; c3cccc4c2n1c(cccc1)nn2[P t+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8; C1 =CC2=[N](C=C1)[Pt+2]3([N]4=C(C=CC=C4)C5= [N]3N=C6N5C=CC=C6)[N]7=C2N8C=CC=CC8=N7 |
Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine] |
| 44213 | V4B | 1 | C15 H9 F3 N2 O5 | InChI=1S/C15H9F3N2O5/c1-8 -10(3-5-13(19-8)15(16,17) 18)14(22)25-12-6-9(7-21)2 -4-11(12)20(23)24/h2-7H,1 H3; IZDCFUQZXAMRMC-UHFFFAOYSA-N |
Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])= O)C(F)(F)F; Cc1c(ccc(n1)C(F)(F)F)C(=O)Oc 2cc(ccc2[N+](=O)[O-])C=O |
[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate |
| 44214 | V4C ZINC000058931664 |
1 | C11 H19 N3 O2 S | InChI=1S/C11H19N3O2S/c1-9 (2)7-14(10-4-5-10)17(15,1 6)11-6-12-13(3)8-11/h6,8- 10H,4-5,7H2,1-3H3; SHLCNMOAEZIUIG-UHFFFAOYSA-N |
CC(C)CN(C1CC1)[S](=O)(=O)c2cnn(C)c2; CC( C)CN(C1CC1)S(=O)(=O)c2cnn(c2)C; O=S(=O)( c1cn(C)nc1)N(CC(C)C)C1CC1 |
N-cyclopropyl-1-methyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide |
| 44215 | V4D CHEMBL5440296 |
1 | C17 H15 N7 O3 S | InChI=1S/C17H15N7O3S/c18- 15-22-16(21-11-1-4-13(5-2 -11)28(19,25)26)24-17(23- 15)27-12-3-6-14-10(9-12)7 -8-20-14/h1-9,20H,(H2,19, 25,26)(H3,18,21,22,23,24); NLUNRZKTOSCDJH-UHFFFAOYSA-N |
c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c (cc2)ncc3)c4; c1cc(ccc1Nc2nc(nc(n2)Oc3cc c4c(c3)cc[nH]4)N)S(=O)(=O)N; Nc1nc(Nc2cc c(cc2)[S](N)(=O)=O)nc(Oc3ccc4[nH]ccc4c3) n1 |
4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide |
| 44216 | V4E CHEMBL3307173 ZINC000008218065 |
2 | C12 H20 N4 O10 P3 S | InChI=1S/C12H19N4O10P3S/c 1-8-11(30-7-16(8)6-10-5-1 4-9(2)15-12(10)13)3-4-24- 28(20,21)26-29(22,23)25-2 7(17,18)19/h5,7H,3-4,6H2, 1-2H3,(H5-,13,14,15,17,18 ,19,20,21,22,23)/p+1; IWLROWZYZPNOFC-UHFFFAOYSA-O |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP( =O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2csc(CCO[P ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N) n1 |
Thiamine Triphosphate |
| 44217 | V4F | 0 | C12 H13 N2 O6 P | InChI=1S/C12H13N2O6P/c13- 5-7-2-1-3-8-10(20-6-21(17 ,18)19)4-9(12(15)16)14-11 (7)8/h1-4H,5-6,13H2,(H,15 ,16)(H2,17,18,19); OQLWCJHMUOMQIW-UHFFFAOYSA-N |
c1cc(c2c(c1)c(cc(n2)C(=O)O)OCP(=O)(O)O)C N; NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O) =O |
8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
| 44218 | V4H | 1 | C13 H15 N O3 | InChI=1S/C13H15NO3/c15-9- 10-3-5-11(6-4-10)13(17)14 -7-1-2-12(16)8-14/h3-6,9, 12,16H,1-2,7-8H2/t12-/m1/ s1; PPFSSDOIHGGARW-GFCCVEGCSA-N |
c1cc(ccc1C=O)C(=O)N2CCCC(C2)O; O[C@@H]1C CCN(C1)C(=O)c2ccc(C=O)cc2; O[CH]1CCCN(C1 )C(=O)c2ccc(C=O)cc2; c1cc(ccc1C=O)C(=O)N 2CCC[C@H](C2)O |
4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde |
| 44219 | V4I CHEMBL5420669 |
4 | C19 H19 N7 O3 S | InChI=1S/C19H19N7O3S/c27- 16(10-12-3-1-4-13(9-12)17 (28)29)22-19-25-24-18(30- 19)21-14-6-8-26(11-14)15- 5-2-7-20-23-15/h1-5,7,9,1 4H,6,8,10-11H2,(H,21,24)( H,28,29)(H,22,25,27)/t14- /m1/s1; HMCXTWYQJBJKRJ-CQSZACIVSA-N |
OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4 cccnn4)nn2)c1; OC(=O)c1cccc(CC(=O)Nc2sc( N[C@@H]3CCN(C3)c4cccnn4)nn2)c1; c1cc(cc( c1)C(=O)O)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4cc cnn4; c1cc(cc(c1)C(=O)O)CC(=O)Nc2nnc(s2) N[C@@H]3CCN(C3)c4cccnn4 |
3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid |
| 44220 | V4J | 0 | C18 H32 N2 O5 S | InChI=1S/C18H32N2O5S/c1-2 -13(21)6-5-9-24-10-11-25- 16(22)8-4-3-7-15-17-14(12 -26-15)19-18(23)20-17/h13 -15,17,21H,2-12H2,1H3,(H2 ,19,20,23)/t13-,14+,15+,1 7+/m1/s1; XPLYDBRQTYFSEO-AESZEHBQSA-N |
C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2) =O; CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O) N2)O; CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[C H]2NC(=O)N[CH]12; CC[C@@H](O)CCCOCCOC(=O )CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; CC[ C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H]( CS1)NC(=O)N2)O |
2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
| 44221 | V4K | 1 | C15 H19 N O3 | InChI=1S/C15H19NO3/c17-10 -7-12-5-8-16(9-6-12)15(19 )14-3-1-13(11-18)2-4-14/h 1-4,11-12,17H,5-10H2; MIXQWHDMSUKIOP-UHFFFAOYSA-N |
OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2; c1cc(cc c1C=O)C(=O)N2CCC(CC2)CCO |
4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde |
| 44222 | V4L ZINC000075861725 |
1 | C14 H22 N2 O | InChI=1S/C14H22N2O/c1-11- 5-7-12(8-6-11)14(2,3)10-1 6(4)9-13(15)17/h5-8H,9-10 H2,1-4H3,(H2,15,17); JDMIDNSLBBTABU-UHFFFAOYSA-N |
Cc1ccc(cc1)C(C)(C)CN(C)CC(=O)N; NC(=O)CN (C)CC(C)(C)c1ccc(C)cc1; CN(CC(N)=O)CC(C) (C)c1ccc(C)cc1 |
N~2~-methyl-N~2~-[2-methyl-2-(4-methylphenyl)propyl]glycinamide |
| 44223 | V4M | 4 | C22 H18 Cl F2 N3 O4 | InChI=1S/C22H18ClF2N3O4/c 23-15-4-2-14(3-5-15)22(24 ,25)21(32)26-10-12-1-6-16 -13(9-12)11-28(20(16)31)1 7-7-8-18(29)27-19(17)30/h 1-6,9,17H,7-8,10-11H2,(H, 26,32)(H,27,29,30)/t17-/m 0/s1; PWBHUSLMHZLGRN-KRWDZBQOSA-N |
FC(F)(C(=O)NCc1ccc2c(CN([CH]3CCC(=O)NC3= O)C2=O)c1)c4ccc(Cl)cc4; c1cc(ccc1C(C(=O) NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O)(F)F )Cl; c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C (F)(F)c3ccc(cc3)Cl)=O)=O; c1cc(ccc1C(C(= O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4= O)(F)F)Cl; FC(F)(C(=O)NCc1ccc2c(CN([C@H] 3CCC(=O)NC3=O)C2=O)c1)c4ccc(Cl)cc4 |
2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide |
| 44224 | V4N | 1 | C14 H8 Cl N O5 | InChI=1S/C14H8ClNO5/c15-1 1-3-1-2-10(7-11)14(18)21- 13-6-9(8-17)4-5-12(13)16( 19)20/h1-8H; IWVMASWCELCYEY-UHFFFAOYSA-N |
c1cc(cc(c1)Cl)C(=O)Oc2cc(ccc2[N+](=O)[O- ])C=O; [O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2 cccc(Cl)c2 |
(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate |
| 44225 | V4O DB02147 |
5 | O12 V4 | InChI=1S/12O.4V/q;;;;;;;; 4*-1;;;;; ACTPEXQBEHJTBO-UHFFFAOYSA-N |
[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O 1)[O-])[O-])[O-]; [O-][V]1(=O)O[V]([O-]) (=O)O[V]([O-])(=O)O[V]([O-])(=O)O1 |
CYCLO-TETRAMETAVANADATE |
| 44226 | V4Q CHEMBL5090849 |
2 | C28 H24 F N7 O2 | InChI=1S/C28H24FN7O2/c1-2 -38-19-10-11-23(32-16-19) 27-35-34-26(36(27)24-9-4- 3-7-21(24)29)17-14-18(15- 17)33-28(37)20-6-5-8-22-2 5(20)31-13-12-30-22/h3-13 ,16-18H,2,14-15H2,1H3,(H, 33,37)/t17-,18-; ARCOJIXZDJYBCH-IYARVYRRSA-N |
CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c 4cccc5nccnc45)n2c6ccccc6F; CCOc1ccc(nc1) c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccn c45)n2c6ccccc6F; CCOc1ccc(nc1)c2nnc(n2c3 ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6 |
N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide; 146282356 |
| 44227 | V4R | 1 | C15 H20 O2 | InChI=1S/C15H20O2/c1-10-8 -11-6-4-5-7-15(2,3)13(11) 9-12(10)14(16)17/h8-9H,4- 7H2,1-3H3,(H,16,17); OKYQUEUSNCCTIQ-UHFFFAOYSA-N |
O=C(O)c1cc2c(CCCCC2(C)C)cc1C; Cc1cc2c(cc 1C(=O)O)C(CCCC2)(C)C; Cc1cc2CCCCC(C)(C)c 2cc1C(O)=O |
3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic acid |
| 44228 | V4T CHEMBL5183988 |
2 | C24 H21 Cl F2 N4 O3 | InChI=1S/C24H21ClF2N4O3/c 1-3-16(33)30-10-13-7-8-34 -23-19-22(28-11-29-24(19) 31(13)9-12(30)2)21(27)18( 20(23)25)17-14(26)5-4-6-1 5(17)32/h3-6,11-13,32H,1, 7-10H2,2H3/t12-,13+/m1/s1; KYVBBJIEKCCZTM-OLZOCXBDSA-N |
CC1CN2c3c4c(c(c(c(c4OCCC2CN1C(=O)C=C)Cl) c5c(cccc5F)O)F)ncn3; C[CH]1CN2[CH](CCOc3 c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C( =O)C=C; C[C@@H]1CN2c3c4c(c(c(c(c4OCC[C@H ]2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3; C[ C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c 34)c5c(O)cccc5F)CN1C(=O)C=C |
1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2; 146250992 |
| 44229 | V4V | 1 | C23 H22 N4 O | InChI=1S/C23H22N4O/c24-23 -10-9-19-8-7-18(13-22(19) 27-23)16-28-21-6-3-4-17(1 2-21)14-25-15-20-5-1-2-11 -26-20/h1-13,25H,14-16H2, (H2,24,27); MZJVFMHLRQGSTA-UHFFFAOYSA-N |
c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn 3)n4; c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc (nc4c3)N; Nc1ccc2ccc(COc3cccc(CNCc4ccccn 4)c3)cc2n1 |
7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine |
| 44230 | V4W | 1 | C6 H8 O6 | InChI=1S/C6H8O6/c7-2-5(10 )3(8)1-4(9)6(11)12/h2-3,5 ,8,10H,1H2,(H,11,12)/t3-, 5+/m0/s1; IMUGYKFHMJLTOU-WVZVXSGGSA-N |
O[CH](CC(=O)C(O)=O)[CH](O)C=O; C([C@@H]( [C@@H](C=O)O)O)C(=O)C(=O)O; C(C(C(C=O)O) O)C(=O)C(=O)O; O[C@@H](CC(=O)C(O)=O)[C@H ](O)C=O |
4-deoxy-L-erythro-hex-5-ulosuronic acid; (4S,5S)-4,5-bis(oxidanyl)-2,6-bis(oxidanylidene)hexanoic acid; (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoic acid; 4-deoxy-L-erythro-5-hexoseulose uronic acid; 440352 |
| 44231 | V4X ZINC000000090920 |
3 | C7 H10 N2 O S | InChI=1S/C7H10N2OS/c8-2-1 -7(10)9-3-5-11-6-4-9/h1,3 -6H2; ZRIDVVUGSOESLV-UHFFFAOYSA-N |
O=C(CC#N)N1CCSCC1; C1CSCCN1C(=O)CC#N | 3-oxo-3-(thiomorpholin-4-yl)propanenitrile |
| 44232 | V4Y | 1 | C25 H27 N5 O | InChI=1S/C25H27N5O/c26-24 -8-2-5-21(29-24)6-3-13-28 -16-18-4-1-7-22(14-18)31- 17-19-9-10-20-11-12-25(27 )30-23(20)15-19/h1-2,4-5, 7-12,14-15,28H,3,6,13,16- 17H2,(H2,26,29)(H2,27,30); YWEAUSOYABUBID-UHFFFAOYSA-N |
c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCc4cc cc(n4)N; Nc1cccc(CCCNCc2cccc(OCc3ccc4ccc (N)nc4c3)c2)n1; c1(nc(ccc1)CCCNCc2cc(ccc 2)OCc3cc4c(cc3)ccc(N)n4)N |
7-{[3-({[3-(6-aminopyridin-2-yl)propyl]amino}methyl)phenoxy]methyl}quinolin-2-amine |
| 44233 | V4Z CHEMBL457614 ZINC000035077985 |
3 | C17 H19 Cl F N7 O | InChI=1S/C17H19ClFN7O/c1- 9(2)27-15-6-14(25-26-15)2 3-16-12(18)8-21-17(24-16) 22-10(3)13-5-4-11(19)7-20 -13/h4-10H,1-3H3,(H3,21,2 2,23,24,25,26)/t10-/m0/s1; LBVKEEFIPBQIMD-JTQLQIEISA-N |
CC(C)Oc1cc([nH]n1)Nc2nc(N[C@@H](C)c3ccc( F)cn3)ncc2Cl; CC(C)Oc1cc([nH]n1)Nc2nc(N[ CH](C)c3ccc(F)cn3)ncc2Cl; Fc1ccc(nc1)C(N c2ncc(Cl)c(n2)Nc3cc(OC(C)C)nn3)C; CC(C)O c1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ccc(cn3)F )Cl; C[C@@H](c1ccc(cn1)F)Nc2ncc(c(n2)Nc3 cc(n[nH]3)OC(C)C)Cl |
5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
| 44234 | V50 CHEMBL2333410 ZINC000095587440 |
9 | C12 H9 F4 N3 O2 S2 | InChI=1S/C12H9F4N3O2S2/c1 -4-3-5(2)19-12(18-4)22-10 -6(13)8(15)11(23(17,20)21 )9(16)7(10)14/h3H,1-2H3,( H2,17,20,21); PKQIZTGHFBCYEN-UHFFFAOYSA-N |
Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N) F)F)C; Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[ S](N)(=O)=O)n1; O=S(=O)(N)c2c(F)c(F)c(Sc 1nc(cc(n1)C)C)c(F)c2F |
4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide |
| 44235 | V51 | 1 | C16 H18 F4 N2 O2 S | InChI=1S/C16H18F4N2O2S/c1 7-10-12(19)15(25(21,23)24 )13(20)11(18)14(10)22-16- 4-7-1-8(5-16)3-9(2-7)6-16 /h7-9,22H,1-6H2,(H2,21,23 ,24)/t7-,8+,9-,16-; JWHCFABOVLDALW-IGOHWLOGSA-N |
C1C2CC3CC1CC(C2)(C3)Nc4c(c(c(c(c4F)F)S(= O)(=O)N)F)F; N[S](=O)(=O)c1c(F)c(F)c(NC2 3CC4CC(CC(C4)C2)C3)c(F)c1F |
4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide |
| 44236 | V52 | 2 | C24 H23 Cl N6 O2 | InChI=1S/C24H23ClN6O2/c1- 3-19(32)30-6-7-31-14(10-3 0)11-33-23-21-18(26-12-27 -24(21)31)8-15(22(23)25)2 0-13(2)4-5-17-16(20)9-28- 29-17/h4-5,8-9,12,14H,3,6 -7,10-11H2,1-2H3,(H,28,29 )/t14-/m0/s1; PWTZCWDPTMAUQB-AWEZNQCLSA-N |
CCC(=O)N1CCN2c3c4c(cc(c(c4OC[C@@H]2C1)Cl )c5c(ccc6c5c[nH]n6)C)ncn3; CCC(=O)N1CCN2 c3c4c(cc(c(c4OCC2C1)Cl)c5c(ccc6c5c[nH]n6 )C)ncn3; CCC(=O)N1CCN2[CH](COc3c(Cl)c(cc 4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1; CCC(=O )N1CCN2[C@H](COc3c(Cl)c(cc4ncnc2c34)c5c( C)ccc6n[nH]cc56)C1 |
1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one |
| 44237 | V53 | 0 | C11 H11 N2 O6 P | InChI=1S/C11H11N2O6P/c12- 7-3-1-2-6-9(19-5-20(16,17 )18)4-8(11(14)15)13-10(6) 7/h1-4H,5,12H2,(H,14,15)( H2,16,17,18); WEQDULVFGDEUJR-UHFFFAOYSA-N |
Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O; c1cc2c(cc(nc2c(c1)N)C(=O)O)OCP(=O)(O)O |
8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
| 44238 | V54 | 3 | C23 H23 N5 O | InChI=1S/C23H23N5O/c24-22 -6-2-4-19(27-22)14-26-13- 16-3-1-5-20(11-16)29-15-1 7-7-8-18-9-10-23(25)28-21 (18)12-17/h1-12,26H,13-15 H2,(H2,24,27)(H2,25,28); NZFRFODKYHOBEA-UHFFFAOYSA-N |
c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCc4cccc (n4)N; Nc1cccc(CNCc2cccc(OCc3ccc4ccc(N)n c4c3)c2)n1; c1(nc(ccc1)CNCc2cc(ccc2)OCc3 cc4c(cc3)ccc(N)n4)N |
7-{[3-({[(6-aminopyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-2-amine |
| 44239 | V55 CHEMBL13883 ZINC000002567933 |
31 | C8 H8 O3 | InChI=1S/C8H8O3/c1-11-8-4 -6(5-9)2-3-7(8)10/h2-5,10 H,1H3; MWOOGOJBHIARFG-UHFFFAOYSA-N |
COc1cc(C=O)ccc1O; COc1cc(ccc1O)C=O; O=Cc 1cc(OC)c(O)cc1 |
4-hydroxy-3-methoxybenzaldehyde; p-vanillin |
| 44240 | V56 ZINC000584905709 |
1 | C24 H36 Cl N3 O5 | InChI=1S/C24H36ClN3O5/c1- 16(2)13-20-23(31)27-19(15 -29)10-11-22(30)26-12-5-3 -4-9-21(33-24(32)28-20)17 -7-6-8-18(25)14-17/h6-8,1 4,16,19-21,29H,3-5,9-13,1 5H2,1-2H3,(H,26,30)(H,27, 31)(H,28,32)/t19-,20-,21- /m0/s1; QEKFPTDBWSLGJK-ACRUOGEOSA-N |
CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C @H](OC(=O)N1)c2cccc(c2)Cl)CO; CC(C)CC1C( =O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2) Cl)CO; CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O )CC[CH](CO)NC1=O)c2cccc(Cl)c2; O=C1OC(CC CCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(c cc2)Cl; CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCC NC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2 |
(4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
| 44241 | V57 | 1 | C24 H24 N4 O | InChI=1S/C24H24N4O/c25-24 -10-9-20-8-7-19(15-23(20) 28-24)17-29-22-6-3-4-18(1 4-22)16-26-13-11-21-5-1-2 -12-27-21/h1-10,12,14-15, 26H,11,13,16-17H2,(H2,25, 28); VWEIPCRIPQWNJS-UHFFFAOYSA-N |
Nc1ccc2ccc(COc3cccc(CNCCc4ccccn4)c3)cc2n 1; c1(nc4c(cc1)ccc(COc3cccc(CNCCc2ccccn2 )c3)c4)N; c1ccnc(c1)CCNCc2cccc(c2)OCc3cc c4ccc(nc4c3)N |
7-{[3-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]methyl}quinolin-2-amine |
| 44242 | V58 CHEMBL5270693 |
2 | C33 H34 N6 O3 | InChI=1S/C33H34N6O3/c1-38 (2)22-15-17-39(18-16-22)2 3-13-14-29(30(19-23)41-3) 36-33-35-21-27(32(40)42-2 4-9-5-4-6-10-24)31(37-33) 26-20-34-28-12-8-7-11-25( 26)28/h4-14,19-22,34H,15- 18H2,1-3H3,(H,35,36,37); PTQTXSUYGYJJKM-UHFFFAOYSA-N |
COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4 c[nH]c5ccccc45)N6CCC(CC6)N(C)C; CN(C)C1C CN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH] c5c4cccc5)C(=O)Oc6ccccc6 |
phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate |
| 44243 | V59 CHEMBL5398770 |
4 | C24 H23 N7 O2 S | InChI=1S/C24H23N7O2S/c32- 22(15-17-6-4-9-20(14-17)3 3-19-7-2-1-3-8-19)27-24-3 0-29-23(34-24)26-18-11-13 -31(16-18)21-10-5-12-25-2 8-21/h1-10,12,14,18H,11,1 3,15-16H2,(H,26,29)(H,27, 30,32)/t18-/m1/s1; JOKJBMFEUFULOX-GOSISDBHSA-N |
c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)NC4 CCN(C4)c5cccnn5; c1ccc(cc1)Oc2cccc(c2)CC (=O)Nc3nnc(s3)N[C@@H]4CCN(C4)c5cccnn5; O =C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN( C4)c5cccnn5)nn3; O=C(Cc1cccc(Oc2ccccc2)c 1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3 |
2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
| 44244 | V5A | 2 | C10 H13 N5 O6 V | InChI=1S/C10H12N5O4.H2O.O .V/c11-8-5-9(13-2-12-8)15 (3-14-5)10-7(18)6(17)4(1- 16)19-10;;;/h2-4,6-7,10,1 7-18H,1H2,(H2,11,12,13);1 H2;;/q-1;;;+2/p-1/t4-,6-, 7-,10-;;;/m1.../s1; JVJRKVXEYLCGDR-MSQVLRTGSA-M |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[V](=O)O)O)O)N; Nc1ncnc2n(cnc12 )[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H] 3O; O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O) C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V]( =O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C O[V](O)=O)[CH](O)[CH]3O |
adenosine-5'-vanadate |
| 44245 | V5B CHEMBL3219364 ZINC000008383216 |
1 | C H4 O4 S | InChI=1S/CH4O4S/c1-5-6(2, 3)4/h1H3,(H,2,3,4); JZMJDSHXVKJFKW-UHFFFAOYSA-N |
COS(=O)(=O)O; CO[S](O)(=O)=O | methyl sulfate |
| 44246 | V5C ZINC000058185940 |
1 | C11 H13 N3 O S | InChI=1S/C11H13N3OS/c1-9- 13-10(8-16-9)4-5-11(15)14 (2)7-3-6-12/h4-5,8H,3,7H2 ,1-2H3/b5-4+; KVNDRCGLFPVTJC-SNAWJCMRSA-N |
CN(CCC#N)C(=O)\C=C\c1csc(C)n1; CN(CCC#N) C(=O)C=Cc1csc(C)n1; Cc1nc(/C=C/C(=O)N(C) CCC#N)cs1; Cc1nc(cs1)C=CC(=O)N(C)CCC#N; Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N |
(2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide |
| 44247 | V5D | 15 | C26 H29 N5 O | InChI=1S/C26H29N5O/c27-25 -9-4-7-22(30-25)6-1-2-14- 29-17-19-5-3-8-23(15-19)3 2-18-20-10-11-21-12-13-26 (28)31-24(21)16-20/h3-5,7 -13,15-16,29H,1-2,6,14,17 -18H2,(H2,27,30)(H2,28,31 ); QYKBESYQSCLLGR-UHFFFAOYSA-N |
c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNCCCCc4c ccc(n4)N; Nc1cccc(CCCCNCc2cccc(OCc3ccc4c cc(N)nc4c3)c2)n1; c1(N)cccc(n1)CCCCNCc2c c(ccc2)OCc4ccc3ccc(nc3c4)N |
7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine |
| 44248 | V5E CHEMBL5088930 |
2 | C20 H24 Br N7 O | InChI=1S/C20H24BrN7O/c21- 18-12-24-20(27-19(18)23-5 -4-17-11-22-14-25-17)26-1 6-3-1-2-15(10-16)13-28-6- 8-29-9-7-28/h1-3,10-12,14 H,4-9,13H2,(H,22,25)(H2,2 3,24,26,27); IOYFYUOBKSQTFF-UHFFFAOYSA-N |
Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH ]cnc4; c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[n H]3)Br)CN4CCOCC4 |
5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine; 5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine; 57593528 |
| 44249 | V5F | 0 | C9 H11 N O3 | InChI=1S/C9H11NO3/c1-6(9( 11)12)13-8-5-3-2-4-7(8)10 /h2-6H,10H2,1H3,(H,11,12) /t6-/m1/s1; XHIKWHMMOQQMRR-ZCFIWIBFSA-N |
C[C@H](C(=O)O)Oc1ccccc1N; C[CH](Oc1ccccc 1N)C(O)=O; C[C@@H](Oc1ccccc1N)C(O)=O; CC (C(=O)O)Oc1ccccc1N |
(2R)-2-(2-azanylphenoxy)propanoic acid |
| 44250 | V5G | 7 | C23 H22 N4 O | InChI=1S/C23H22N4O/c24-22 -6-2-4-19(26-22)11-8-16-3 -1-5-20(13-16)28-15-17-7- 9-18-10-12-23(25)27-21(18 )14-17/h1-7,9-10,12-14H,8 ,11,15H2,(H2,24,26)(H2,25 ,27); WNELLCJMJQCVPO-UHFFFAOYSA-N |
Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2) n1; c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4c ccc(n4)N; c1(nc(ccc1)CCc2cccc(c2)OCc3cc4 c(cc3)ccc(N)n4)N |
7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine |
| 44251 | V5H | 4 | C45 H85 Br4 O19 P3 | InChI=1S/C45H85Br4O19P3/c 1-3-5-7-9-13-19-25-34(46) 36(48)27-21-15-11-17-23-2 9-38(50)63-31-33(65-39(51 )30-24-18-12-16-22-28-37( 49)35(47)26-20-14-10-8-6- 4-2)32-64-71(61,62)68-43- 40(52)41(53)44(66-69(55,5 6)57)45(42(43)54)67-70(58 ,59)60/h33-37,40-45,52-54 H,3-32H2,1-2H3,(H,61,62)( H2,55,56,57)(H2,58,59,60) /t33-,34-,35?,36+,37?,40+ ,41-,42-,43+,44+,45+/m0/s 1; WKAVFMZTECGOII-HZNDQETESA-N |
CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[C H](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH]( O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC (=O)CCCCCCCC(Br)C(Br)CCCCCCCC; CCCCCCCC[ C@@H]([C@@H](CCCCCCCC(=O)OC[C@@H](COP(=O )(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([ C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)C CCCCCCC(C(CCCCCCCC)Br)Br)Br)Br; OP(=O)(O )OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCC CC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C( Br)CCCCCCCC)C(O)C1OP(=O)(O)O; CCCCCCCCC( C(CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C 1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCC CCC(C(CCCCCCCC)Br)Br)Br)Br; CCCCCCCC[C@H ](Br)[C@H](Br)CCCCCCCC(=O)OC[C@@H](CO[P] (O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[ P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC (=O)CCCCCCCC(Br)C(Br)CCCCCCCC |
(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
| 44252 | V5I ZINC000006071871 |
1 | C11 H17 N | InChI=1S/C11H17N/c1-9-6-4 -5-7-10(9)8-11(2,3)12/h4- 7H,8,12H2,1-3H3; HIPCYWMUINHLFM-UHFFFAOYSA-N |
NC(C)(C)Cc1ccccc1C; Cc1ccccc1CC(C)(C)N | 2-methyl-1-(2-methylphenyl)propan-2-amine |
| 44253 | V5J CHEMBL4778419 |
2 | C26 H22 F N5 O2 | InChI=1S/C26H22FN5O2/c1-1 5-8-21(27)22(31-24(33)16- 6-5-7-19(10-16)26(2,3)14- 28)11-20(15)17-9-18-13-30 -32(4)25(34)23(18)29-12-1 7/h5-13H,1-4H3,(H,31,33); SXCTZLXYGLXXRY-UHFFFAOYSA-N |
Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(= O)c4cccc(c4)C(C)(C)C#N)F; c2(F)c(NC(c1cc cc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3 )C=NN(C4=O)C; CN1N=Cc2cc(cnc2C1=O)c3cc(N C(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C |
3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide |
| 44254 | V5K ZINC000039057745 |
2 | C7 H10 N2 O2 | InChI=1S/C7H10N2O2/c1-5(2 )11-7(10)6-3-4-8-9-6/h3-5 H,1-2H3,(H,8,9); CBQRTLFASQYWAJ-UHFFFAOYSA-N |
CC(C)OC(=O)c1cc[nH]n1 | propan-2-yl 1~{H}-pyrazole-3-carboxylate |
| 44255 | V5L ZINC000000055392 |
1 | C8 H8 N4 O | InChI=1S/C8H8N4O/c1-13-8- 4-2-7(3-5-8)12-6-9-10-11- 12/h2-6H,1H3; AIOWTKRICIGKFJ-UHFFFAOYSA-N |
COc1ccc(cc1)n2cnnn2 | 1-(4-methoxyphenyl)-1,2,3,4-tetrazole |
| 44256 | V5M CHEMBL4218130 |
1 | C19 H18 O6 | InChI=1S/C19H18O6/c1-24-1 6-10-12(4-7-15(16)20)3-6- 14-9-13(5-8-18(21)22)11-1 7(25-2)19(14)23/h3-11,20, 23H,1-2H3,(H,21,22)/b6-3+ ,8-5+; SLIMCXCSQXYCGL-JENUQAQBSA-N |
COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O ; COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c 2O; COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C= C/C(=O)O; c1(c(cc(cc1)\C=C\c2cc(cc(c2O)O C)\C=C\C(=O)O)OC)O; COc1cc(ccc1O)\C=C\c2 cc(\C=C\C(O)=O)cc(OC)c2O |
(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid |
| 44257 | V5N ZINC000013283580 |
0 | C6 H9 N3 O3 | InChI=1S/C6H9N3O3/c7-4(6( 11)12)5(10)3-1-8-2-9-3/h1 -2,4-5,10H,7H2,(H,8,9)(H, 11,12)/t4-,5+/m0/s1; KQMBIBBJWXGSEI-CRCLSJGQSA-N |
c1c([nH]cn1)C(C(C(=O)O)N)O; N[C@@H]([C@H ](O)c1[nH]cnc1)C(O)=O; N[CH]([CH](O)c1[n H]cnc1)C(O)=O; c1c([nH]cn1)[C@H]([C@@H]( C(=O)O)N)O |
(2S,3S)-2-azanyl-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoic acid |
| 44258 | V5O ZINC000012505141 |
1 | C13 H13 N O3 | InChI=1S/C13H13NO3/c15-12 -2-1-9-14(12)11-6-3-10(4- 7-11)5-8-13(16)17/h3-8H,1 -2,9H2,(H,16,17)/b8-5+; SMWOSZUZMNXRKC-VMPITWQZSA-N |
OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O; c1cc(ccc 1C=CC(=O)O)N2CCCC2=O; OC(=O)C=Cc1ccc(cc1 )N2CCCC2=O; c1cc(ccc1/C=C/C(=O)O)N2CCCC2 =O; O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O |
(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid |
| 44259 | V5P CHEMBL2260731 ZINC000000185070 |
1 | C16 H16 O4 | InChI=1S/C16H16O4/c1-19-1 5-9-11(5-7-13(15)17)3-4-1 2-6-8-14(18)16(10-12)20-2 /h3-10,17-18H,1-2H3/b4-3+; KQPXJFAYGYIGRU-ONEGZZNKSA-N |
COc1cc(ccc1O)C=Cc2ccc(O)c(OC)c2; c1(ccc( O)c(c1)OC)\C=C\c2cc(c(cc2)O)OC; COc1cc(c cc1O)/C=C/c2ccc(c(c2)OC)O; COc1cc(ccc1O) \C=C\c2ccc(O)c(OC)c2; COc1cc(ccc1O)C=Cc2 ccc(c(c2)OC)O |
lignostilbene; 4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol) |
| 44260 | V5Q | 2 | C38 H38 N6 O7 | InChI=1S/C38H38N6O7/c1-47 -32-17-24-14-16-43(22-25( 24)18-33(32)48-2)15-13-23 -9-11-26(12-10-23)44-41-3 7(40-42-44)28-19-34(49-3) 35(50-4)20-29(28)39-38(46 )36-21-30(45)27-7-5-6-8-3 1(27)51-36/h5-12,17-20,36 H,13-16,21-22H2,1-4H3,(H, 39,46)/t36-/m1/s1; ZHCQMPGFIGLQSJ-PSXMRANNSA-N |
COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)n4nc(n n4)c5cc(c(cc5NC(=O)C6CC(=O)c7ccccc7O6)OC )OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5c c(OC)c(OC)cc5NC(=O)[C@H]6CC(=O)c7ccccc7O 6)Cc2cc1OC; COc1cc2CCN(CCc3ccc(cc3)n4nnc (n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7c cccc7O6)Cc2cc1OC |
~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide |
| 44261 | V5R ZINC000005291470 |
1 | C9 H8 Cl N O3 | InChI=1S/C9H8ClNO3/c1-5(1 2)11-6-2-3-8(10)7(4-6)9(1 3)14/h2-4H,1H3,(H,11,12)( H,13,14); AMOFQIUOTAJRKS-UHFFFAOYSA-N |
CC(=O)Nc1ccc(Cl)c(c1)C(O)=O; CC(=O)Nc1cc c(c(c1)C(=O)O)Cl |
5-acetamido-2-chloranyl-benzoic acid |
| 44262 | V5S ZINC000013517873 |
0 | C8 H10 Br N O | InChI=1S/C8H10BrNO/c9-7-1 -3-8(4-2-7)10-5-6-11/h1-4 ,10-11H,5-6H2; GYWMAZOWKOVMKS-UHFFFAOYSA-N |
N(CCO)c1ccc(Br)cc1; OCCNc1ccc(Br)cc1; c1 cc(ccc1NCCO)Br |
2-[(4-bromophenyl)amino]ethan-1-ol |
| 44263 | V5T CHEMBL48082 ZINC000001864765 |
1 | C12 H10 N4 | InChI=1S/C12H10N4/c13-12- 14-6-5-11(16-12)9-7-15-10 -4-2-1-3-8(9)10/h1-7,15H, (H2,13,14,16); QNMZWFNNJMGJPU-UHFFFAOYSA-N |
c1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N; Nc1nccc (n1)c2c[nH]c3ccccc23 |
4-(1~{H}-indol-3-yl)pyrimidin-2-amine |
| 44264 | V5U CHEMBL5592487 |
1 | C22 H23 F3 N8 O3 | InChI=1S/C22H23F3N8O3/c1- 35-17-11-33(8-5-12(17)26) 15-4-7-28-9-13(15)32-21(3 4)19-20(27)30-10-14(31-19 )18-16(3-2-6-29-18)36-22( 23,24)25/h2-4,6-7,9-10,12 ,17H,5,8,11,26H2,1H3,(H2, 27,30)(H,32,34)/t12-,17+/ m0/s1; FEFAAFLIBQXOAO-YVEFUNNKSA-N |
CO[C@H]1CN(CC[C@@H]1N)c2ccncc2NC(=O)c3c( ncc(n3)c4c(cccn4)OC(F)(F)F)N; FC(F)(F)Oc 1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC( N)C(C1)OC; COC1CN(CCC1N)c2ccncc2NC(=O)c3 c(ncc(n3)c4c(cccn4)OC(F)(F)F)N; CO[CH]1C N(CC[CH]1N)c2ccncc2NC(=O)c3nc(cnc3N)c4nc ccc4OC(F)(F)F; CO[C@@H]1CN(CC[C@@H]1N)c2 ccncc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F |
(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide |
| 44265 | V5V CHEMBL5095233 |
4 | C24 H26 F2 N10 O8 P2 S2 | InChI=1S/C24H26F2N10O8P2S 2/c25-13-17-11-5-39-46(38 ,48)44-18-12(6-40-45(37,4 7)43-17)42-24(14(18)26)36 -10-34-16-20(30-8-32-22(1 6)36)28-4-2-1-3-27-19-15- 21(31-7-29-19)35(9-33-15) 23(13)41-11/h1-2,7-14,17- 18,23-24H,3-6H2,(H,37,47) (H,38,48)(H,27,29,31)(H,2 8,30,32)/b2-1+/t11-,12-,1 3-,14-,17-,18-,23-,24-,45 -,46+/m1/s1; YQSAUMRQALUWNS-VUCARUFASA-N |
F[CH]1[CH]2O[P](S)(=O)OC[CH]3O[CH]4[CH]( F)[CH]3O[P](S)(=O)OC[CH]2O[CH]1n5cnc6c(N CC=CCNc7ncnc8n4cnc78)ncnc56; F[C@@H]1[C@ @H]2O[P@](S)(=O)OC[C@H]3O[C@@H]4[C@H](F) [C@@H]3O[P@@](S)(=O)OC[C@H]2O[C@H]1n5cnc 6c(NC\C=C\CNc7ncnc8n4cnc78)ncnc56; c1nc2 c3c(n1)n(cn3)C4C(C5C(O4)COP(=O)(OC6C(COP (=O)(O5)S)OC(C6F)n7cnc8c7ncnc8NCC=CCN2)S )F; n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C 7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O 7)=O)F)ncn8; c1nc2c3c(n1)n(cn3)[C@H]4[C@ @H]([C@H]5[C@H](O4)CO[P@](=O)(O[C@@H]6[C @@H](CO[P@@](=O)(O5)S)O[C@H]([C@@H]6F)n7 cnc8c7ncnc8NC/C=C/CN2)S)F |
(1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name) |
| 44266 | V5W CHEMBL2312304 ZINC000095596939 |
4 | C23 H28 Cl2 N6 O3 | InChI=1S/C23H28Cl2N6O3/c2 4-16-6-7-19(25)15(12-16)1 3-27-22-28-14-18(20(30-22 )29-17-4-1-2-5-17)21(32)2 6-8-3-9-31-10-11-34-23(31 )33/h6-7,12,14,17H,1-5,8- 11,13H2,(H,26,32)(H2,27,2 8,29,30); XYASHXPUZJDWIO-UHFFFAOYSA-N |
Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O) c(NC4CCCC4)n2)c1; c1cc(c(cc1Cl)CNc2ncc(c (n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl |
4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide; 2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide; 71552942 |
| 44267 | V5X ZINC000016052583 |
4 | C36 H41 N5 O5 | InChI=1S/C36H41N5O5/c1-23 -28(29-21-25(46-2)17-18-3 1(29)38-23)22-34(43)39-32 (15-7-4-8-16-33(42)41-45) 36(44)37-20-19-27-26-13-9 -10-14-30(26)40-35(27)24- 11-5-3-6-12-24/h3,5-6,9-1 4,17-18,21,32,38,40,45H,4 ,7-8,15-16,19-20,22H2,1-2 H3,(H,37,44)(H,39,43)(H,4 1,42)/t32-/m1/s1; VBWCMILVHANAGG-JGCGQSQUSA-N |
O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5 c4cc(OC)ccc4nc5C)CCCCCC(=O)NO; Cc1c(c2cc (ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O )NCCc3c4ccccc4[nH]c3c5ccccc5; COc1ccc2[n H]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)N CCc3c([nH]c4ccccc34)c5ccccc5)c2c1; COc1c cc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C( =O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1; C c1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCC C(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5 |
(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE |
| 44268 | V5Y ZINC000003860530 |
2 | C6 H12 N2 O | InChI=1S/C6H12N2O/c7-6(9) 5-1-3-8-4-2-5/h5,8H,1-4H2 ,(H2,7,9); DPBWFNDFMCCGGJ-UHFFFAOYSA-N |
C1CNCCC1C(=O)N; NC(=O)C1CCNCC1 | piperidine-4-carboxamide |
| 44269 | V5Z | 0 | C22 H25 N4 O5 | InChI=1S/C22H24N4O5/c1-26 (2,3)16-8-6-15(7-9-16)25- 20(13-23-29)24-17(22(25)2 8)10-14-11-18(30-4)21(27) 19(12-14)31-5/h6-13H,1-5H 3,(H-,23,24,27,28,29)/p+1; GYWNIEJGWAVLAZ-UHFFFAOYSA-O |
C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c( c3)OC)O)OC)C2=O)C=NO; COc1cc(cc(OC)c1O)C =C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C ; COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\ 2=O)c3ccc(cc3)[N+](C)(C)C; C[N+](C)(C)c1 ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC) /C2=O)/C=N\O |
DMHBO+; [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium |
| 44270 | V60 ZINC000070227001 |
2 | C8 H13 N3 O | InChI=1S/C8H13N3O/c1-6(2) 5-9-8(12)7-3-4-10-11-7/h3 -4,6H,5H2,1-2H3,(H,9,12)( H,10,11); GXCQKWVJCHWJQZ-UHFFFAOYSA-N |
CC(C)CNC(=O)c1cc[nH]n1 | ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide |
| 44271 | V61 | 0 | C9 H6 F4 I N O2 | InChI=1S/C9H6F4INO2/c10-4 -2(1-3(15)9(16)17)5(11)7( 13)8(14)6(4)12/h3H,1,15H2 ,(H,16,17)/t3-/m0/s1; SLQALVZLWIWJLN-VKHMYHEASA-N |
N[CH](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; N[C @@H](Cc1c(F)c(F)c(I)c(F)c1F)C(O)=O; C(c1 c(c(c(c(c1F)F)I)F)F)[C@@H](C(=O)O)N; C(c 1c(c(c(c(c1F)F)I)F)F)C(C(=O)O)N; c1(c(c( c(c(c1F)CC(N)C(O)=O)F)F)I)F |
2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine |
| 44272 | V62 CHEMBL4876584 |
4 | C25 H32 Br2 N6 O3 | InChI=1S/C25H32Br2N6O3/c1 -16-12-21(27)17(13-20(16) 26)14-29-24-30-15-19(22(3 2-24)31-18-6-3-2-4-7-18)2 3(34)28-8-5-9-33-10-11-36 -25(33)35/h12-13,15,18H,2 -11,14H2,1H3,(H,28,34)(H2 ,29,30,31,32); QHKXMFBRQDFRSF-UHFFFAOYSA-N |
Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(= O)NCCCN4CCOC4=O)Br; Cc1cc(Br)c(CNc2ncc(C (=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br |
2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide |
| 44273 | V63 CHEMBL1947049 ZINC000101644892 |
9 | C14 H17 N O2 | InChI=1S/C14H17NO2/c16-14 (10-4-2-1-3-5-10)17-13-8- 11-6-7-12(9-13)15-11/h1-5 ,11-13,15H,6-9H2/t11-,12+ ,13+; AZHSHGVBEAPALY-ITGUQSILSA-N |
c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3; c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3; O=C(OC1 C[C@H]2CC[C@@H](C1)N2)c3ccccc3; O=C(OC1C [CH]2CC[CH](C1)N2)c3ccccc3 |
[(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE |
| 44274 | V64 ZINC000263620457 |
1 | C29 H48 N6 O7 | InChI=1S/C29H48N6O7/c1-29 (2,3)42-28(40)33-21-13-15 -25-35-34-24(41-25)11-7-8 -16-30-23(37)14-12-20(18- 36)31-27(39)22(32-26(21)3 8)17-19-9-5-4-6-10-19/h19 -22,36H,4-18H2,1-3H3,(H,3 0,37)(H,31,39)(H,32,38)(H ,33,40)/t20-,21-,22-/m0/s 1; GGHACTZVDKMERX-FKBYEOEOSA-N |
CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC [C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn 2; O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCC CCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3; CC(C) (C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC( =O)C(NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(=O)N [C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O )[C@@H](NC1=O)CC3CCCCC3)CO; CC(C)(C)OC(= O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O )[CH](CC3CCCCC3)NC1=O)nn2 |
tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate |
| 44275 | V65 ZINC000098209519 |
6 | C21 H27 Cl N6 O2 | InChI=1S/C21H27ClN6O2/c22 -16-8-6-15(7-9-16)14-28(1 7-4-2-1-3-5-17)21-25-19(1 8(23)29)24-20(26-21)27-10 -12-30-13-11-27/h6-9,17H, 1-5,10-14H2,(H2,23,29); WEJFTJFUONLSMW-UHFFFAOYSA-N |
Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC 3)C4CCCCC4; NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl )cc2)C3CCCCC3)N4CCOCC4; c1cc(ccc1CN(c2nc (nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl |
4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide |
| 44276 | V66 ZINC000263620763 |
1 | C30 H50 N6 O7 | InChI=1S/C30H50N6O7/c1-30 (2,3)43-29(41)34-22-14-16 -26-36-35-25(42-26)12-8-5 -9-17-31-24(38)15-13-21(1 9-37)32-28(40)23(33-27(22 )39)18-20-10-6-4-7-11-20/ h20-23,37H,4-19H2,1-3H3,( H,31,38)(H,32,40)(H,33,39 )(H,34,41)/t21-,22-,23-/m 0/s1; MQJMFPBPVUONNJ-VABKMULXSA-N |
CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC( =O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3) CO; CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC( =O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO; CC(C) (C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH]( CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2; O=C(O C(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(N CCCCCc3nnc(CC2)o3)=O)CO)=O; CC(C)(C)OC(= O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)N C(=O)[C@H](CC3CCCCC3)NC1=O)nn2 |
tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate |
| 44277 | V67 CHEMBL4867353 |
16 | C15 H9 F2 N5 O3 | InChI=1S/C15H9F2N5O3/c16- 9-5-8(15(24)25)12(6-10(9) 17)19-14(23)11-1-2-13(21- 20-11)22-4-3-18-7-22/h1-7 H,(H,19,23)(H,24,25); WEBVQIJGIZVRGA-UHFFFAOYSA-N |
n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C( O)=O)=O; c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)O )F)F)n3ccnc3; OC(=O)c1cc(F)c(F)cc1NC(=O) c2ccc(nn2)n3ccnc3 |
4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid |
| 44278 | V68 CHEMBL5785484 ZINC000098209520 |
1 | C26 H32 N6 O | InChI=1S/C26H32N6O/c1-17( 2)15-33-22-7-6-19-12-21(5 -4-20(19)13-22)24-23-25(2 7)28-16-29-26(23)32(30-24 )14-18-8-10-31(3)11-9-18/ h4-7,12-13,16-18H,8-11,14 -15H2,1-3H3,(H2,27,28,29); GOKRPYKIPRDTFC-UHFFFAOYSA-N |
n1c(c2c(nc1)n(nc2c4cc3ccc(OCC(C)C)cc3cc4 )CC5CCN(C)CC5)N; CC(C)COc1ccc2cc(ccc2c1) c3nn(CC4CCN(C)CC4)c5ncnc(N)c35; CC(C)COc 1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC 5)C)N |
1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine |
| 44279 | V69 ZINC000584905710 |
1 | C23 H43 N3 O5 | InChI=1S/C23H43N3O5/c1-4- 5-7-10-19-11-8-6-9-14-24- 21(28)13-12-18(16-27)25-2 2(29)20(15-17(2)3)26-23(3 0)31-19/h17-20,27H,4-16H2 ,1-3H3,(H,24,28)(H,25,29) (H,26,30)/t18-,19+,20-/m0 /s1; RKQBXGIWUUASPA-ZCNNSNEGSA-N |
CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)C C(C)C)CO; CCCCC[C@@H]1CCCCCNC(=O)CC[C@H] (NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO; CCCCC[ C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H] (CC(C)C)NC(=O)O1; CCCCCC1CCCCCNC(CCC(NC( C(NC(O1)=O)CC(C)C)=O)CO)=O; CCCCC[CH]1CC CCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC( =O)O1 |
(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
| 44280 | V6A | 5 | C17 H13 F6 N7 O | InChI=1S/C17H13F6N7O/c18- 16(19,20)11-5-10(6-12(7-1 1)17(21,22)23)15-26-9-30( 29-15)4-1-14(31)28-27-13- 8-24-2-3-25-13/h2-3,5-9H, 1,4H2,(H,25,27)(H,28,31); SRMSVLNNUIPUGA-UHFFFAOYSA-N |
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O )NNc3cnccn3)n2; c1cnc(cn1)NNC(=O)CCn2cnc (n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F; c3n(CC C(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C (F)(F)F)n3 |
selinexor, bound form; 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
| 44281 | V6B CHEMBL4850857 |
4 | C24 H30 Br2 N6 O3 | InChI=1S/C24H30Br2N6O3/c1 -15-11-20(26)16(12-19(15) 25)13-28-23-29-14-18(21(3 1-23)30-17-5-2-3-6-17)22( 33)27-7-4-8-32-9-10-35-24 (32)34/h11-12,14,17H,2-10 ,13H2,1H3,(H,27,33)(H2,28 ,29,30,31); BPLPIBNWDLPUKP-UHFFFAOYSA-N |
Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c( NC4CCCC4)n2)cc1Br; Cc1cc(c(cc1Br)CNc2ncc (c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Br |
2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide |
| 44282 | V6C CHEMBL1725693 ZINC000000411422 |
1 | C8 H8 N4 O | InChI=1S/C8H8N4O/c1-13-8- 4-2-3-7(5-8)12-6-9-10-11- 12/h2-6H,1H3; MDTADZVGCMQTQW-UHFFFAOYSA-N |
COc1cccc(c1)n2cnnn2 | 1-(3-methoxyphenyl)-1,2,3,4-tetrazole |
| 44283 | V6D | 1 | C30 H43 N3 O4 S | InChI=1S/C30H43N3O4S/c1-2 1(14-15-33(5)6)10-11-23(3 )17-27-19-28-32-26(20-38- 28)13-12-25(31)18-30(35)3 6-24(4)16-22(2)8-7-9-29(3 4)37-27/h7-11,14,17,20,24 -25,27H,12-13,15-16,18-19 ,31H2,1-6H3/b9-7-,11-10+, 21-14+,22-8+,23-17+/t24-, 25+,27+/m0/s1; OKCOLQKYUABEJR-GFYARHHKSA-N |
C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1 )C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C) C; C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH ](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C; CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O) O1)N)C=C(C)C=CC(=CCN(C)C)C)C; C[C@H]1C\C (=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)C C(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C; C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2 )CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN (C)C)/C)/C |
(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione; des-methyl Pateamine A |
| 44284 | V6E | 4 | C24 H30 Cl2 N6 O2 | InChI=1S/C24H30Cl2N6O2/c2 5-19-9-8-16(13-20(19)26)1 4-28-24-29-15-18(22(31-24 )30-17-5-1-2-6-17)23(34)2 7-10-4-12-32-11-3-7-21(32 )33/h8-9,13,15,17H,1-7,10 -12,14H2,(H,27,34)(H2,28, 29,30,31); YQQNQEYAEXRCJS-UHFFFAOYSA-N |
Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4 CCCC4)n2)cc1Cl; c1cc(c(cc1CNc2ncc(c(n2)N C3CCCC3)C(=O)NCCCN4CCCC4=O)Cl)Cl |
4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
| 44285 | V6F CHEMBL3108877 |
4 | C8 H14 N2 O3 | InChI=1S/C8H14N2O3/c1-5(1 1)10-4-6(12)3-7(10)8(13)9 -2/h6-7,12H,3-4H2,1-2H3,( H,9,13)/t6-,7+/m1/s1; XAZYBLFYZNUKHD-RQJHMYQMSA-N |
CC(=O)N1CC(CC1C(=O)NC)O; CC(=O)N1C[C@@H] (C[C@H]1C(=O)NC)O; CNC(=O)[CH]1C[CH](O)C N1C(C)=O; CNC(=O)[C@@H]1C[C@@H](O)CN1C(C )=O; O=C(N1C(C(=O)NC)CC(O)C1)C |
(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide |
| 44286 | V6G CHEMBL4446782 DB18964 |
2 | C48 H48 F2 N10 O5 | InChI=1S/C48H48F2N10O5/c1 -25-18-32(19-26(2)40(25)4 9)60-42(58-16-15-57(46(58 )63)37-11-10-36-33(41(37) 50)24-51-55(36)7)39-28(4) 56(14-12-34(39)53-60)43(6 1)38-21-31-20-29(30-13-17 -64-47(5,6)23-30)8-9-35(3 1)59(38)48(22-27(48)3)44- 52-45(62)65-54-44/h8-11,1 5-16,18-21,24,27-28,30H,1 2-14,17,22-23H2,1-7H3,(H, 52,54,62)/t27-,28-,30-,48 -/m0/s1; USUWIEBBBWHKNI-KHIFEHGGSA-N |
Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c 4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC (C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C; C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C) (C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c( N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH] 5C)C%11=NOC(=O)N%11; C[C@H]1C[C@@]1(n2c( cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CC c6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9c cc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(= O)N%11; c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3) C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)n c6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C% 11(C=%10NC(=O)ON=%10)CC%11C; Cc1cc(cc(c1 F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc( ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H] 8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cn n2C |
3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one |
| 44287 | V6H CHEMBL4856516 |
1 | C24 H30 F2 N6 O2 | InChI=1S/C24H30F2N6O2/c25 -17-8-9-20(26)16(13-17)14 -28-24-29-15-19(22(31-24) 30-18-5-1-2-6-18)23(34)27 -10-4-12-32-11-3-7-21(32) 33/h8-9,13,15,18H,1-7,10- 12,14H2,(H,27,34)(H2,28,2 9,30,31); CGCYACANDHXNLI-UHFFFAOYSA-N |
c1cc(c(cc1F)CNc2ncc(c(n2)NC3CCCC3)C(=O)N CCCN4CCCC4=O)F; Fc1ccc(F)c(CNc2ncc(C(=O) NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1 |
2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
| 44288 | V6I ZINC000000029491 |
1 | C7 H8 F N O2 S | InChI=1S/C7H8FNO2S/c1-12( 10,11)9-7-5-3-2-4-6(7)8/h 2-5,9H,1H3; DJLCKPRURZWUOU-UHFFFAOYSA-N |
C[S](=O)(=O)Nc1ccccc1F; O=S(C)(=O)Nc1ccc cc1F; CS(=O)(=O)Nc1ccccc1F |
N-(2-fluorophenyl)methanesulfonamide |
| 44289 | V6K | 1 | C16 H19 N3 O3 | InChI=1S/C16H19N3O3/c17-1 2-14(11-13-1-3-15(20)4-2- 13)16(21)18-5-6-19-7-9-22 -10-8-19/h1-4,11,20H,5-10 H2,(H,18,21)/b14-11+; FJCWZDJYNREWJS-SDNWHVSQSA-N |
c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O; c1c c(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O; Oc1 ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2; Oc1c cc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2 |
(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide |
| 44290 | V6L CHEMBL5493102 ZINC000071112499 |
1 | C10 H15 N3 O | InChI=1S/C10H15N3O/c1-7-6 -9(13-12-7)10(14)11-8-4-2 -3-5-8/h6,8H,2-5H2,1H3,(H ,11,14)(H,12,13); VOPDIXWMEBTVAM-UHFFFAOYSA-N |
Cc1cc([nH]n1)C(=O)NC2CCCC2 | ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide |
| 44291 | V6M CHEMBL2314511 ZINC000012650903 |
6 | C16 H13 N O2 | InChI=1S/C16H13NO2/c1-10- 6-5-9-12-13(11-7-3-2-4-8- 11)15(16(18)19)17-14(10)1 2/h2-9,17H,1H3,(H,18,19); OSOLISRTJWBBIW-UHFFFAOYSA-N |
Cc1cccc2c1[nH]c(C(O)=O)c2c3ccccc3; Cc1cc cc2c1[nH]c(c2c3ccccc3)C(=O)O; c2(c(c1ccc cc1)c3c(n2)c(ccc3)C)C(O)=O |
7-methyl-3-phenyl-1H-indole-2-carboxylic acid |
| 44292 | V6N | 1 | C17 H19 N5 O2 | InChI=1S/C17H19N5O2/c18-1 1-15(9-13-1-2-14-12-20-21 -16(14)10-13)17(23)19-3-4 -22-5-7-24-8-6-22/h1-2,9- 10,12H,3-8H2,(H,19,23)(H, 20,21)/b15-9+; DCPLXQDYVXXNNX-OQLLNIDSSA-N |
c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3 ; c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3C COCC3; O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc 3c2)C#N; O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH ]nc3c2)/C#N |
(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide |
| 44293 | V6P CHEMBL2163966 ZINC000000261807 |
7 | C12 H10 O2 | InChI=1S/C12H10O2/c13-10- 5-4-8-12(9-10)14-11-6-2-1 -3-7-11/h1-9,13H; HBUCPZGYBSEEHF-UHFFFAOYSA-N |
Oc1cccc(Oc2ccccc2)c1; c1ccc(cc1)Oc2cccc( c2)O; c1c(cccc1O)Oc2ccccc2 |
3-phenoxyphenol |
| 44294 | V6Q ZINC000000164573 |
1 | C8 H11 N O | InChI=1S/C8H11NO/c1-10-8- 5-3-2-4-7(8)6-9/h2-5H,6,9 H2,1H3; PXJACNDVRNAFHD-UHFFFAOYSA-N |
COc1ccccc1CN | (2-methoxyphenyl)methanamine |
| 44295 | V6R CHEMBL4917818 ZINC000037507214 |
3 | C12 H17 F N2 O | InChI=1S/C12H17FN2O/c1-3- 11(14)12(16)15(2)8-9-6-4- 5-7-10(9)13/h4-7,11H,3,8, 14H2,1-2H3/t11-/m0/s1; XGMLBICNMQKJQY-NSHDSACASA-N |
CCC(C(=O)N(C)Cc1ccccc1F)N; CC[C@@H](C(=O )N(C)Cc1ccccc1F)N; CC[CH](N)C(=O)N(C)Cc1 ccccc1F; CC[C@H](N)C(=O)N(C)Cc1ccccc1F; Fc1ccccc1CN(C)C(=O)C(N)CC |
(2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide |
| 44296 | V6S ZINC000002527902 |
4 | C13 H10 O4 | InChI=1S/C13H10O4/c14-10- 2-1-3-12(8-10)17-11-6-4-9 (5-7-11)13(15)16/h1-8,14H ,(H,15,16); DEDKCEDXZJIDKZ-UHFFFAOYSA-N |
OC(=O)c1ccc(Oc2cccc(O)c2)cc1; c1c(cc(cc1 )Oc2ccc(cc2)C(O)=O)O; c1cc(cc(c1)Oc2ccc( cc2)C(=O)O)O |
4-(3-hydroxyphenoxy)benzoic acid |
| 44297 | V6T | 0 | C22 H26 N3 O4 | InChI=1S/C22H25N3O4/c1-14 -23-18(11-15-12-19(28-5)2 1(26)20(13-15)29-6)22(27) 24(14)16-7-9-17(10-8-16)2 5(2,3)4/h7-13H,1-6H3/p+1; SMSBZPALSUJZFM-UHFFFAOYSA-O |
CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c 3ccc(cc3)[N+](C)(C)C; CC1=NC(=Cc2cc(c(c( c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc (cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)/C=C/ 2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C |
DMHBI+; 5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one |
| 44298 | V6U CHEMBL5219530 |
1 | C17 H16 Cl N5 O2 | InChI=1S/C17H16ClN5O2/c1- 23-9-11(7-10-5-3-4-6-12(1 0)16(24)25-2)15(22-23)13- 8-14(18)21-17(19)20-13/h3 -6,8-9H,7H2,1-2H3,(H2,19, 20,21); FIUGGTKIGCZJJN-UHFFFAOYSA-N |
Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O )OC; COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)n c(N)n3 |
methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate |
| 44299 | V6V ZINC000000521431 |
7 | C10 H8 Br N O2 | InChI=1S/C10H8BrNO2/c1-5- 7-4-6(11)2-3-8(7)12-9(5)1 0(13)14/h2-4,12H,1H3,(H,1 3,14); YUMRTSLYUVLHQK-UHFFFAOYSA-N |
Cc1c2cc(ccc2[nH]c1C(=O)O)Br; Cc2c1c(ccc( c1)Br)nc2C(O)=O; Cc1c([nH]c2ccc(Br)cc12) C(O)=O |
5-bromo-3-methyl-1H-indole-2-carboxylic acid |
| 44300 | V6W | 0 | C13 H14 N2 O4 | InChI=1S/C13H14N2O4/c14-1 0(13(18)19)5-8-6-15(7-12( 16)17)11-4-2-1-3-9(8)11/h 1-4,6,10H,5,7,14H2,(H,16, 17)(H,18,19)/t10-/m0/s1; NUIINCMATQEUSS-JTQLQIEISA-N |
N[C@@H](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O; N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O; c1 ccc2c(c1)c(cn2CC(=O)O)CC(C(=O)O)N; c1ccc 2c(c1)c(cn2CC(=O)O)C[C@@H](C(=O)O)N |
NE-Acetyl-L-tryptophan |
| 44301 | V6X CHEMBL4277264 |
1 | C21 H16 N4 O2 | InChI=1S/C21H16N4O2/c1-13 -11-15(27-21-17-6-10-26-1 8(17)5-7-23-21)3-4-16(13) 20-14(2)24-12-19-22-8-9-2 5(19)20/h3-12H,1-2H3; HWAIAGZSWHOLLK-UHFFFAOYSA-N |
Cc1cc(ccc1c2c(ncc3n2ccn3)C)Oc4c5ccoc5ccn 4; Cc1cc(Oc2nccc3occc23)ccc1c4n5ccnc5cnc 4C |
4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine; PF-6142 |
| 44302 | V6Y | 5 | C29 H21 N O6 | InChI=1S/C29H21NO6/c31-28 (32)19-11-13-21(14-12-19) 36-23-8-3-5-18(15-23)17-3 5-22-7-4-6-20(16-22)26-24 -9-1-2-10-25(24)30-27(26) 29(33)34/h1-16,30H,17H2,( H,31,32)(H,33,34); PSBGQCWQSZIAEZ-UHFFFAOYSA-N |
c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OC c4cccc(c4)Oc5ccc(cc5)C(=O)O; c2cc1nc(C(= O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc (cc5)C(O)=O; OC(=O)c1[nH]c2ccccc2c1c3ccc c(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3 |
3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid |
| 44303 | V6Z ZINC000000437252 |
3 | C10 H10 Cl N O3 | InChI=1S/C10H10ClNO3/c1-1 5-9(13)6-12-10(14)7-4-2-3 -5-8(7)11/h2-5H,6H2,1H3,( H,12,14); NVWHFQJYAXGYIN-UHFFFAOYSA-N |
COC(=O)CNC(=O)c1ccccc1Cl; O=C(NCC(=O)OC) c1ccccc1Cl |
methyl N-(2-chlorobenzoyl)glycinate |
| 44304 | V70 | 0 | C38 H26 N6 Ru | InChI=1S/C14H10N2.2C12H8N 2.Ru/c15-13-11-7-3-1-5-9( 11)10-6-2-4-8-12(10)14(13 )16;2*1-3-9-5-6-10-4-2-8- 14-12(10)11(9)13-7-1;/h1- 8,15-16H;2*1-8H;/q-2;;;+6; NZHSMVAAQVBIPV-UHFFFAOYSA-N |
c1ccc2c(c1)c3ccccc3c4c2N[Ru]56(N4)([n+]7 cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+ ]6cccc1cc2; N1c2c(N[Ru]134([n+]5cccc6ccc 7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c %10c89)c%11ccccc%11c%12ccccc2%12 |
ruthenium polypyridyl complex (delta enantiomer) |
| 44305 | V71 ZINC000584905703 |
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-RMDUJVAESA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O )[CH]2O)[CH](N)[CH](O)[CH]1F; 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; 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; C1(C(C(O)C(C(CN)O1)F)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-galactopyranoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside |
| 44306 | V72 | 1 | C19 H24 N6 O2 | InChI=1S/C19H24N6O2/c1-5- 17(26)24(4)14-8-19(2,9-14 )27-18-16-6-7-20-25(16)12 -15(22-18)13-10-21-23(3)1 1-13/h6-7,10-12,14H,5,8-9 H2,1-4H3/t14-,19-; MOIIQKULMWBCCK-QUWSVYMGSA-N |
CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1 cn(C)nc1; CCC(=O)N(C)[C@H]1C[C@](C)(C1)O c2nc(cn3nccc23)c4cnn(C)c4; CCC(=O)N(C)C1 CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C; CCC (=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23) c4cnn(C)c4 |
N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide |
| 44307 | V73 ZINC000003064212 |
1 | C11 H15 N O2 | InChI=1S/C11H15NO2/c1-12( 7-8-13)11(14)9-10-5-3-2-4 -6-10/h2-6,13H,7-9H2,1H3; PWWHTAFTALYTRT-UHFFFAOYSA-N |
O=C(Cc1ccccc1)N(C)CCO; CN(CCO)C(=O)Cc1cc ccc1 |
N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide |
| 44308 | V74 | 2 | C30 H23 N O6 | InChI=1S/C30H23NO6/c32-29 (33)21-11-13-23(14-12-21) 37-24-8-4-6-20(16-24)18-3 6-17-19-5-3-7-22(15-19)27 -25-9-1-2-10-26(25)31-28( 27)30(34)35/h1-16,31H,17- 18H2,(H,32,33)(H,34,35); LURNKRQADJFMRR-UHFFFAOYSA-N |
OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(O c5ccc(cc5)C(O)=O)c4)c3; c1cc(cc(c1)Oc2cc c(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O) =O)ccc5; c1ccc2c(c1)c(c([nH]2)C(=O)O)c3c ccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O |
3-[3-({[3-(4-carboxyphenoxy)phenyl]methoxy}methyl)phenyl]-1H-indole-2-carboxylic acid |
| 44309 | V75 | 6 | C10 H14 O8 | InChI=1S/C10H14O8/c1-4(11 )17-6-3-16-9(10(14)15)7(1 3)8(6)18-5(2)12/h6-9,13H, 3H2,1-2H3,(H,14,15)/t6-,7 -,8+,9-/m0/s1; PUWANSDFPUWGOX-MAUMQABQSA-N |
CC(=O)O[C@H]1CO[C@@H]([C@@H](O)[C@@H]1OC (C)=O)C(O)=O; CC(=O)OC1COC(C(C1OC(=O)C)O )C(=O)O; CC(=O)O[C@H]1CO[C@@H]([C@H]([C@ @H]1OC(=O)C)O)C(=O)O; CC(=O)O[CH]1CO[CH] ([CH](O)[CH]1OC(C)=O)C(O)=O |
(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid |
| 44310 | V77 | 2 | C16 H23 Cl O3 | InChI=1S/C16H23ClO3/c1-2- 3-4-5-6-7-15(20-12-16(18) 19)13-8-10-14(17)11-9-13/ h8-11,15H,2-7,12H2,1H3,(H ,18,19)/t15-/m0/s1; AYARWYQDJCOTIK-HNNXBMFYSA-N |
c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl; CCCCCC CC(c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[C@@H]( c1ccc(cc1)Cl)OCC(=O)O; CCCCCCC[CH](OCC(O )=O)c1ccc(Cl)cc1; CCCCCCC[C@H](OCC(O)=O) c1ccc(Cl)cc1 |
{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid |
| 44311 | V78 ZINC000263620300 |
4 | C40 H55 N5 O6 S | InChI=1S/C40H55N5O6S/c1-2 7(2)33-35(46)41-21-8-7-10 -28-11-13-29(14-12-28)24- 40(50,37(48)42-33)20-9-22 -45(44-36(47)34(39(3,4)5) 43-38(49)51-6)25-30-15-17 -31(18-16-30)32-19-23-52- 26-32/h7-8,11-18,23,26-27 ,32-34,50H,9-10,19-22,24- 25H2,1-6H3,(H,41,46)(H,42 ,48)(H,43,49)(H,44,47)/b8 -7-/t32-,33+,34-,40-/m1/s 1; CCIGJYBWBZXKTK-ZFOWIRSQSA-N |
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc (C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3 ccc(cc3)[C@@H]4C[CH]=[S]=[CH]4)C(C)(C)C; CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@ ](C(=O)N1)(CCCN(Cc3ccc(cc3)[C@@H]4CC=S=C 4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(= O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC (=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)[CH] 4C[CH]=[S]=[CH]4)C(C)(C)C; CC(C)C1C(=O)N CC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(c c3)C4CC=S=C4)NC(=O)C(C(C)(C)C)NC(=O)OC)O |
methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
| 44312 | V79 | 9 | C34 H34 Cu N4 O6 | InChI=1S/C34H36N4O6.Cu/c1 -7-19-15(3)23-12-25-17(5) 21(9-10-29(39)40)32(37-25 )22(11-30(41)42)33-31(34( 43)44)18(6)26(38-33)14-28 -20(8-2)16(4)24(36-28)13- 27(19)35-23;/h7,12-14,17, 21H,1,8-11H2,2-6H3,(H5,35 ,36,37,38,39,40,41,42,43, 44);/q;+4/p-2/t17-,21+;/m 0./s1; YJPOIBSDHKWDGX-CQVJSGDESA-L |
CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c( c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c 7C)C(=O)O)C)C=C)C; CCC1=C(C)C2=Cc3n4c(C= C5[CH](C)[CH](CCC(O)=O)C6=[N+]5[Cu]47[N] 8C(=CC1=[N+]27)C(=C(C(O)=O)C8=C6CC(O)=O) C)c(C)c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[C@@ H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N @]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O )=O)C)c(C)c3C=C |
copper; trisodium; 18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate |
| 44313 | V7A CHEMBL2364632 DB12035 ZINC000072319783 |
0 | C24 H29 N3 O8 | InChI=1S/C24H29N3O8/c1-26 (2)18-13-8-11-7-12-10(9-2 7(3)35-4)5-6-14(28)16(12) 19(29)15(11)21(31)24(13,3 4)22(32)17(20(18)30)23(25 )33/h5-6,11,13,18,28,30-3 1,34H,7-9H2,1-4H3,(H2,25, 33)/t11-,13-,18-,24-/m0/s 1; PQJQFLNBMSCUSH-SBAJWEJLSA-N |
CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1 2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc( O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2 (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H]( C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4= O)O |
Sarecycline |
| 44314 | V7B | 19 | C43 H80 O15 | InChI=1S/C43H80O15/c1-29( 2)21-17-13-9-5-7-11-15-19 -23-34(46)53-27-31(55-35( 47)24-20-16-12-8-6-10-14- 18-22-30(3)4)28-54-42-40( 52)38(50)41(33(26-45)57-4 2)58-43-39(51)37(49)36(48 )32(25-44)56-43/h29-33,36 -45,48-52H,5-28H2,1-4H3/t 31-,32-,33-,36-,37+,38-,3 9-,40-,41-,42-,43-/m1/s1; FZSILUNLAKMVHD-KBRRZRKCSA-N |
CC(C)CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCC CCCCCC(C)C; CC(C)CCCCCCCCCCC(=O)OC[C@H]( CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO) O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO) O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C; CC(C)CC CCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH] (O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH ](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C; CC(C)C CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO )[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]( O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC CCC(C)C |
[(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate |
| 44315 | V7C ZINC000054157194 |
2 | C11 H12 N2 O | InChI=1S/C11H12N2O/c1-9(7 -12)8-13-11(14)10-5-3-2-4 -6-10/h2-6,9H,8H2,1H3,(H, 13,14)/t9-/m0/s1; AWGRQXJTSPUZDZ-VIFPVBQESA-N |
C[CH](CNC(=O)c1ccccc1)C#N; O=C(NCC(C)C#N )c1ccccc1; CC(CNC(=O)c1ccccc1)C#N; C[C@H ](CNC(=O)c1ccccc1)C#N |
N-[(2R)-2-cyanopropyl]benzamide |
| 44316 | V7D | 1 | C16 H24 N3 O7 P | InChI=1S/C16H24N3O7P/c1-2 -12(14(22)19-10-13(20)21) 26-27(9-8-16(17,18)15(23) 24)25-11-6-4-3-5-7-11/h3- 7,12H,2,8-10,17-18H2,1H3, (H,19,22)(H,20,21)(H,23,2 4)/t12-,27-/m0/s1; TVQHRKKZDSLIPL-JWNZJDHWSA-N |
OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O )=O)=O; CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1c cccc1)C(=O)NCC(O)=O; CCC(C(=O)NCC(=O)O)O P(CCC(C(=O)O)(N)N)Oc1ccccc1; CCC(C(=O)NC C(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1; CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc 1)C(=O)NCC(O)=O |
2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid |
| 44317 | V7E | 1 | C20 H24 N10 O12 P2 | InChI=1S/C20H24N10O12P2/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-11(31)13-7(39-1 9)1-37-43(33,34)42-14-8(2 -38-44(35,36)41-13)40-20( 12(14)32)30-6-28-10-16(22 )24-4-26-18(10)30/h3-8,11 -14,19-20,31-32H,1-2H2,(H ,33,34)(H,35,36)(H2,21,23 ,25)(H2,22,24,26)/t7-,8-, 11+,12+,13-,14-,19-,20-/m 1/s1; PDXMFTWFFKBFIN-SVHUXIIHSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]4[C@H ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O )O[C@H]([C@H]5O)n6cnc7c6ncnc7N)O)O)N; c1 nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C( COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O)N ; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O )O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[C H]4[CH]3O)n6cnc7c(N)ncnc67; Nc1ncnc2n(cn c12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C @H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4 [C@@H]3O)n6cnc7c(N)ncnc67 |
3',3'-c-di-araAMP; (1S,6R,8R,9S,10S,15R,17R,18S)-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^5-diphosphatricyclo[13.3.0.0^{6,10}]octadecane-9,18-diol |
| 44318 | V7F | 0 | C38 H26 N6 Ru | InChI=1S/C14H10N2.2C12H8N 2.Ru/c15-13-11-7-3-1-5-9( 11)10-6-2-4-8-12(10)14(13 )16;2*1-3-9-5-6-10-4-2-8- 14-12(10)11(9)13-7-1;/h1- 8,15-16H;2*1-8H;/q-2;;;+6; NZHSMVAAQVBIPV-UHFFFAOYSA-N |
c1ccc2c(c1)c3ccccc3c4c2N[Ru]56(N4)([n+]7 cccc8c7c9[n+]5cccc9cc8)[n+]1cccc2c1c1[n+ ]6cccc1cc2; N1c2c(N[Ru]134([n+]5cccc6ccc 7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c %10c89)c%11ccccc%11c%12ccccc2%12 |
ruthenium polypyridyl complex (lambda enantiomer) |
| 44319 | V7G | 5 | C30 H35 N5 O5 S | InChI=1S/C30H35N5O5S/c1-1 6(2)13-22(34-29(39)23-15- 18-19(32-23)8-6-9-24(18)4 0-3)28(38)33-21(14-17-11- 12-31-27(17)37)26(36)30-3 5-20-7-4-5-10-25(20)41-30 /h4-10,15-17,21-22,26,32, 36H,11-14H2,1-3H3,(H,31,3 7)(H,33,38)(H,34,39)/t17- ,21-,22-,26-/m0/s1; DHQWCSDZTRDSRP-XIBGDNMGSA-N |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1= O)[C@@H](c2nc3ccccc3s2)O)NC(=O)c4cc5c([n H]4)cccc5OC; COc1cccc2[nH]c(cc12)C(=O)N[ CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)[CH] (O)c4sc5ccccc5n4; C(C(NC(=O)C(NC(c2cc1c( OC)cccc1n2)=O)CC(C)C)CC3CCNC3=O)(c5nc4c( cccc4)s5)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C (c2nc3ccccc3s2)O)NC(=O)c4cc5c([nH]4)cccc 5OC; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC (C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H]( O)c4sc5ccccc5n4 |
N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide; GRL-024-20 |
| 44320 | V7H ZINC000098209521 |
4 | C28 H28 N2 O7 | InChI=1S/C28H28N2O7/c31-2 4(32)13-11-21-17-36-26-23 (37-21)12-10-20(25(26)28( 34)35)16-29-15-19-8-4-5-9 -22(19)27(33)30-14-18-6-2 -1-3-7-18/h1-10,12,21,29H ,11,13-17H2,(H,30,33)(H,3 1,32)(H,34,35)/t21-/m0/s1; XIYPVINZCFCPIP-NRFANRHFSA-N |
OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(= O)NCc4ccccc4)c2C(O)=O; c1ccc(cc1)CNC(=O) c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(= O)O; O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNC c4ccccc4C(=O)NCc3ccccc3; c1ccc(cc1)CNC(= O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O 4)CCC(=O)O; OC(=O)CC[C@H]1COc2c(O1)ccc(C NCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O |
(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| 44321 | V7I | 1 | C20 H24 N6 O2 | InChI=1S/C20H24N6O2/c1-4- 18(27)25-8-6-14-17(25)9-2 0(14,2)28-19-16-5-7-21-26 (16)12-15(23-19)13-10-22- 24(3)11-13/h5,7,10-12,14, 17H,4,6,8-9H2,1-3H3/t14?, 17-,20-/m0/s1; AJJZIJYLCBVMRU-DRWNPLCXSA-N |
CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5c nn(c5)C; CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc 3nc(cn4nccc34)c5cnn(C)c5; CCC(=O)N1CCC2C 1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1; CCC(= O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc (n3)c5cnn(c5)C; CCC(=O)N1CC[C@@H]2[C@H]1 C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5 |
1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one |
| 44322 | V7J | 0 | C6 H8 N2 O3 | InChI=1S/C6H8N2O3/c7-4(9) 3-8-5(10)1-2-6(8)11/h1-3H 2,(H2,7,9); RLSJGKULBJWLEW-UHFFFAOYSA-N |
C1CC(=O)N(C1=O)CC(=O)N; C(N)(CN1C(=O)CCC 1=O)=O; NC(=O)CN1C(=O)CCC1=O |
2-(2,5-dioxopyrrolidin-1-yl)acetamide |
| 44323 | V7K | 1 | C16 H18 N6 O9 S | InChI=1S/C16H18N6O9S/c17- 7(16(27)28)1-4-11(23)19-8 (15(26)18-5-12(24)25)6-32 -10-3-2-9(22(29)30)13-14( 10)21-31-20-13/h2-3,7-8H, 1,4-6,17H2,(H,18,26)(H,19 ,23)(H,24,25)(H,27,28)/t7 -,8-/m0/s1; DLEOMDYTCAPLNH-YUMQZZPRSA-N |
c1cc(c2c(c1[N+](=O)[O-])non2)SC[C@@H](C( =O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N; c1c c(c2c(c1[N+](=O)[O-])non2)SCC(C(=O)NCC(= O)O)NC(=O)CCC(C(=O)O)N; N[CH](CCC(=O)N[C H](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NC C(O)=O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS c1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)= O)C(O)=O |
(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
| 44324 | V7L ZINC000019814208 |
1 | C9 H13 N3 O | InChI=1S/C9H13N3O/c1-10-7 -9(13)12(2)8-5-3-4-6-11-8 /h3-6,10H,7H2,1-2H3; NMGYUUWTXRESMX-UHFFFAOYSA-N |
CN(C(=O)CNC)c1ccccn1; CNCC(=O)N(C)c1cccc n1 |
N,N~2~-dimethyl-N-(pyridin-2-yl)glycinamide |
| 44325 | V7M ZINC000002169281 |
0 | C8 H9 F | InChI=1S/C8H9F/c1-6-3-7(2 )5-8(9)4-6/h3-5H,1-2H3; RCWIWNUVHNAUQC-UHFFFAOYSA-N |
Cc1cc(cc(c1)F)C; Cc1cc(cc(c1)C)F; Cc1cc( C)cc(F)c1 |
1-fluoro-3,5-dimethylbenzene |
| 44326 | V7N | 637 | C41 H54 O4 | InChI=1S/C41H54O4/c1-33(2 0-12-21-35(3)22-13-23-36( 4)24-14-28-38(6)40(43)44) 18-10-11-19-34(2)25-15-29 -39(32-42)30-16-26-37(5)2 7-17-31-41(7,8)45-9/h10-1 2,14-21,23-30,32H,13,22,3 1H2,1-9H3,(H,43,44)/b11-1 0+,20-12+,24-14+,25-15+,2 7-17+,30-16+,33-18+,34-19 +,35-21+,36-23+,37-26+,38 -28+,39-29-; XLPMAXZHNMJTID-YBNWOPDJSA-N |
C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C=C \C=C(/C)\C=C\CC(C)(C)OC)/C=O)\C)/CC/C=C( \C)/C=C/C=C(\C)/C(=O)O; COC(C)(C)C/C=C/C (C)=C/C=C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C) /C=C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C(O)=O; CC(=CC=CC(=CC=CC=C(C)C=CC=C(C=CC=C(C)C= CCC(C)(C)OC)C=O)C)CCC=C(C)C=CC=C(C)C(=O) O; COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C) =CC=CC=C(C)C=CC=C(C)CCC=C(C)C=CC=C(C)C(O )=O |
(2~{E},4~{E},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E},26~{E},28~{E})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid |
| 44327 | V7O | 10 | O19 V7 | InChI=1S/19O.7V; CTUXFMMCMPZRLK-UHFFFAOYSA-N |
O=[V](=O)[O@@]([V](=O)(=O)=O)[V](=O)(=O) O[V](=O)(=O)O[V](=O)O([V](=O)=O)[V](=O)( =O)=O; O=[V]O[V](=O)(=O)O[V](=O)(=O)O[V] (=O)=O.O=[V](=O)O[V](=O)(=O)=O.O=[V](=O) =O; O=[V](=O)O([V](=O)O[V](=O)(=O)O[V](= O)(=O)O([V](=O)=O)[V](=O)(=O)=O)[V](=O)( =O)=O |
META VANADATE |
| 44328 | V7P | 0 | C12 H11 F N2 O2 | InChI=1S/C12H11FN2O2/c13- 8-1-2-11-9(6-8)7(3-4-15-1 1)5-10(14)12(16)17/h1-4,6 ,10H,5,14H2,(H,16,17)/t10 -/m0/s1; OZPFCLPKUBXWSH-JTQLQIEISA-N |
N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O; N[CH] (Cc1ccnc2ccc(F)cc12)C(O)=O; c1cc2c(cc1F) c(ccn2)C[C@@H](C(=O)O)N; c1cc2c(cc1F)c(c cn2)CC(C(=O)O)N; c2(F)ccc1c(c(ccn1)CC(C= O)N)c2 |
(2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal |
| 44329 | V7Q ZINC000002548455 |
6 | C7 H7 N3 S | InChI=1S/C7H7N3S/c8-4-5-2 -1-3-6-7(5)10-11-9-6/h1-3 H,4,8H2; HMEXAOROCQLCJX-UHFFFAOYSA-N |
c1cc(c2c(c1)nsn2)CN; NCc1cccc2nsnc12 | 2,1,3-benzothiadiazol-4-ylmethanamine; Benzo[c][1,2,5]thiadiazol-4-ylmethanamine; 2795209 |
| 44330 | V7R | 2 | C12 H18 N2 O3 S | InChI=1S/C12H18N2O3S/c13- 9-1-7-12(8-2-9)18(16,17)1 4-10-3-5-11(15)6-4-10/h1- 2,7-8,10-11,14-15H,3-6,13 H2/t10-,11-; VKVIEHIBAUUKCF-XYPYZODXSA-N |
c1cc(ccc1N)S(=O)(=O)NC2CCC(CC2)O; Nc1ccc (cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2; Nc1c cc(cc1)[S](=O)(=O)N[C@@H]2CC[C@@H](O)CC2 |
4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide |
| 44331 | V7S ZINC000039220123 |
0 | C10 H14 S2 | InChI=1S/C10H14S2/c1-11-7 -9-4-3-5-10(6-9)8-12-2/h3 -6H,7-8H2,1-2H3; NKECAPVBRBLMHU-UHFFFAOYSA-N |
CSCc1cccc(c1)CSC; CSCc1cccc(CSC)c1 | 1,3-bis[(methylsulfanyl)methyl]benzene |
| 44332 | V7T | 1 | C7 H16 N4 O2 | InChI=1S/C7H16N4O2/c8-4-2 -1-3-5(6(12)13)11-7(9)10/ h5H,1-4,8H2,(H,12,13)(H4, 9,10,11)/t5-/m1/s1; FCYNCKFWUCHGHB-RXMQYKEDSA-N |
NCCCC[C@@H](NC(N)=N)C(O)=O; NCCCC[CH](NC (N)=N)C(O)=O; C(CCN)CC(C(=O)O)NC(=N)N; [ H]/N=C(\N)/N[C@H](CCCCN)C(=O)O |
(2R)-6-azanyl-2-carbamimidamido-hexanoic acid |
| 44333 | V7U CHEMBL354318 ZINC000003860429 |
0 | C6 H5 N3 O4 | InChI=1S/C6H5N3O4/c7-5-2- 1-4(8(10)11)3-6(5)9(12)13 /h1-3H,7H2; LXQOQPGNCGEELI-UHFFFAOYSA-N |
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N; N c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |
2,4-dinitroaniline |
| 44334 | V7V CHEMBL4162700 |
2 | C14 H10 N4 O2 | InChI=1S/C14H10N4O2/c19-1 4(20)12-6-2-4-10(8-12)9-3 -1-5-11(7-9)13-15-17-18-1 6-13/h1-8H,(H,19,20)(H,15 ,16,17,18); KEZGIRGXOUGLEM-UHFFFAOYSA-N |
c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)C(=O)O; OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3 |
3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid |
| 44335 | V7W ZINC000000054092 |
2 | C8 H9 N O2 S2 | InChI=1S/C8H9NO2S2/c10-8( 11)5-4-13-7(9-5)6-2-1-3-1 2-6/h1-3,5,7,9H,4H2,(H,10 ,11)/t5-,7-/m0/s1; ZUDFHYZUQCNUJF-FSPLSTOPSA-N |
OC(=O)[CH]1CS[CH](N1)c2sccc2; OC(=O)[C@@ H]1CS[C@H](N1)c2sccc2; c1cc(sc1)C2NC(CS2 )C(=O)O; c1cc(sc1)[C@H]2N[C@@H](CS2)C(=O )O |
(2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid |
| 44336 | V7X ZINC000034689287 |
1 | C10 H15 N3 | InChI=1S/C10H15N3/c11-8-9 -4-3-5-12-10(9)13-6-1-2-7 -13/h3-5H,1-2,6-8,11H2; VMMFMWFKCCKFII-UHFFFAOYSA-N |
c1cc(c(nc1)N2CCCC2)CN; NCc1cccnc1N1CCCC1 ; NCc1cccnc1N2CCCC2 |
1-[2-(pyrrolidin-1-yl)pyridin-3-yl]methanamine |
| 44337 | V7Y CHEMBL3984425 DB16296 ZINC000584906867 |
2 | C30 H24 N8 O2 | InChI=1S/C30H24N8O2/c1-19 (34-29(39)26-27(31)35-37- 15-7-14-32-28(26)37)24-16 -22-9-6-8-21(13-12-20-17- 33-36(2)18-20)25(22)30(40 )38(24)23-10-4-3-5-11-23/ h3-11,14-19H,1-2H3,(H2,31 ,35)(H,34,39)/t19-/m0/s1; XUMALORDVCFWKV-IBGZPJMESA-N |
C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#C c4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N; C[C@H ](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc 5cnn(C)c5)c4C(=O)N3c6ccccc6; Cn1cc(cn1)C #Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3nc ccn3nc4N)c5ccccc5; CC(C1=Cc2cccc(c2C(=O) N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5 nccc6)N; C[CH](NC(=O)c1c(N)nn2cccnc12)C3 =Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6 |
2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 44338 | V7Z CHEMBL305268 ZINC000043781235 |
2 | C H5 N O2 S | InChI=1S/CH5NO2S/c1-5(2,3 )4/h1H3,(H2,2,3,4); HNQIVZYLYMDVSB-UHFFFAOYSA-N |
CS(=O)(=O)N; C[S](N)(=O)=O | methanesulfonamide; 72879; Methane sulfonamide; Methylsulfonamide |
| 44339 | V80 CHEMBL5499684 |
8 | C17 H22 F2 N4 | InChI=1S/C17H22F2N4/c1-11 -8-14(22-17(20)21-11)5-4- 13-9-12(6-7-23(2)3)10-15( 18)16(13)19/h8-10H,4-7H2, 1-3H3,(H2,20,21,22); VWQYXRPMXXUGAZ-UHFFFAOYSA-N |
CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1; Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1; Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C |
4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine |
| 44340 | V81 CHEMBL4782083 |
1 | C24 H22 F3 N7 O | InChI=1S/C24H22F3N7O/c1-1 2(13-3-4-13)33-11-15-7-14 (8-17(24(25,26)27)19(15)2 3(33)35)18-5-6-34-22(30-1 8)20(21(28)31-34)16-9-29- 32(2)10-16/h5-10,12-13H,3 -4,11H2,1-2H3,(H2,28,31)/ t12-/m0/s1; CYAPSTHKVSVUQB-LBPRGKRZSA-N |
CC(C1CC1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4cc n5c(n4)c(c(n5)N)c6cnn(c6)C; C[C@@H](C1CC 1)N2Cc3cc(cc(c3C2=O)C(F)(F)F)c4ccn5nc(N) c(c6cnn(C)c6)c5n4; C[C@@H](C1CC1)N2Cc3cc (cc(c3C2=O)C(F)(F)F)c4ccn5c(n4)c(c(n5)N) c6cnn(c6)C; C[CH](C1CC1)N2Cc3cc(cc(c3C2= O)C(F)(F)F)c4ccn5nc(N)c(c6cnn(C)c6)c5n4; C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c 4nc6n(cc4)nc(c6c5cn(C)nc5)N)F |
5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one |
| 44341 | V82 | 1 | C50 H54 F N13 O17 | InChI=1S/C50H54FN13O17/c1 -26(65)52-19-29-24-64(50( 79)81-29)28-11-12-36(33(5 1)17-28)61-13-15-62(16-14 -61)49(78)80-25-63-23-27( 59-60-63)18-54-47(76)35(5 8-46(75)32-7-4-10-39(68)4 3(32)72)21-55-48(77)34(57 -45(74)31-6-3-9-38(67)42( 31)71)20-53-40(69)22-56-4 4(73)30-5-2-8-37(66)41(30 )70/h2-12,17,23,29,34-35, 66-68,70-72H,13-16,18-22, 24-25H2,1H3,(H,52,65)(H,5 3,69)(H,54,76)(H,55,77)(H ,56,73)(H,57,74)(H,58,75) /t29-,34-,35-/m0/s1; BNEIHKWYSZOFPI-LCFCVFAESA-N |
CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN( CC3)C(=O)OCn4cc(nn4)CNC(=O)C(CNC(=O)C(CN C(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6 O)O)NC(=O)c7cccc(c7O)O; CC(=O)NC[C@H]1CN (C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c ccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7ccc c(O)c7O)nn4)c(F)c2; CC(=O)NC[CH]1CN(C(=O )O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CNC(=O)[ CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5cccc(O)c 5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cccc(O)c7O )nn4)c(F)c2; CC(=O)NC[C@H]1CN(C(=O)O1)c2 ccc(c(c2)F)N3CCN(CC3)C(=O)OCn4cc(nn4)CNC (=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c5c ccc(c5O)O)NC(=O)c6cccc(c6O)O)NC(=O)c7ccc c(c7O)O |
[4-[[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]ethanoylamino]propanoyl]amino]propanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate |
| 44342 | V83 ZINC000004614208 |
1 | C19 H23 N O5 S | InChI=1S/C19H23NO5S/c1-25 -19(24)15-13-9-3-2-4-10-1 4(13)26-17(15)20-16(21)11 -7-5-6-8-12(11)18(22)23/h 5-6,11-12H,2-4,7-10H2,1H3 ,(H,20,21)(H,22,23)/t11-, 12-/m1/s1; ITTIIEUOMHMQAO-VXGBXAGGSA-N |
COC(=O)c1c2c(sc1NC(=O)[C@@H]3CC=CC[C@H]3 C(=O)O)CCCCC2; COC(=O)c1c2c(sc1NC(=O)C3C C=CCC3C(=O)O)CCCCC2; COC(=O)c1c(NC(=O)[C @@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13; O=C( O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC; COC(=O)c1c(NC(=O)[CH]2CC=CC[CH]2C(O)=O)s c3CCCCCc13 |
(1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid |
| 44343 | V84 CHEMBL5190157 |
1 | C25 H28 N6 O3 | InChI=1S/C25H28N6O3/c1-12 -7-15(8-16-11-30(25(34)20 (12)16)13(2)14-3-4-14)19- 5-6-31-23(28-19)21(22(26) 29-31)24(33)27-17-9-18(32 )10-17/h5-8,13-14,17-18,3 2H,3-4,9-11H2,1-2H3,(H2,2 6,29)(H,27,33)/t13-,17-,1 8-/m0/s1; DKTOKFSQYVFDRK-KKXDTOCCSA-N |
Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n 4)c(c(n5)N)C(=O)NC6CC(C6)O; C[C@@H](C1CC 1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O) N[C@@H]6C[C@@H](O)C6)c5n4; C[CH](C1CC1)N 2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C H]6C[CH](O)C6)c5n4; CC(N1Cc5c(C1=O)c(cc( c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C 6CC6; Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC 3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O |
2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| 44344 | V85 | 1 | C15 H15 N O S | InChI=1S/C15H15NOS/c17-15 (16-13-9-5-2-6-10-13)14(1 8)11-12-7-3-1-4-8-12/h1-1 0,14,18H,11H2,(H,16,17)/t 14-/m1/s1; TVHPOGBEVUIJPE-CQSZACIVSA-N |
c1ccc(cc1)CC(C(=O)Nc2ccccc2)S; S[C@H](Cc 1ccccc1)C(=O)Nc2ccccc2; S[CH](Cc1ccccc1) C(=O)Nc2ccccc2; c1ccc(cc1)C[C@H](C(=O)Nc 2ccccc2)S |
(2R)-N,3-diphenyl-2-sulfanyl-propanamide; N,3-diphenyl-2-sulfanylpropanamide; 113905928 |
| 44345 | V86 ZINC000005456608 |
0 | C9 H10 Br N O | InChI=1S/C9H10BrNO/c1-2-1 1-9(12)7-5-3-4-6-8(7)10/h 3-6H,2H2,1H3,(H,11,12); DWCBZUWYUAIEEP-UHFFFAOYSA-N |
O=C(NCC)c1ccccc1Br; CCNC(=O)c1ccccc1Br | 2-bromo-N-ethylbenzamide |
| 44346 | V87 CHEMBL4745910 ZINC000044122929 |
1 | C11 H15 N O | InChI=1S/C11H15NO/c13-10- 12-9-5-4-8-11-6-2-1-3-7-1 1/h1-3,6-7,10H,4-5,8-9H2, (H,12,13); FSDTVSVBONVQBJ-UHFFFAOYSA-N |
O=CNCCCCc1ccccc1; C(NCCCCc1ccccc1)=O; c1 ccc(cc1)CCCCNC=O |
N-(4-phenylbutyl)formamide |
| 44347 | V88 CHEMBL5575917 |
1 | C32 H47 N7 O2 | InChI=1S/C32H47N7O2/c1-23 (2)39-15-11-26(12-16-39)3 4-31-27-19-29(40-5)30(20- 28(27)35-32(36-31)33-13-1 7-37(3)4)41-18-8-14-38-21 -24-9-6-7-10-25(24)22-38/ h6-7,9-10,19-20,23,26H,8, 11-18,21-22H2,1-5H3,(H2,3 3,34,35,36); CHEFNBAYIGSOIR-UHFFFAOYSA-N |
CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NCCN(C )C)OCCCN4Cc5ccccc5C4)OC; COc1cc2c(NC3CCN (CC3)C(C)C)nc(NCCN(C)C)nc2cc1OCCCN4Cc5cc ccc5C4 |
7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2N-[2-(dimethylamino)ethyl]-6-methoxy-4N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine |
| 44348 | V8A CHEMBL257142 ZINC000095607768 |
0 | C42 H60 N8 O8 | InChI=1S/C42H60N8O8/c51-3 9-31-29-33(43-5-1-7-45-13 -21-55-22-14-45)37-35-32( 40(52)49(41(37)53)11-3-9- 47-17-25-57-26-18-47)30-3 4(44-6-2-8-46-15-23-56-24 -16-46)38(36(31)35)42(54) 50(39)12-4-10-48-19-27-58 -28-20-48/h29-30,43-44H,1 -28H2; PBXBULWQEKJFOX-UHFFFAOYSA-N |
c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7 )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1 )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(= O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8) =O |
2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
| 44349 | V8B | 1 | C17 H18 N2 O2 | InChI=1S/C17H18N2O2/c1-11 -4-9-15-16(20)18-14(10-19 (11)15)12-5-7-13(8-6-12)1 7(2,3)21/h4-9,21H,10H2,1- 3H3; SVPWRHUBABXQJA-UHFFFAOYSA-N |
Cc1ccc2n1CC(=NC2=O)c3ccc(cc3)C(C)(C)O | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one |
| 44350 | V8C | 0 | C25 H23 N3 O4 | InChI=1S/C25H23N3O4/c1-27 (2)15-6-9-18-21(12-15)32- 22-13-16(28(3)4)7-10-19(2 2)23(18)17-8-5-14(24(26)2 9)11-20(17)25(30)31/h5-13 H,1-4H3,(H2-,26,29,30,31); TZKHAYIVKGBSEZ-UHFFFAOYSA-N |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([ O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C( =O)[O-])C(=O)N |
5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate |
| 44351 | V8D CHEMBL681 DB00292 ZINC000000001408 |
17 | C14 H16 N2 O2 | InChI=1S/C14H16N2O2/c1-3- 18-14(17)13-9-15-10-16(13 )11(2)12-7-5-4-6-8-12/h4- 11H,3H2,1-2H3/t11-/m1/s1; NPUKDXXFDDZOKR-LLVKDONJSA-N |
CCOC(=O)c1cncn1[CH](C)c2ccccc2; CCOC(=O) c1cncn1C(C)c2ccccc2; C(C)(n1c(cnc1)C(OCC )=O)c2ccccc2; CCOC(=O)c1cncn1[C@H](C)c2c cccc2 |
Etomidate |
| 44352 | V8E ZINC000020180508 |
1 | C10 H18 N2 O3 | InChI=1S/C10H18N2O3/c1-2- 3-9(13)12-6-4-11(5-7-12)8 -10(14)15/h2-8H2,1H3,(H,1 4,15); ACTLPSBNONXRJG-UHFFFAOYSA-N |
CCCC(=O)N1CCN(CC1)CC(=O)O; CCCC(=O)N1CCN (CC1)CC(O)=O; OC(=O)CN1CCN(CC1)C(=O)CCC |
(4-butanoylpiperazin-1-yl)acetic acid |
| 44353 | V8G ZINC000103163559 |
4 | C11 H20 O2 | InChI=1S/C11H20O2/c1-2-3- 4-9-5-7-10(8-6-9)11(12)13 /h9-10H,2-8H2,1H3,(H,12,1 3)/t9-,10-; BALGERHMIXFENA-MGCOHNPYSA-N |
C1C(C(=O)O)CCC(C1)CCCC; CCCCC1CCC(CC1)C( =O)O; CCCC[CH]1CC[CH](CC1)C(O)=O; CCCC[C @H]1CC[C@@H](CC1)C(O)=O |
trans-4-butylcyclohexane-1-carboxylic acid |
| 44354 | V8H | 1 | C16 H26 N2 O15 P2 | InChI=1S/C16H26N2O15P2/c1 7-14(23)7-2-1-3-18(4-7)15 -12(21)10(19)8(31-15)5-29 -34(25,26)33-35(27,28)30- 6-9-11(20)13(22)16(24)32- 9/h1,3-4,8-13,15-16,19-22 ,24H,2,5-6H2,(H2,17,23)(H ,25,26)(H,27,28)/t8-,9-,1 0-,11-,12-,13-,15-,16-/m1 /s1; CORMEBAPIXUNEL-UDOSWUQBSA-N |
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O )O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O )[CH](O)[CH]2O; NC(=O)C1=CN(C=CC1)[C@@H] 2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O [C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H] 2O; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[ C@H]([C@H]([C@@H](O3)O)O)O)O)O; C1C=CN(C =C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O) OCC3C(C(C(O3)O)O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 44355 | V8I CHEMBL120886 ZINC000001088182 |
3 | C7 H5 Cl2 N O4 S | InChI=1S/C7H5Cl2NO4S/c8-4 -2-5(9)6(15(10,13)14)1-3( 4)7(11)12/h1-2H,(H,11,12) (H2,10,13,14); ZSHHRBYVHTVRFK-UHFFFAOYSA-N |
N[S](=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl; c1c( c(cc(c1S(=O)(=O)N)Cl)Cl)C(=O)O |
2,4-dichloro-5-sulfamoylbenzoic acid; 2,4-bis(chloranyl)-5-sulfamoyl-benzoic acid |
| 44356 | V8K | 1 | C55 H91 O4 P | InChI=1S/C55H91O4P/c1-45( 2)23-13-24-46(3)25-14-26- 47(4)27-15-28-48(5)29-16- 30-49(6)31-17-32-50(7)33- 18-34-51(8)35-19-36-52(9) 37-20-38-53(10)39-21-40-5 4(11)41-22-42-55(12)43-44 -59-60(56,57)58/h21,23,25 ,27,29,31,33,35,37,39-41, 55H,13-20,22,24,26,28,30, 32,34,36,38,42-44H2,1-12H 3,(H2,56,57,58)/b40-21+,4 6-25+,47-27+,48-29+,49-31 +,50-33+,51-35+,52-37+,53 -39+,54-41+/t55-/m1/s1; RELQHJGBFDNPMD-MJTCBKSFSA-N |
C[C@H](CC/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C) /CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C (\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCO P(=O)(O)O; C[C@@H](CCO[P](O)(O)=O)CC\C=C (C)\C=C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C= C(C)\CC\C=C(C)\CC/C=C(C)/CC\C=C(/C)CC/C= C(C)/CCC=C(C)C; C[CH](CCO[P](O)(O)=O)CCC =C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; CC(CCC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC =C(C)C)CCOP(=O)(O)O |
Dolichylphosphate |
| 44357 | V8L CHEMBL30131 ZINC000000156602 |
1 | C8 H10 N2 O | InChI=1S/C8H10N2O/c1-7(11 )9-10-8-5-3-2-4-6-8/h2-6, 10H,1H3,(H,9,11); UICBCXONCUFSOI-UHFFFAOYSA-N |
CC(=O)NNc1ccccc1 | N'-phenylacetohydrazide |
| 44358 | V8M | 4 | C18 H24 N4 O5 S | InChI=1S/C18H24N4O5S/c23- 14-6-5-12(22(26)27)9-11(1 4)7-8-19-16(24)4-2-1-3-15 -17-13(10-28-15)20-18(25) 21-17/h5-6,9,13,15,17,23H ,1-4,7-8,10H2,(H,19,24)(H 2,20,21,25)/t13-,15+,17+/ m1/s1; GGNOUTGIVZKNRF-KMFMINBZSA-N |
Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@H]3NC( =O)N[C@H]23)[N](=O)=O; Oc1ccc(cc1CCNC(=O )CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N](=O)=O ; C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C( NC(N2)=O)CS3; c1cc(c(cc1N(=O)=O)CCNC(=O) CCCC[C@H]2[C@@H]3C(CS2)NC(=O)N3)O; c1cc( c(cc1N(=O)=O)CCNC(=O)CCCCC2C3C(CS2)NC(=O )N3)O |
N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide |
| 44359 | V8N CHEMBL1188226 ZINC000029043818 |
0 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-6-8 -3-1-2-7(4-8)5-9(11)12/h1 -4H,5-6,10H2,(H,11,12); OMILONVYAUZURK-UHFFFAOYSA-N |
c1cc(cc(c1)CN)CC(=O)O; NCc1cccc(CC(O)=O) c1 |
2-[3-(aminomethyl)phenyl]ethanoic acid |
| 44360 | V8O CHEMBL5394237 |
8 | C19 H15 N3 O2 S2 | InChI=1S/C19H15N3O2S2/c1- 12-10-13(17-7-8-18(25-17) 26(20,23)24)11-22-19(12)1 5-4-2-6-16-14(15)5-3-9-21 -16/h2-11H,1H3,(H2,20,23, 24); FBQWYQWUVBYRAC-UHFFFAOYSA-N |
Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N) (=O)=O; Cc1cc(cnc1c2cccc3c2cccn3)c4ccc(s 4)S(=O)(=O)N |
5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide |
| 44361 | V8P | 3 | C40 H79 N O9 | InChI=1S/C40H79NO9/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-32(43)29-36(45)41- 33(31-49-40-39(48)38(47)3 7(46)35(30-42)50-40)34(44 )28-26-24-22-20-18-16-14- 12-10-8-6-4-2/h32-35,37-4 0,42-44,46-48H,3-31H2,1-2 H3,(H,41,45)/t32-,33+,34- ,35-,37+,38+,39-,40+/m1/s 1; BIVDLWPPMIZENJ-OGMOURDSSA-N |
CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1) CO)O)O)O)C(CCCCCCCCCCCCCC)O)O; C(CCCCCCC CCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)C C(CCCCCCCCCCCCCC)O)O)C; CCCCCCCCCCCCCC[C @H](CC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]( [C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCC CCCCC)O)O; CCCCCCCCCCCCCC[C@@H](O)CC(=O) N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H]( O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCC; CCCCCC CCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH]( CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCC CCCCC |
(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide |
| 44362 | V8Q ZINC000001237630 |
1 | C4 H5 N3 O S | InChI=1S/C4H5N3OS/c1-2-3( 9)5-4(8)7-6-2/h1H3,(H2,5, 7,8,9); FGZQRZAHVJVJGF-UHFFFAOYSA-N |
CC1=NNC(=O)NC1=S | 6-methyl-5-sulfanylidene-2H-1,2,4-triazin-3-one; 6-Methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one; 1383425 |
| 44363 | V8R CHEMBL5409470 |
2 | C22 H22 N2 O6 | InChI=1S/C22H22N2O6/c25-1 8-17(22(28)29)24-12-14(23 -21(24)20(27)19(18)26)10- 9-13-5-4-8-16(11-13)30-15 -6-2-1-3-7-15/h1-8,11-12, 17-20,25-27H,9-10H2,(H,28 ,29)/t17-,18+,19-,20+/m0/ s1; FCQUVPLCJSCNPK-ZGXWSNOMSA-N |
O[CH]1[CH](O)[CH](n2cc(CCc3cccc(Oc4ccccc 4)c3)nc2[CH]1O)C(O)=O; c1ccc(cc1)Oc2cccc (c2)CCc3cn4c(n3)[C@@H]([C@H]([C@@H]([C@H ]4C(=O)O)O)O)O; O[C@H]1[C@H](O)[C@H](n2c c(CCc3cccc(Oc4ccccc4)c3)nc2[C@@H]1O)C(O) =O; c1ccc(cc1)Oc2cccc(c2)CCc3cn4c(n3)C(C (C(C4C(=O)O)O)O)O |
(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid |
| 44364 | V8T ZINC000004992623 |
1 | C11 H17 N O | InChI=1S/C11H17NO/c1-8(2) 13-11-6-4-10(5-7-11)9(3)1 2/h4-9H,12H2,1-3H3/t9-/m1 /s1; QDLPHPPYMUBDRB-SECBINFHSA-N |
CC(C)Oc1ccc(cc1)C(C)N; C[C@H](c1ccc(cc1) OC(C)C)N; CC(C)Oc1ccc(cc1)[CH](C)N; CC(C )Oc1ccc(cc1)[C@@H](C)N |
(1R)-1-{4-[(propan-2-yl)oxy]phenyl}ethan-1-amine |
| 44365 | V8U | 2 | C33 H38 N4 O6 | InChI=1S/C33H38N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h8,34-35H,2,7,9-15H2,1 ,3-6H3,(H,38,39)(H,40,41); UETWWFBMDBJSDH-UHFFFAOYSA-N |
CCC1=C(C(=O)N=C1Cc2c(c(c([nH]2)Cc3c(c(c( [nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CC C(=O)O)C)C; CCC1=C(C)C(=O)N=C1Cc2[nH]c(C c3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O )=O)c(CCC(O)=O)c2C |
3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
| 44366 | V8W ZINC000098209522 |
0 | C5 H12 N2 O | InChI=1S/C5H12N2O/c6-5(8) 4-2-1-3-7-4/h4-5,7-8H,1-3 ,6H2/t4-,5+/m0/s1; ZLLTUYBXZZQUBK-CRCLSJGQSA-N |
N[C@H](O)[C@@H]1CCCN1; C1CC(NC1)C(N)O; C 1C[C@H](NC1)[C@H](N)O; N[CH](O)[CH]1CCCN 1; OC(N)C1NCCC1 |
(R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol |
| 44367 | V8X | 2 | C23 H23 F2 N5 O3 | InChI=1S/C23H23F2N5O3/c24 -15-7-14-9-19(29-20(14)17 (25)10-15)23(33)30-18(6-1 2-3-4-12)22(32)28-16(11-2 6)8-13-2-1-5-27-21(13)31/ h2,5,7,9-12,16,18,26,29H, 1,3-4,6,8H2,(H,28,32)(H,3 0,33)/b26-11+/t16-,18+/m1 /s1; BPEXUOKHFCNFEQ-JVXBGGSJSA-N |
Fc1cc(F)c2[nH]c(cc2c1)C(=O)N[CH](CC3CC3) C(=O)N[CH](CC4=CCC=NC4=O)C=N; Fc1cc(F)c2 [nH]c(cc2c1)C(=O)N[C@@H](CC3CC3)C(=O)N[C @H](CC4=CCC=NC4=O)C=N; O=C1N=CCC=C1CC(C= N)NC(=O)C(CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2 [NH]1; c1c2cc([nH]c2c(cc1F)F)C(=O)NC(CC3 CC3)C(=O)NC(CC4=CCC=NC4=O)C=N; [H]/N=C/[ C@@H](CC1=CCC=NC1=O)NC(=O)[C@H](CC2CC2)N C(=O)c3cc4cc(cc(c4[nH]3)F)F |
N-[(2S)-3-cyclopropyl-1-({(1E,2R)-1-imino-3-[(3R)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide |
| 44368 | V8Y | 1 | C17 H20 Cl N O4 S | InChI=1S/C17H20ClNO4S/c18 -15-9-5-8-14-13(15)7-6-10 -16(14)24(22,23)19-12-4-2 -1-3-11-17(20)21/h5-10,19 H,1-4,11-12H2,(H,20,21); MGDCSPFNRAHLFD-UHFFFAOYSA-N |
c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCC(=O )O; OC(=O)CCCCCCN[S](=O)(=O)c1cccc2c(Cl) cccc12; Clc1c2cccc(S(NCCCCCCC(=O)O)(=O)= O)c2ccc1 |
7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid |
| 44369 | V8Z CHEMBL251280 ZINC000030726967 |
2 | C15 H24 | InChI=1S/C15H24/c1-13-7-5 -8-14(2)10-12-15(3,4)11-6 -9-13/h6-7,10-11H,5,8-9,1 2H2,1-4H3/b11-6+,13-7+,14 -10+; FAMPSKZZVDUYOS-HRGUGZIWSA-N |
CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C; CC1=C CC(C=CCC(=CCC1)C)(C)C; CC1=CCC(C)(C)C=CC C(=CCC1)C; C/C/1=C\CC(C=CC/C(=C/CC1)/C)( C)C |
(1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene; (1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene; 134687947; alpha-Caryophyllene; 3,7,10-Humulatriene |
| 44370 | V90 CHEMBL3359179 ZINC000209010090 |
11 | C16 H23 F3 N2 O3 S2 | InChI=1S/C16H23F3N2O3S2/c 17-11-12(18)16(26(20,23)2 4)14(13(19)15(11)25-9-8-2 2)21-10-6-4-2-1-3-5-7-10/ h10,21-22H,1-9H2,(H2,20,2 3,24); ZUTOCUUMVDYVHW-UHFFFAOYSA-N |
O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCC CCC1; N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c 1NC2CCCCCCC2; C1CCCC(CCC1)Nc2c(c(c(c(c2S (=O)(=O)N)F)F)SCCO)F |
2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide |
| 44371 | V91 | 4 | C16 H18 N4 O2 S2 | InChI=1S/C16H18N4O2S2/c21 -14(11-2-1-5-17-11)19-13- 4-3-12(24-13)16(22)20-8-1 0(9-20)15-18-6-7-23-15/h3 -4,6-7,10-11,17H,1-2,5,8- 9H2,(H,19,21)/t11-/m0/s1; XXEFZFWFYAPRID-NSHDSACASA-N |
O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4 CCCN4; O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn 3)[C@@H]4CCCN4; c1cc(sc1C(=O)N2CC(C2)c3n ccs3)NC(=O)[C@@H]4CCCN4; c1cc(sc1C(=O)N2 CC(C2)c3nccs3)NC(=O)C4CCCN4; C(C1CCCN1)( Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O |
N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide |
| 44372 | V92 CHEMBL1975609 ZINC000005974905 |
1 | C10 H6 N2 O2 | InChI=1S/C10H6N2O2/c11-5- 7-9(13)6-3-1-2-4-8(6)12-1 0(7)14/h1-4H,(H2,12,13,14 ); CRRUFISVDCIBAP-UHFFFAOYSA-N |
OC1=C(C#N)C(=O)Nc2ccccc12; c1ccc2c(c1)C( =C(C(=O)N2)C#N)O; OC=1c2ccccc2NC(=O)C=1C #N |
4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonitrile |
| 44373 | V95 CHEMBL685 DB00643 ZINC000000121541 |
3 | C16 H13 N3 O3 | InChI=1S/C16H13N3O3/c1-22 -16(21)19-15-17-12-8-7-11 (9-13(12)18-15)14(20)10-5 -3-2-4-6-10/h2-9H,1H3,(H2 ,17,18,19,21); OPXLLQIJSORQAM-UHFFFAOYSA-N |
COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 | methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate; Mebendazole; 4030 |
| 44374 | V96 CHEMBL5413305 ZINC000085994782 |
1 | C25 H17 N O13 | InChI=1S/C25H17NO13/c26-9 (23(34)35)4-6-1-2-10(27)7 (3-6)13-20(31)17-16(22(33 )21(13)32)18(29)8-5-11(28 )14(24(36)37)15(25(38)39) 12(8)19(17)30/h1-3,5,9,27 -28,31-33H,4,26H2,(H,34,3 5)(H,36,37)(H,38,39)/t9-/ m0/s1; VRXULZFQCGXCRV-VIFPVBQESA-N |
N[C@@H](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c 4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O)C(O )=O; N[CH](Cc1ccc(O)c(c1)c2c(O)c(O)c3C(= O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O) C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)c2c(c 3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C (=O)O)O)O)O; c1cc(c(cc1CC(C(=O)O)N)c2c(c 3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C (=O)O)O)O)O |
7-[5-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
| 44375 | V97 CHEMBL4741259 |
1 | C20 H22 N4 O6 S2 | InChI=1S/C20H22N4O6S2/c21 -20-23-16(27)12-9-11(32-1 8(12)24-20)4-2-1-3-10-5-7 -14(31-10)17(28)22-13(19( 29)30)6-8-15(25)26/h5,7,9 ,13H,1-4,6,8H2,(H,22,28)( H,25,26)(H,29,30)(H3,21,2 3,24,27)/t13-/m0/s1; IFTGJDSAOAUHRL-ZDUSSCGKSA-N |
NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC( O)=O)C(O)=O)cc2C(=O)N1; c1cc(sc1CCCCc2cc 3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O) C(=O)O; c23sc(CCCCc1ccc(C(=O)NC(CCC(O)=O )C(O)=O)s1)cc2C(NC(=N3)N)=O; c1cc(sc1CCC Cc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O) C(=O)O; NC1=Nc2sc(CCCCc3sc(cc3)C(=O)N[CH ](CCC(O)=O)C(O)=O)cc2C(=O)N1 |
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid |
| 44376 | V98 CHEMBL5947464 ZINC000584905712 |
1 | C31 H38 Cl N3 O4 S2 | InChI=1S/C31H38ClN3O4S2/c 32-28-12-10-26(11-13-28)2 4-35(29-8-4-5-9-29)41(38, 39)31-16-14-30(15-17-31)4 0(36,37)34(22-25-6-2-1-3- 7-25)23-27-18-20-33-21-19 -27/h1-3,6-7,10-17,27,29, 33H,4-5,8-9,18-24H2; SCLQBRLPJHXGKJ-UHFFFAOYSA-N |
c1ccc(cc1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc 3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5; Clc1 ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S]( =O)(=O)N(CC4CCNCC4)Cc5ccccc5)cc1 |
~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide |
| 44377 | V99 ZINC000004294077 |
2 | C6 H12 N4 S | InChI=1S/C6H12N4S/c1-3-5- 8-9-6(10(5)7)11-4-2/h3-4, 7H2,1-2H3; OXLLCDWVFPLRIE-UHFFFAOYSA-N |
CCc1nnc(n1N)SCC; CCSc1nnc(CC)n1N | 3-ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine |
| 44378 | V9A CHEMBL4789686 |
1 | C20 H22 N4 O7 S | InChI=1S/C20H22N4O7S/c21- 20-23-16(27)12-9-11(32-18 (12)24-20)4-2-1-3-10-5-7- 14(31-10)17(28)22-13(19(2 9)30)6-8-15(25)26/h5,7,9, 13H,1-4,6,8H2,(H,22,28)(H ,25,26)(H,29,30)(H3,21,23 ,24,27)/t13-/m0/s1; LYDGQYDYRQVOBF-ZDUSSCGKSA-N |
c1cc(oc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N C(CCC(=O)O)C(=O)O; c1cc(oc1CCCCc2cc3c(s2 )N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O) O; NC1=Nc2sc(CCCCc3oc(cc3)C(=O)N[C@@H](C CC(O)=O)C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCC Cc3oc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2 C(=O)N1; OC(CCC(C(O)=O)NC(=O)c3ccc(CCCCc 1cc2c(s1)N=C(N)NC2=O)o3)=O |
N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid |
| 44379 | V9B CHEMBL4873541 ZINC000001394991 |
1 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-3-8 (12)6-4-7(11-5-6)9(13)10- 2/h4-5,11H,3H2,1-2H3,(H,1 0,13); CWMKCPQGJKUMBN-UHFFFAOYSA-N |
CCC(=O)c1cc([nH]c1)C(=O)NC; CCC(=O)c1c[n H]c(c1)C(=O)NC |
N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide; N-methyl-4-propionyl-1H-pyrrole-2-carboxamide; 1481809 |
| 44380 | V9C CHEMBL1253290 ZINC000006579502 |
0 | C9 H11 N O2 | InChI=1S/C9H11NO2/c11-9(1 2)10-7-6-8-4-2-1-3-5-8/h1 -5,10H,6-7H2,(H,11,12); FQCDZURCBARRDO-UHFFFAOYSA-N |
c1ccc(cc1)CCNC(=O)O; OC(=O)NCCc1ccccc1 | 2-phenylethylcarbamic acid |
| 44381 | V9D ZINC000009871827 |
22 | C8 H8 N2 O4 | InChI=1S/C8H8N2O4/c11-7(9 -13)5-2-1-3-6(4-5)8(12)10 -14/h1-4,13-14H,(H,9,11)( H,10,12); OGCHBHAGINIXOG-UHFFFAOYSA-N |
c1cc(cc(c1)C(=O)NO)C(=O)NO; C(=O)(NO)c1c ccc(c1)C(NO)=O; ONC(=O)c1cccc(c1)C(=O)NO |
N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide |
| 44382 | V9E CHEMBL4849033 |
1 | C13 H12 Cl N5 S | InChI=1S/C13H12ClN5S/c1-1 9-7-8(5-9-3-2-4-20-9)12(1 8-19)10-6-11(14)17-13(15) 16-10/h2-4,6-7H,5H2,1H3,( H2,15,16,17); VPCGXMWBHSCODI-UHFFFAOYSA-N |
Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccs3; Cn1 cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3 |
4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine |
| 44383 | V9F CHEMBL6070758 |
1 | C29 H33 N5 O6 | InChI=1S/C29H33N5O6/c1-29 -18-33(28(37)31(2)27(29)3 6)17-24-25(29)22-15-21(40 -14-11-32-9-12-39-13-10-3 2)7-8-23(22)34(24)16-19-3 -5-20(6-4-19)26(35)30-38/ h3-8,15,38H,9-14,16-18H2, 1-2H3,(H,30,35)/t29-/m1/s 1; OKUHUZQAZMDBHT-GDLZYMKVSA-N |
CN1C(=O)[N]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5cc c(OCCN6CCOCC6)cc5c3[C](C)(C2)C1=O; CN1C( =O)[N@@]2Cc3n(Cc4ccc(cc4)C(=O)NO)c5ccc(O CCN6CCOCC6)cc5c3[C@@](C)(C2)C1=O; C[C@@] 12CN(Cc3c1c4cc(ccc4n3Cc5ccc(cc5)C(=O)NO) OCCN6CCOCC6)C(=O)N(C2=O)C; CC12CN(Cc3c1c 4cc(ccc4n3Cc5ccc(cc5)C(=O)NO)OCCN6CCOCC6 )C(=O)N(C2=O)C |
Marbostat 200 |
| 44384 | V9G | 11 | C22 H32 N10 O17 P3 | InChI=1S/C22H32N10O17P3/c 1-30-7-32(18-11(30)19(36) 29-22(24)28-18)20-14(35)1 2(33)8(46-20)3-44-50(37,3 8)48-52(41,42)49-51(39,40 )45-4-9-13(34)15(43-2)21( 47-9)31-6-27-10-16(23)25- 5-26-17(10)31/h5-9,12-15, 20-21,33-35H,3-4H2,1-2H3, (H,37,38)(H,39,40)(H,41,4 2)(H2,23,25,26)(H3,24,28, 29,36)/t8-,9-,12-,13-,14- ,15-,20-,21-/m1/s1; WZAAWBDISKLAIE-NAGRZYTCSA-N |
CN1C=[N](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H] ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(= O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cn c6c5ncnc6N)OC)O)O)O; CN1C=[N](C2=C1C(=O) NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)O )O)O; CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[ CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n 5cnc6c(N)ncnc56; CO[C@@H]1[C@H](O)[C@@H] (CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@ H]2O[C@H]([C@H](O)[C@@H]2O)[n]3cn(C)c4C( =O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56 |
7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE |
| 44385 | V9H CHEMBL4854042 |
1 | C20 H26 N4 O3 | InChI=1S/C20H26N4O3/c1-13 (14-6-4-3-5-7-14)24-18(12 -17(23-24)19(26)21-2)20(2 7)22-15-8-10-16(25)11-9-1 5/h3-7,12-13,15-16,25H,8- 11H2,1-2H3,(H,21,26)(H,22 ,27)/t13-,15-,16-/m0/s1; LEXSRVMWXAFLMV-BPUTZDHNSA-N |
CC(c1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CC C(CC3)O; CNC(=O)c1cc(n(n1)[C@@H](C)c2ccc cc2)C(=O)N[C@H]3CC[C@H](O)CC3; C[C@@H](c 1ccccc1)n2c(cc(n2)C(=O)NC)C(=O)NC3CCC(CC 3)O; CNC(=O)c1cc(n(n1)[CH](C)c2ccccc2)C( =O)N[CH]3CC[CH](O)CC3 |
3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide; N5-((1r,4S)-4-hydroxycyclohexyl)-N3-methyl-1-((S)-1-phenylethyl)-1H-pyrazole-3,5-dicarboxamide |
| 44386 | V9I ZINC000043729698 |
1 | C10 H18 N2 O4 | InChI=1S/C10H18N2O4/c1-3- 16-10(14)12-6-4-5-8(7-12) 9(13)11-15-2/h8H,3-7H2,1- 2H3,(H,11,13)/t8-/m0/s1; CUKXABWTVVSDEP-QMMMGPOBSA-N |
CCOC(=O)N1CCC[CH](C1)C(=O)NOC; CCOC(=O)N 1CCC[C@@H](C1)C(=O)NOC; CONC(=O)C1CCCN(C 1)C(=O)OCC; CCOC(=O)N1CCCC(C1)C(=O)NOC |
ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate |
| 44387 | V9J CHEMBL3763743 ZINC000142811360 |
2 | C20 H13 F O3 S | InChI=1S/C20H13FO3S/c21-1 3-3-1-12(2-4-13)19-17-10- 7-15(23)11-18(17)25-20(19 )24-16-8-5-14(22)6-9-16/h 1-11,22-23H; UDBMVVLTKJMPCJ-UHFFFAOYSA-N |
c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F; Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1 ; c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc( cc4)F |
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol |
| 44388 | V9K CHEMBL4865767 |
1 | C21 H26 N2 O4 | InChI=1S/C21H26N2O4/c1-13 (14-6-4-3-5-7-14)19-17(12 -18(27-19)21(26)22-2)20(2 5)23-15-8-10-16(24)11-9-1 5/h3-7,12-13,15-16,24H,8- 11H2,1-2H3,(H,22,26)(H,23 ,25)/t13-,15-,16-/m0/s1; BRAMSTZRKUJRKS-BPUTZDHNSA-N |
CNC(=O)c1oc([C@@H](C)c2ccccc2)c(c1)C(=O) N[C@H]3CC[C@H](O)CC3; CC(c1ccccc1)c2c(cc (o2)C(=O)NC)C(=O)NC3CCC(CC3)O; CNC(=O)c1 oc([CH](C)c2ccccc2)c(c1)C(=O)N[CH]3CC[CH ](O)CC3; C[C@@H](c1ccccc1)c2c(cc(o2)C(=O )NC)C(=O)NC3CCC(CC3)O |
2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide; N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide |
| 44389 | V9L CHEMBL13859 ZINC000000096615 |
2 | C8 H8 O3 | InChI=1S/C8H8O3/c1-11-7-4 -2-3-6(5-9)8(7)10/h2-5,10 H,1H3; JJVNINGBHGBWJH-UHFFFAOYSA-N |
COc1cccc(C=O)c1O; COc1cccc(c1O)C=O | ortho-vanillin; 3-methoxy-2-oxidanyl-benzaldehyde; 2-hydroxy-3-methoxybenzaldehyde |
| 44390 | V9M | 0 | C15 H32 N O2 | InChI=1S/C15H31NO2/c1-11( 2)13(14(17)18)16(7)9-8-12 (3)10-15(4,5)6/h11-13H,8- 10H2,1-7H3,(H,17,18)/p+1/ t12-,13-/m0/s1; OJDKVOGMPHTYGS-STQMWFEESA-O |
C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC (C)(C)C; CC(C)[CH]([NH+](C)CC[CH](C)CC(C )(C)C)C(O)=O; CC(C)[C@H]([NH+](C)CC[C@H] (C)CC(C)(C)C)C(O)=O; CC(C)C(C(=O)O)[NH+] (C)CCC(C)CC(C)(C)C; C(C(C(C)C)[NH+](CCC( CC(C)(C)C)C)C)(O)=O |
(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium |
| 44391 | V9N CHEMBL4848969 |
1 | C23 H24 N2 O4 | InChI=1S/C23H24N2O4/c1-23 (14-6-4-3-5-7-14)12-29-20 -15(22(27)24-2)8-13(9-18( 20)23)21(26)25-19-16-10-2 8-11-17(16)19/h3-9,16-17, 19H,10-12H2,1-2H3,(H,24,2 7)(H,25,26)/t16-,17+,19+, 23-/m0/s1; RDGLEZJKVBSRJX-MUCNXURCSA-N |
CNC(=O)c1cc(cc2c1OC[C]2(C)c3ccccc3)C(=O) NC4[CH]5COC[CH]45; C[C@]1(COc2c1cc(cc2C( =O)NC)C(=O)NC3[C@H]4[C@@H]3COC4)c5ccccc5 ; CC1(COc2c1cc(cc2C(=O)NC)C(=O)NC3C4C3CO C4)c5ccccc5; CNC(=O)c1cc(cc2c1OC[C@@]2(C )c3ccccc3)C(=O)NC4[C@@H]5COC[C@H]45 |
(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide; rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide |
| 44392 | V9O CHEMBL5416177 |
1 | C24 H17 N O11 | InChI=1S/C24H17NO11/c25-4 -3-7-1-2-10(26)8(5-7)13-2 0(30)17-16(22(32)21(13)31 )18(28)9-6-11(27)14(23(33 )34)15(24(35)36)12(9)19(1 7)29/h1-2,5-6,26-27,30-32 H,3-4,25H2,(H,33,34)(H,35 ,36); QPCFHDQETKDGHT-UHFFFAOYSA-N |
NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O) c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O; c1cc(c(c c1CCN)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3 =O)C(=O)O)C(=O)O)O)O)O |
7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
| 44393 | V9P ZINC000002569851 |
2 | C5 H7 Cl N2 | InChI=1S/C5H7ClN2/c6-1-3- 8-4-2-7-5-8/h2,4-5H,1,3H2; WQRYDDUXWFSPQG-UHFFFAOYSA-N |
c1cn(cn1)CCCl; ClCCn1ccnc1 | 1-(2-chloroethyl)-1H-imidazole |
| 44394 | V9Q CHEMBL4874566 |
1 | C24 H23 N3 O4 | InChI=1S/C24H23N3O4/c1-25 -24(29)16-8-12(23(28)27-2 1-18-9-30-10-19(18)21)7-1 5-17(11-31-22(15)16)13-3- 2-4-20-14(13)5-6-26-20/h2 -8,17-19,21,26H,9-11H2,1H 3,(H,25,29)(H,27,28)/t17- ,18-,19+,21+/m0/s1; MXVFNUYYLNWAFZ-CTAFRAEOSA-N |
CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc 34)C(=O)NC5[CH]6COC[CH]56; CNC(=O)c1cc(c c2c1OCC2c3cccc4c3cc[nH]4)C(=O)NC5C6C5COC 6; CNC(=O)c1cc(cc2c1OC[C@H]2c3cccc4c3cc[ nH]4)C(=O)NC5[C@H]6[C@@H]5COC6; CNC(=O)c 1cc(cc2[C@@H](COc12)c3cccc4[nH]ccc34)C(= O)NC5[C@@H]6COC[C@H]56 |
(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide; N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide |
| 44395 | V9R | 1 | C31 H41 N5 O7 | InChI=1S/C31H41N5O7/c1-31 (2,3)43-30(42)35-22-10-7- 15-36(29(22)41)24(16-19-1 1-12-19)27(39)34-23(17-21 -13-14-32-26(21)38)25(37) 28(40)33-18-20-8-5-4-6-9- 20/h4-10,15,19,21,23-25,3 7H,11-14,16-18H2,1-3H3,(H ,32,38)(H,33,40)(H,34,39) (H,35,42)/t21-,23-,24+,25 -/m0/s1; FRACPXUHUTXLCX-CGBRIMPHSA-N |
CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@H](CC2CC 2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C( =O)NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN (C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O )NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN([ CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH] (O)C(=O)NCc4ccccc4)C1=O; CC(C)(C)OC(=O)N C1=CC=CN([C@H](CC2CC2)C(=O)N[C@@H](C[C@@ H]3CCNC3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O |
~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate; (R,S,S)-13b; 13b-H; ketoamide inhibitor 13b (bound) |
| 44396 | V9S | 3 | C35 H31 N5 O4 S | InChI=1S/C35H31N5O4S/c41- 33(36-21-24-10-5-2-6-11-2 4)30-22-45-35(38-30)40-39 -29-13-7-12-25-14-15-26(2 0-27(25)29)28-16-17-31(32 (37-28)34(42)43)44-19-18- 23-8-3-1-4-9-23/h1-6,8-11 ,14-17,20,22H,7,12-13,18- 19,21H2,(H,36,41)(H,38,40 )(H,42,43)/b39-29+; LPGFMHLHQPZQLK-YWIBTEMISA-N |
OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N /Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3; s5c(N/ N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2cccc c2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O; OC(=O) c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=NNc5scc (n5)C(=O)NCc6ccccc6)c4c3; c1ccc(cc1)CCOc 2ccc(nc2C(=O)O)c3ccc4c(c3)/C(=N/Nc5nc(cs 5)C(=O)NCc6ccccc6)/CCC4; c1ccc(cc1)CCOc2 ccc(nc2C(=O)O)c3ccc4c(c3)C(=NNc5nc(cs5)C (=O)NCc6ccccc6)CCC4 |
6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid |
| 44397 | V9T | 1 | C28 H38 N6 O3 | InChI=1S/C28H38N6O3/c1-29 -23-13-24(32-18-31-23)33- 11-3-10-28(37,17-33)15-30 -26(36)21-7-4-19(12-22(21 )35)14-34-16-27(8-2-9-27) 25(34)20-5-6-20/h4,7,12-1 3,18,20,25,35,37H,2-3,5-6 ,8-11,14-17H2,1H3,(H,30,3 6)(H,29,31,32)/t25-,28+/m 0/s1; JWBZACHWPMPYIU-LBNVMWSVSA-N |
CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O )CN4CC5(C4C6CC6)CCC5)O; CNc1cc(ncn1)N2CC C[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H ]4C6CC6)CCC5)O; CNc1cc(ncn1)N2CCC[C@@](O )(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6) cc3O)C2; CNc1cc(ncn1)N2CCC[C](O)(CNC(=O) c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2 |
4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
| 44398 | V9U ZINC000136955503 |
2 | C8 H5 Cl N2 O | InChI=1S/C8H5ClN2O/c9-4-1 -2-5-6(3-4)8(12)11-7(5)10 /h1-3H,(H2,10,11,12); KLICXIFDRLZSGO-UHFFFAOYSA-N |
c1cc2c(cc1Cl)C(=O)N=C2N; NC1=NC(=O)c2cc( Cl)ccc12 |
3-azanyl-6-chloranyl-isoindol-1-one |
| 44399 | V9V | 1 | C19 H20 N4 O6 S2 | InChI=1S/C19H20N4O6S2/c20 -19-22-15(26)11-8-10(31-1 7(11)23-19)3-1-2-9-4-6-13 (30-9)16(27)21-12(18(28)2 9)5-7-14(24)25/h4,6,8,12H ,1-3,5,7H2,(H,21,27)(H,24 ,25)(H,28,29)(H3,20,22,23 ,26)/t12-/m0/s1; VCNJYHGDMDELAI-LBPRGKRZSA-N |
c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O )C(=O)O)=O)s3)N)=O; c1cc(sc1CCCc2cc3c(s2 )N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O; NC 1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O) C(O)=O)cc2C(=O)N1; NC1=Nc2sc(CCCc3sc(cc3 )C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1 ; c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O) N[C@@H](CCC(=O)O)C(=O)O |
N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid |
| 44400 | V9W | 1 | C32 H41 N7 O | InChI=1S/C32H41N7O/c1-31( 2)12-15-38(16-13-31)21-25 -9-10-26-27(17-25)37-29(3 6-26)19-32(40)11-6-14-39( 22-32)30-18-28(34-23-35-3 0)33-20-24-7-4-3-5-8-24/h 3-5,7-10,17-18,23,40H,6,1 1-16,19-22H2,1-2H3,(H,36, 37)(H,33,34,35)/t32-/m1/s 1; YTMRIXJBQMOKPZ-JGCGQSQUSA-N |
CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN( C4)c5cc(NCc6ccccc6)ncn5)nc3c2; CC1(C)CCN (CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc( NCc6ccccc6)ncn5)nc3c2; CC1(CCN(CC1)Cc2cc c3c(c2)nc([nH]3)C[C@@]4(CCCN(C4)c5cc(ncn 5)NCc6ccccc6)O)C; CC1(CCN(CC1)Cc2ccc3c(c 2)nc([nH]3)CC4(CCCN(C4)c5cc(ncn5)NCc6ccc cc6)O)C |
(3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol |