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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 46801 | X8J CHEMBL4634326 |
2 | C26 H31 N7 O2 | InChI=1S/C26H31N7O2/c1-5- 33-22-17-27-26(29-24(22)3 1(3)21-9-7-6-8-19(21)25(3 3)34)28-20-11-10-18(16-23 (20)35-4)32-14-12-30(2)13 -15-32/h6-11,16-17H,5,12- 15H2,1-4H3,(H,27,28,29); REPCEIPSIPNRSG-UHFFFAOYSA-N |
CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4 OC)N5CCN(CC5)C; n3c(Nc2c(cc(N1CCN(C)CC1) cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5; CC N1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5C CN(C)CC5)ncc13 |
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46802 | X8K CHEMBL4211649 DB18796 |
1 | C25 H20 N4 O2 | InChI=1S/C25H20N4O2/c26-1 5-18-1-3-20(4-2-18)23-16- 27-24-10-9-22(17-29(23)24 )19-5-7-21(8-6-19)25(30)2 8-11-13-31-14-12-28/h1-10 ,16-17H,11-14H2; FWRFPHJSGLYXTD-UHFFFAOYSA-N |
c1cc(ccc1C#N)c2cnc3n2cc(cc3)c4ccc(cc4)C( =O)N5CCOCC5; O=C(N1CCOCC1)c2ccc(cc2)c3cc c4ncc(n4c3)c5ccc(cc5)C#N |
4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile |
| 46803 | X8L ZINC000004245654 |
1 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2(8 )5-3(9)4(10)6(11)12-5/h2- 5,7-10H,1H2/t2-,3+,4-,5+/ m0/s1; SXZYCXMUPBBULW-SKNVOMKLSA-N |
C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O) O)O)O; OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C @H]1O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O ; C(C(C1C(C(C(=O)O1)O)O)O)O |
L-gulono-1,4-lactone; (3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one; L-gulonolactone |
| 46804 | X8M ZINC000253476026 |
4 | C20 H30 N O3 | InChI=1S/C20H30NO3/c1-14( 2)21(3)16-9-10-17(21)12-1 8(11-16)24-20(23)19(13-22 )15-7-5-4-6-8-15/h4-8,14, 16-19,22H,9-13H2,1-3H3/q+ 1/t16-,17+,18+,19-,21-/m0 /s1; OEXHQOGQTVQTAT-KKKDIUQISA-N |
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3cccc c3)C; CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC (=O)[C@@H](CO)c3ccccc3)C; CC(C)[N+]1(C)[ CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc c3; CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H ](C2)OC(=O)[C@@H](CO)c3ccccc3; O=C(OC2CC 1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO |
IPRATROPIUM; (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE |
| 46805 | X8N | 2 | C19 H18 Cl N5 O4 | InChI=1S/C19H18ClN5O4/c1- 11(18(27)28)29-16(17(26)2 1-19-22-24-25-23-19)9-12- 5-7-13(8-6-12)14-3-2-4-15 (20)10-14/h2-8,10-11,16H, 9H2,1H3,(H,27,28)(H2,21,2 2,23,24,25,26)/t11-,16-/m 0/s1; YSQNVTHQOQFUOS-ZBEGNZNMSA-N |
CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(= O)Nc3[nH]nnn3; O=C(Nc1nnn[NH]1)C(Cc1ccc( cc1)c1cccc(Cl)c1)OC(C)C(=O)O; C[C@@H](C( =O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(= O)Nc3[nH]nnn3; C[C@H](O[C@@H](Cc1ccc(cc1 )c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O; C [CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O) Nc3[nH]nnn3)C(O)=O |
(2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid |
| 46806 | X8O | 1 | C20 H17 N5 O2 | InChI=1S/C20H17N5O2/c1-25 -11-14(13-8-9-22-18(13)20 (25)27)12-6-7-17(23-10-12 )19(26)24-16-5-3-2-4-15(1 6)21/h2-11,22H,21H2,1H3,( H,24,26); AGOAHNRRDZMCMM-UHFFFAOYSA-N |
CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3 )C(=O)Nc4ccccc4N |
~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide |
| 46807 | X8P | 1 | C58 H62 N8 O3 Ru S | InChI=1S/C31H39N3O3S.C15H 11N3.C12H12N2.Ru/c1-31(2, 3)37-30(36)34-27(20-24-12 -6-4-7-13-24)23-38-28(21- 25-14-8-5-9-15-25)29(35)3 3-19-11-17-26-16-10-18-32 -22-26;1-3-10-16-12(6-1)1 4-8-5-9-15(18-14)13-7-2-4 -11-17-13;1-9-5-3-7-11(13 -9)12-8-4-6-10(2)14-12;/h 4-10,12-16,18,22,27-28H,1 1,17,19-21,23H2,1-3H3,(H, 33,35)(H,34,36);1-11H;3-8 H,1-2H3;/t27-,28+;;;/m0.. ./s1; FVGJXMAFINABIT-VKKDUPNPSA-N |
CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6= [N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC =C8C)[N]9=CC=CC(=C9)CCCNC(=O)C(Cc1ccccc1 )SCC(Cc1ccccc1)NC(=O)OC(C)(C)C; [Ru].Cc1 cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H] (CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5 ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8; [Ru ].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N [CH](CS[CH](Cc3ccccc3)C(=O)NCCCc4cccnc4) Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8; C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2cccc c2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5 n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n% 10%11)C)=O; CC1=CC=CC2=[N]1[Ru]34([N]5=C (C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47) ([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O )[C@@H](Cc1ccccc1)SC[C@H](Cc1ccccc1)NC(= O)OC(C)(C)C |
(tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium |
| 46808 | X8Q CHEMBL194378 DB11664 ZINC000001530830 |
2 | C12 H17 N2 O4 P | InChI=1S/C12H17N2O4P/c1-1 4(2)7-6-9-8-13-10-4-3-5-1 1(12(9)10)18-19(15,16)17/ h3-5,8,13H,6-7H2,1-2H3,(H 2,15,16,17); QVDSEJDULKLHCG-UHFFFAOYSA-N |
CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12; C N(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O |
Psilocybin; [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate |
| 46809 | X8R | 0 | C10 H16 N2 O2 | InChI=1S/C10H16N2O2/c1-6( 13)11-7-2-9-4-8(11)5-10(3 -7)12(9)14/h7-10,14H,2-5H 2,1H3/t7-,8+,9-,10+; IZZBRXSOGCMQBC-YNFQOJQRSA-N |
CC(=O)N1C2CC3CC1CC(C2)N3O | 1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one |
| 46810 | X8S | 1 | C50 H54 N8 O3 Ru S | InChI=1S/C23H31N3O3S.C15H 11N3.C12H12N2.Ru/c1-23(2, 3)29-22(28)26-20(14-18-8- 5-4-6-9-18)17-30-13-11-21 (27)25-16-19-10-7-12-24-1 5-19;1-3-10-16-12(6-1)14- 8-5-9-15(18-14)13-7-2-4-1 1-17-13;1-9-5-3-7-11(13-9 )12-8-4-6-10(2)14-12;/h4- 10,12,15,20H,11,13-14,16- 17H2,1-3H3,(H,25,27)(H,26 ,28);1-11H;3-8H,1-2H3;/t2 0-;;;/m1.../s1; VDKTVIRKVDYNFG-BOPOOPDGSA-N |
CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N ]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C 8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1 )NC(=O)OC(C)(C)C; [Ru].Cc1cccc(n1)c2cccc (C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc 3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7 ccccn7; C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c( cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cc cc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C )C; [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C) OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc 4.c5ccc(nc5)c6cccc(n6)c7ccccn7; CC1=CC=C C2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC= C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9= CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC (=O)OC(C)(C)C |
(tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium |
| 46811 | X8T | 3 | C21 H18 N4 O2 | InChI=1S/C21H18N4O2/c1-25 -12-16(15-10-11-23-19(15) 21(25)27)13-6-8-14(9-7-13 )20(26)24-18-5-3-2-4-17(1 8)22/h2-12,23H,22H2,1H3,( H,24,26); JFWMIWHTKGVVSC-UHFFFAOYSA-N |
CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3 )C(=O)Nc4ccccc4N |
~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide |
| 46812 | X8U CHEMBL3400497 ZINC000098209605 |
1 | C31 H28 N4 O2 S2 | InChI=1S/C31H28N4O2S2/c36 -30(37)28-27(16-6-4-11-20 -9-2-1-3-10-20)38-29(33-2 8)22-18-17-21-12-8-14-24( 23(21)19-22)34-35-31-32-2 5-13-5-7-15-26(25)39-31/h 1-3,5,7,9-10,13,15,17-19H ,4,6,8,11-12,14,16H2,(H,3 2,35)(H,36,37)/b34-24+; KJRCRYVHSPWAIC-JGRMKTMXSA-N |
OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(= N/Nc5sc6ccccc6n5)c4c3; c1ccc(cc1)CCCCc2c (nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC 4)C(=O)O; OC(=O)c1nc(sc1CCCCc2ccccc2)c3c cc4CCCC(=NNc5sc6ccccc6n5)c4c3; O=C(O)c1n c(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc 5ccccc5s4)CCC6; c1ccc(cc1)CCCCc2c(nc(s2) c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C( =O)O |
2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid |
| 46813 | X8V CHEMBL4853880 |
0 | C20 H17 N5 S | InChI=1S/C20H17N5S/c21-19 (22)12-3-1-11(2-4-12)17-7 -8-18(26-17)16-9-13-5-6-1 4(20(23)24)10-15(13)25-16 /h1-10,25H,(H3,21,22)(H3, 23,24); SLHMDSOFLPLMCD-UHFFFAOYSA-N |
NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4 c3)C(N)=N; [N@H]=C(c1ccc(cc1)c2sc(cc2)c3 nc4c(c3)ccc(/C(N)=N)c4)N; c1cc(ccc1c2ccc (s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N; [H] /N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH ]3)/C(=N/[H])/N)/N |
2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide |
| 46814 | X8W CHEMBL338066 |
2 | C15 H12 O5 | InChI=1S/C15H12O5/c16-10- 4-1-9(2-5-10)3-6-12(18)15 -13(19)7-11(17)8-14(15)20 /h1-8,16-17,19-20H; YQHMWTPYORBCMF-UHFFFAOYSA-N |
Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O; O= C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2; c1cc (ccc1C=CC(=O)c2c(cc(cc2O)O)O)O; Oc1ccc(c c1)C=CC(=O)c2c(O)cc(O)cc2O; c1cc(ccc1/C= C/C(=O)c2c(cc(cc2O)O)O)O |
(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one; NARINGENIN CHALCONE |
| 46815 | X8X ZINC000004521519 |
1 | C6 H10 O6 | InChI=1S/C6H10O6/c7-1-2(8 )5-3(9)4(10)6(11)12-5/h2- 5,7-10H,1H2/t2-,3-,4-,5+/ m0/s1; SXZYCXMUPBBULW-NEEWWZBLSA-N |
OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O; C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O) O)O)O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O ; C(C(C1C(C(C(=O)O1)O)O)O)O |
L-galactono-1,4-lactone; (3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one; gamma-L-galactonolactone |
| 46816 | X8Y CHEMBL5179221 |
2 | C19 H30 N6 O7 | InChI=1S/C19H30N6O7/c20-2 4-23-12-5-6-13(15(9-12)25 (31)32)21-7-3-1-2-4-8-22- 14-10-19(30,11-26)18(29)1 7(28)16(14)27/h5-6,9,14,1 6-18,21-22,26-30H,1-4,7-8 ,10-11H2/t14-,16-,17+,18- ,19-/m0/s1; LQGVNQLERZVIBK-UJCHZGTJSA-N |
OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O- ])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; c 1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCC CNC2CC(C(C(C2O)O)O)(CO)O; c1cc(c(cc1N=[N +]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@ ]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; OC[C@@ ]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])= O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O; N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+ ](=O)[O-])cc(cc2)N=[N+]=[N-] |
(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| 46817 | X8Z CHEMBL1560 DB01197 ZINC000000057001 |
25 | C9 H15 N O3 S | InChI=1S/C9H15NO3S/c1-6(5 -14)8(11)10-4-2-3-7(10)9( 12)13/h6-7,14H,2-5H2,1H3, (H,12,13)/t6-,7+/m1/s1; FAKRSMQSSFJEIM-RQJHMYQMSA-N |
O=C(O)C1N(C(=O)C(C)CS)CCC1; C[C@H](CS)C( =O)N1CCC[C@H]1C(=O)O; C[CH](CS)C(=O)N1CC C[CH]1C(O)=O; CC(CS)C(=O)N1CCCC1C(=O)O; C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O |
L-CAPTOPRIL |
| 46818 | X90 CHEMBL1172910 ZINC000024805047 |
5 | C17 H34 O2 | InChI=1S/C17H34O2/c1-2-3- 4-5-6-7-8-9-10-11-12-13-1 4-15-16-17(18)19/h2-16H2, 1H3,(H,18,19); KEMQGTRYUADPNZ-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCC CCCCCC; CCCCCCCCCCCCCCCCC(O)=O |
heptadecanoic acid |
| 46819 | X92 CHEMBL1201365 DB14208 ZINC000004217399 |
4 | C21 H28 N2 O5 | InChI=1S/C21H28N2O5/c1-13 (22-16(20(25)26)11-10-14- 6-3-2-4-7-14)19(24)23-17- 9-5-8-15(17)12-18(23)21(2 7)28/h2-4,6-7,13,15-18,22 H,5,8-12H2,1H3,(H,25,26)( H,27,28)/t13-,15-,16-,17- ,18-/m0/s1; KEDYTOTWMPBSLG-HILJTLORSA-N |
CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3 )C(=O)O; C[C@H](N[C@@H](CCc1ccccc1)C(O)= O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O; C [C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O )O)N[C@@H](CCc3ccccc3)C(=O)O; C[CH](N[CH ](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3 C[CH]2C(O)=O |
Ramiprilat |
| 46820 | X93 CHEMBL1201387 DB14209 ZINC000003784432 |
4 | C22 H30 N2 O5 | InChI=1S/C22H30N2O5/c1-14 (23-17(21(26)27)12-11-15- 7-3-2-4-8-15)20(25)24-18- 10-6-5-9-16(18)13-19(24)2 2(28)29/h2-4,7-8,14,16-19 ,23H,5-6,9-13H2,1H3,(H,26 ,27)(H,28,29)/t14-,16+,17 -,18-,19-/m0/s1; AHYHTSYNOHNUSH-HXFGRODQSA-N |
CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc 3)C(=O)O; C[CH](N[CH](CCc1ccccc1)C(O)=O) C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O; C[C@H ](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H] 3CCCC[C@@H]3C[C@H]2C(O)=O; O=C(O)C(NC(C( =O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3; C [C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C( =O)O)N[C@@H](CCc3ccccc3)C(=O)O |
TRANDOLAPRILAT |
| 46821 | X94 CHEMBL1201368 DB14213 ZINC000004217270 |
4 | C17 H28 N2 O5 | InChI=1S/C17H28N2O5/c1-3- 6-12(16(21)22)18-10(2)15( 20)19-13-8-5-4-7-11(13)9- 14(19)17(23)24/h10-14,18H ,3-9H2,1-2H3,(H,21,22)(H, 23,24)/t10-,11-,12-,13-,1 4-/m0/s1; ODAIHABQVKJNIY-PEDHHIEDSA-N |
CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O) O; CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@ H]2CCCC[C@H]2C[C@H]1C(=O)O; CCC[CH](N[CH ](C)C(=O)N1[CH]2CCCC[CH]2C[CH]1C(O)=O)C( O)=O; CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CC CC[C@H]2C[C@H]1C(O)=O)C(O)=O; O=C(O)C(NC (C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC |
PERINDOPRILAT |
| 46822 | X95 CHEMBL1236770 ZINC000058655533 |
1 | C27 H34 N4 O5 | InChI=1S/C27H34N4O5/c28-1 5-7-6-12-22(30-23(26(33)3 4)14-13-18-8-2-1-3-9-18)2 5(32)31-24(27(35)36)16-19 -17-29-21-11-5-4-10-20(19 )21/h1-5,8-11,17,22-24,29 -30H,6-7,12-16,28H2,(H,31 ,32)(H,33,34)(H,35,36)/t2 2-,23-,24+/m0/s1; JXNGDSIPMBNTNL-KMDXXIMOSA-N |
O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2 )CCCCN)CCc3ccccc3; NCCCC[CH](N[CH](CCc1c cccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc2 3)C(O)=O; c1ccc(cc1)CCC(C(=O)O)NC(CCCCN) C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O; c1ccc( cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N [C@H](Cc2c[nH]c3c2cccc3)C(=O)O; NCCCC[C@ H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H] (Cc2c[nH]c3ccccc23)C(O)=O |
(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN |
| 46823 | X96 ZINC000095920762 |
1 | C15 H16 N4 O3 | InChI=1S/C15H16N4O3/c16-8 -10-1-3-11(4-2-10)9-18-14 -6-5-12(19(21)22)7-13(14) 15(17)20/h1-7,18H,8-9,16H 2,(H2,17,20); HSKWJUIRLWHLHC-UHFFFAOYSA-N |
NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)c c1; [O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c 2)C(=O)N; c1cc(ccc1CN)CNc2ccc(cc2C(=O)N) [N+](=O)[O-] |
2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide |
| 46824 | X97 CHEMBL516159 ZINC000040861032 |
1 | C28 H32 N4 O4 | InChI=1S/C28H32N4O4/c33-2 4(31-19-9-15-23(31)25(34) 30-17-7-8-18-30)16-10-20- 32-26(35)28(29-27(32)36,2 1-11-3-1-4-12-21)22-13-5- 2-6-14-22/h1-6,11-14,23H, 7-10,15-20H2,(H,29,36)/t2 3-/m0/s1; PHYVMRFCTLZIHY-QHCPKHFHSA-N |
c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CC C[C@H]3C(=O)N4CCCC4)c5ccccc5; O=C(N1CCCC 1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc 3)NC4=O)CCC5; O=C(CCCN1C(=O)NC(C1=O)(c2c cccc2)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5; O =C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3) N4CCC[C@H]4C(=O)N5CCCC5; c1ccc(cc1)C2(C( =O)N(C(=O)N2)CCCC(=O)N3CCCC3C(=O)N4CCCC4 )c5ccccc5 |
3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione |
| 46825 | X98 CHEMBL459149 DB08738 ZINC000040863006 |
1 | C26 H28 N4 O3 | InChI=1S/C26H28N4O3/c31-2 3(29-17-8-13-22(29)25(32) 28-15-6-7-16-28)14-18-30- 21-12-5-4-11-20(21)27-24( 26(30)33)19-9-2-1-3-10-19 /h1-5,9-12,22H,6-8,13-18H 2/t22-/m0/s1; KWCKZIJGKMCYCI-QFIPXVFZSA-N |
O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CC C[CH]4C(=O)N5CCCC5; O=C(N1CCCC1)C5N(C(=O )CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5; c1c cc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCCC4 C(=O)N5CCCC5; c1ccc(cc1)C2=Nc3ccccc3N(C2 =O)CCC(=O)N4CCC[C@H]4C(=O)N5CCCC5; O=C(C CN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H ]4C(=O)N5CCCC5 |
1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one |
| 46826 | X99 CHEMBL458975 DB08739 ZINC000039197308 |
1 | C20 H21 F2 N3 O4 | InChI=1S/C20H21F2N3O4/c21 -20(22)11-15(19(29)23-8-3 -4-9-23)25(12-20)16(26)7- 10-24-17(27)13-5-1-2-6-14 (13)18(24)28/h1-2,5-6,15H ,3-4,7-12H2/t15-/m0/s1; ZSXNPAWXICXNGZ-HNNXBMFYSA-N |
FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3 C2=O)C(=O)N4CCCC4; FC4(F)CC(C(=O)N1CCCC1 )N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4; c1ccc2 c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4C CCC4)(F)F; c1ccc2c(c1)C(=O)N(C2=O)CCC(=O )N3CC(C[C@H]3C(=O)N4CCCC4)(F)F; FC1(F)C[ CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O )N4CCCC4 |
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione |
| 46827 | X9B | 1 | C24 H27 Cl N4 O4 | InChI=1S/C24H27ClN4O4/c1- 24(2,32-4)13-33-18-12-26- 10-8-14(18)20-21(19-16(28 -20)9-11-27-23(19)30)29-1 7-7-5-6-15(25)22(17)31-3/ h5-8,10,12,28-29H,9,11,13 H2,1-4H3,(H,27,30); LYHHSOLAJMTQKZ-UHFFFAOYSA-N |
CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc 4cccc(c4OC)Cl)OC; COc1c(Cl)cccc1Nc2c([nH ]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC; CC(C )(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cc cc(Cl)c1OC |
(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
| 46828 | X9C | 1 | C24 H19 N5 O2 | InChI=1S/C24H19N5O2/c1-29 -13-17(16-10-11-26-22(16) 24(29)31)20-9-6-14-12-15( 7-8-19(14)27-20)23(30)28- 21-5-3-2-4-18(21)25/h2-13 ,26H,25H2,1H3,(H,28,30); UCOSUQQQUKNVPM-UHFFFAOYSA-N |
CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c 5cc[nH]c5C1=O; CN1C=C(c2cc[nH]c2C1=O)c3c cc4cc(ccc4n3)C(=O)Nc5ccccc5N |
~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide |
| 46829 | X9D | 1 | C19 H20 N3 O9 P | InChI=1S/C19H20N3O9P/c1-1 0-16(23)12(11(7-20-10)9-3 1-32(28,29)30)8-21-15(17( 24)25)6-19(27)13-4-2-3-5- 14(13)22-18(19)26/h2-5,7- 8,21,23,27H,6,9H2,1H3,(H, 22,26)(H,24,25)(H2,28,29, 30)/b21-8+/t19-/m1/s1; KVWUPOTUZSGNFK-JWWNMXMMSA-N |
Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C( c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2 (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C( =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[ nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2 (c3ccccc3NC2=O)O)C(=O)O)[O-] |
4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate |
| 46830 | X9E | 1 | C29 H43 N O5 | InChI=1S/C29H43NO5/c1-7-2 2(14-13-17-29(9-3)21(6)35 -29)18-19(4)25(31)24(8-2) 27(32)30-20(5)26(34-28(30 )33)23-15-11-10-12-16-23/ h10-12,14-16,19-21,24-26, 31H,7-9,13,17-18H2,1-6H3/ b22-14-/t19?,20?,21-,24?, 25?,26?,29-/m1/s1; MAKHZPRKABYPIS-LKCQFNNRSA-N |
CCC(C(C(C)C/C(=C\CC[C@@]1([C@H](O1)C)CC) /CC)O)C(=O)N2C(C(OC2=O)c3ccccc3)C; CCC(C (O)C(C)C\C(CC)=C/CC[C@@]1(CC)O[C@@H]1C)C (=O)N2C(C)C(OC2=O)c3ccccc3; CCC(C(C(C)CC (=CCCC1(C(O1)C)CC)CC)O)C(=O)N2C(C(OC2=O) c3ccccc3)C; CCC(C(O)C(C)CC(CC)=CCC[C]1(C C)O[CH]1C)C(=O)N2C(C)C(OC2=O)c3ccccc3 |
(4R,5S)-3-((2R,3S,4S,E)-2,6-diethyl-9-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)-3-hydroxy-4-methylnon-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one |
| 46831 | X9F CHEMBL1236772 ZINC000034840816 |
1 | C18 H16 N6 O2 S | InChI=1S/C18H16N6O2S/c1-2 7(25,26)13-5-2-4-12(10-13 )21-18-19-9-8-17(23-18)22 -15-6-3-7-16-14(15)11-20- 24-16/h2-11H,1H3,(H,20,24 )(H2,19,21,22,23); FIWCLCRWDUELGO-UHFFFAOYSA-N |
C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]n cc34)n2)c1; O=S(=O)(c1cccc(c1)Nc2nccc(n2 )Nc3cccc4c3cnn4)C; CS(=O)(=O)c1cccc(c1)N c2nccc(n2)Nc3cccc4c3cn[nH]4 |
N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE |
| 46832 | X9G CHEMBL3622956 ZINC000169709010 |
2 | C22 H24 Cl N7 O | InChI=1S/C22H24ClN7O/c1-1 3-15(9-29-11-17(31)12-29) 10-30(27-13)20-6-7-24-22( 26-20)25-16-4-5-19-18(8-1 6)21(23)14(2)28(19)3/h4-8 ,10,17,31H,9,11-12H2,1-3H 3,(H,24,25,26); XHZDAKAAKUZJHY-UHFFFAOYSA-N |
Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O )C5)c(C)n4)ccc12; Clc2c1cc(ccc1n(c2C)C)N c3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C; Cc1c(c n(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl) CN5CC(C5)O |
1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol |
| 46833 | X9H CHEMBL4650281 DB18763 |
1 | C23 H20 N6 O | InChI=1S/C23H20N6O/c1-3-1 8(30)28-16-8-13(2)21-19(1 5-9-14-6-4-5-7-17(14)25-1 0-15)20-22(24)26-12-27-23 (20)29(21)11-16/h3-10,12, 16H,1,11H2,2H3,(H,28,30)( H2,24,26,27)/t16-/m0/s1; MKCYPWYURWOKST-INIZCTEOSA-N |
C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1c c2ccccc2nc1; CC1=C[C@@H](Cn2c1c(c3c2ncnc 3N)c4cc5ccccc5nc4)NC(=O)C=C; CC1=C[CH](C n2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O) C=C; CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc 5nc4)NC(=O)C=C; CC1=C[C@@H](Cn2c3ncnc(N) c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C |
N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide |
| 46834 | X9I CHEMBL1416877 |
1 | C15 H13 N3 O5 | InChI=1S/C15H13N3O5/c16-1 4(19)12-7-11(18(22)23)5-6 -13(12)17-8-9-1-3-10(4-2- 9)15(20)21/h1-7,17H,8H2,( H2,16,19)(H,20,21); CASBTGCUPQIBNJ-UHFFFAOYSA-N |
NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([ O-])=O; O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O) N)[N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O )N)[N+](=O)[O-])C(=O)O |
4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid |
| 46835 | X9J CHEMBL4850235 |
1 | C24 H23 F N8 O2 | InChI=1S/C24H23FN8O2/c1-2 4(2,3)23-31-22(35-32-23)2 1(34)27-10-14-6-5-13(9-17 (14)25)16-7-8-26-20-18(16 )29-19(30-20)15-11-28-33( 4)12-15/h5-9,11-12H,10H2, 1-4H3,(H,27,34)(H,26,29,3 0); KHIWVHWOVLFXIZ-UHFFFAOYSA-N |
c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccn c5c3nc(c4cn(C)nc4)n5)F; Cn1cc(cn1)c2[nH] c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C) c(F)c4)n2; CC(C)(C)c1nc(on1)C(=O)NCc2ccc (cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C |
3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide |
| 46836 | X9K | 1 | C22 H19 N5 O2 | InChI=1S/C22H19N5O2/c1-13 -12-19(16-10-11-24-20(16) 21(13)28)27-26-15-8-6-14( 7-9-15)22(29)25-18-5-3-2- 4-17(18)23/h2-12,24,28H,2 3H2,1H3,(H,25,29)/b27-26+; AVQOPWVXLVSAIX-CYYJNZCTSA-N |
Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O) Nc4ccccc4N; Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc (cc3)C(=O)Nc4ccccc4N; Cc1cc(N=Nc2ccc(cc2 )C(=O)Nc3ccccc3N)c4cc[nH]c4c1O |
~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide |
| 46837 | X9L CHEMBL5613649 |
4 | C19 H23 Br N6 O3 S | InChI=1S/C19H23BrN6O3S/c2 0-12-3-1-2-11(6-12)7-22-4 -5-30-8-13-15(27)16(28)19 (29-13)26-10-25-14-17(21) 23-9-24-18(14)26/h1-3,6,9 -10,13,15-16,19,22,27-28H ,4-5,7-8H2,(H2,21,23,24)/ t13-,15-,16-,19-/m1/s1; JGFTVBMOETWOQF-NVQRDWNXSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNCc4cc cc(Br)c4)[C@@H](O)[C@H]3O; c1cc(cc(c1)Br )CNCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; c1 cc(cc(c1)Br)CNCCSC[C@@H]2[C@H]([C@H]([C@ @H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc 12)[CH]3O[CH](CSCCNCc4cccc(Br)c4)[CH](O) [CH]3O; Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N )ncnc32)C(O)C1O |
5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine |
| 46838 | X9M CHEMBL4872106 |
1 | C35 H35 N5 O3 | InChI=1S/C35H35N5O3/c1-22 -27(6-5-7-29(22)37-33(41) 24-12-14-26(15-13-24)35(2 ,3)4)28-16-17-36-32-30(28 )38-31(39-32)23-8-10-25(1 1-9-23)34(42)40-18-20-43- 21-19-40/h5-17H,18-21H2,1 -4H3,(H,37,41)(H,36,38,39 ); CMNOPGSZOYYDCD-UHFFFAOYSA-N |
Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccn c4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6; Cc 1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4 nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6; c1(c cnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c( C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6 |
4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide |
| 46839 | X9N ZINC000004168691 |
4 | C16 H23 F N2 O | InChI=1S/C16H23FN2O/c1-3- 5-16(20)13-6-7-15(14(17)1 2-13)19-10-8-18(4-2)9-11- 19/h6-7,12H,3-5,8-11H2,1- 2H3; IYDDEPAMENQFDL-UHFFFAOYSA-N |
CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC; CCCC(=O )c1ccc(c(c1)F)N2CCN(CC2)CC; CCCC(=O)c1cc c(N2CCN(CC)CC2)c(F)c1 |
1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one |
| 46840 | X9O | 1 | C20 H21 N5 O2 | InChI=1S/C20H21N5O2/c1-12 -10-18(16(22)11-19(12)26) 25-24-14-8-6-13(7-9-14)20 (27)23-17-5-3-2-4-15(17)2 1/h2-11,24-26H,21-22H2,1H 3,(H,23,27); DDVSAMWBZOAVGX-UHFFFAOYSA-N |
Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc 3N; Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c( N)cc1O |
~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide |
| 46841 | X9P CHEMBL4857459 |
1 | C30 H34 N8 O2 | InChI=1S/C30H34N8O2/c1-16 (2)38-17(3)22(15-32-38)25 -34-24-21(12-13-31-26(24) 35-25)19-10-11-20-18(14-1 9)8-7-9-23(20)33-27(39)28 -36-29(37-40-28)30(4,5)6/ h10-16,23H,7-9H2,1-6H3,(H ,33,39)(H,31,34,35)/t23-/ m0/s1; YHVGIUIWPVYQHA-QHCPKHFHSA-N |
CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H ](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2; C( c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3cc nc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6; CC(C)n1 ncc(c1C)c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c 4)NC(=O)c6onc(n6)C(C)(C)C)n2; Cc1c(cnn1C (C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCC[C@ @H]5NC(=O)c6nc(no6)C(C)(C)C; Cc1c(cnn1C( C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCCC5NC (=O)c6nc(no6)C(C)(C)C |
3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
| 46842 | X9Q ZINC000103560997 |
0 | C14 H17 N3 O3 | InChI=1S/C14H17N3O3/c1-9( 15)13-16-11(7-10-5-3-2-4- 6-10)14(20)17(13)8-12(18) 19/h2-6,9,13H,7-8,15H2,1H 3,(H,18,19)/t9-,13-/m0/s1; IGZCWBWPHPOBFS-ZANVPECISA-N |
CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C[C @@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C [C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O) =O; C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC (O)=O; O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2cccc c2 |
{(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID; CHROMOPHORE (ALA, PHE, GLY) |
| 46843 | X9S CHEMBL4876326 |
1 | C32 H36 N8 O3 | InChI=1S/C32H36N8O3/c1-18 -24(17-34-40(18)21-11-14- 42-15-12-21)27-36-26-23(1 0-13-33-28(26)37-27)20-8- 9-22-19(16-20)6-5-7-25(22 )35-29(41)30-38-31(39-43- 30)32(2,3)4/h8-10,13,16-1 7,21,25H,5-7,11-12,14-15H 2,1-4H3,(H,35,41)(H,33,36 ,37)/t25-/m1/s1; IWJJKWNPIYKQNB-RUZDIDTESA-N |
Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5 ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C) C; c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C )=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7; Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c 5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C; Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4 )NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7; Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5 c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7 |
3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
| 46844 | X9T | 4 | C22 H20 Cl N5 O3 | InChI=1S/C22H20ClN5O3/c1- 11-14(28-19-13(27-21(28)2 9)8-24-12(2)26-19)9-25-20 (18(11)23)31-16-7-5-6-15- 17(16)22(3,4)10-30-15/h5- 9H,10H2,1-4H3,(H,27,29); MLPMJBILCUWBJI-UHFFFAOYSA-N |
Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C) (C)c32)c(Cl)c1C; Cc1c(cnc(c1Cl)Oc2cccc3c 2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O; Cc1ncc 2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl )c3C)c2n1 |
(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one |
| 46845 | X9U | 1 | C27 H22 N4 O2 | InChI=1S/C27H22N4O2/c1-31 -16-22(21-13-14-29-25(21) 27(31)33)18-7-9-19(10-8-1 8)26(32)30-24-15-20(11-12 -23(24)28)17-5-3-2-4-6-17 /h2-16,29H,28H2,1H3,(H,30 ,32); NLKGGBIIVLDZQX-UHFFFAOYSA-N |
CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4 cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(cc2)C(=O )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O |
~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide |
| 46846 | X9V CHEMBL4872092 |
1 | C32 H36 N8 O3 | InChI=1S/C32H36N8O3/c1-18 -24(17-40(38-18)21-11-14- 42-15-12-21)27-35-26-23(1 0-13-33-28(26)36-27)20-8- 9-22-19(16-20)6-5-7-25(22 )34-29(41)30-37-31(39-43- 30)32(2,3)4/h8-10,13,16-1 7,21,25H,5-7,11-12,14-15H 2,1-4H3,(H,34,41)(H,33,35 ,36)/t25-/m0/s1; ZJVGDVFZOUURTK-VWLOTQADSA-N |
Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5 ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C )C; Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n 3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C) C; Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CC Cc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC 7; C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c( nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C; Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCC c5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7 |
3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide |
| 46847 | X9W ZINC000006019409 |
24 | C4 H9 O4 P | InChI=1S/C4H9O4P/c1-9(2,8 )4(7)3(5)6/h4,7H,1-2H3,(H ,5,6)/t4-/m1/s1; UTDPHALOLFEIHB-SCSAIBSYSA-N |
CP(=O)(C)C(C(=O)O)O; C[P](C)(=O)[C@@H](O )C(O)=O; CP(=O)(C)[C@H](C(=O)O)O; O=C(O) C(O)P(C)(C)=O; C[P](C)(=O)[CH](O)C(O)=O |
(2R)-(dimethylphosphoryl)(hydroxy)acetic acid |
| 46848 | X9X ZINC000017836367 |
2 | C6 H14 O6 | InChI=1S/C6H14O6/c7-1-3(9 )5(11)6(12)4(10)2-8/h3-12 H,1-2H2/t3-,4+,5-,6+; FBPFZTCFMRRESA-FBXFSONDSA-N |
OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC[C@@ H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO; OC(C (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O ; C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O |
D-allitol |
| 46849 | X9Y CHEMBL4877846 |
1 | C32 H38 N8 O2 | InChI=1S/C32H38N8O2/c1-17 (2)40-19(4)25(18(3)38-40) 27-35-26-23(14-15-33-28(2 6)36-27)21-12-13-22-20(16 -21)10-8-9-11-24(22)34-29 (41)30-37-31(39-42-30)32( 5,6)7/h12-17,24H,8-11H2,1 -7H3,(H,34,41)(H,33,35,36 )/t24-/m1/s1; XHKFYFCKCXKVPO-XMMPIXPASA-N |
Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3) c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C ; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[ CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n 2; c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C) C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C ; Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn 3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C( C)(C)C; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c 4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C) (C)C)c3n2 |
3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide |
| 46850 | X9Z | 1 | C27 H40 F3 N5 O6 | InChI=1S/C27H40F3N5O6/c1- 25(2,3)20(32-24(41)27(28, 29)30)23(40)35-12-14-17(2 6(14,4)5)18(35)21(38)31-1 5(13-34-9-6-8-16(34)36)19 (37)22(39)33-10-7-11-33/h 14-15,17-20,37H,6-13H2,1- 5H3,(H,31,38)(H,32,41)/t1 4-,15-,17-,18-,19+,20+/m0 /s1; XDHKGBBFOISQMJ-AMQFHODYSA-N |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](CN3C CCC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(C)C2C( C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC2 1)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)( C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]( [CH]1C(=O)N[CH](CN3CCCC3=O)[CH](O)C(=O)N 4CCC4)C2(C)C; CC(C)(C)[C@H](NC(=O)C(F)(F )F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@ H](CN3CCCC3=O)[C@@H](O)C(=O)N4CCC4)C2(C) C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O) C(F)(F)F)C(=O)NC(CN3CCCC3=O)C(C(=O)N4CCC 4)O)C |
(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46851 | XA0 ZINC000095920646 |
1 | C14 H9 Cl F3 N3 O3 | InChI=1S/C14H9ClF3N3O3/c1 5-8-4-11(7(14(19)22)3-12( 8)21(23)24)20-5-6-1-9(16) 13(18)10(17)2-6/h1-4,20H, 5H2,(H2,19,22); NORJUSOCNUXTJH-UHFFFAOYSA-N |
NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[ N+]([O-])=O; O=[N+]([O-])c1cc(c(cc1Cl)NC c2cc(F)c(F)c(F)c2)C(=O)N; c1c(cc(c(c1F)F )F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl |
4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide |
| 46852 | XA1 ZINC000205772097 |
3 | C18 H29 B Cl N2 O5 | InChI=1S/C18H29BClN2O5/c2 0-16-5-3-14(4-6-16)13-22- 11-7-15(8-12-22)18(21,17( 23)24)9-1-2-10-19(25,26)2 7/h3-6,15,25-27H,1-2,7-13 ,21H2,(H,23,24)/q-1/t18-/ m1/s1; ZRLSZURFUKVIRB-GOSISDBHSA-N |
[B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O )O)N)(O)(O)O; [B-](CCCC[C@@](C1CCN(CC1)C c2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O; N[C@](CC CC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C (O)=O; N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)C c2ccc(Cl)cc2)C(O)=O; O=C(O)C(N)(C2CCN(Cc 1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O |
{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-) |
| 46853 | XA2 ZINC000207869614 |
5 | C18 H28 B Cl2 N2 O5 | InChI=1S/C18H28BCl2N2O5/c 20-15-4-3-13(11-16(15)21) 12-23-9-5-14(6-10-23)18(2 2,17(24)25)7-1-2-8-19(26, 27)28/h3-4,11,14,26-28H,1 -2,5-10,12,22H2,(H,24,25) /q-1/t18-/m1/s1; LYUGMNLZENMUTE-GOSISDBHSA-N |
N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(C l)c(Cl)c2)C(O)=O; [B-](CCCC[C@@](C1CCN(C C1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O; O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)C CCC[B-](O)(O)O; [B-](CCCCC(C1CCN(CC1)Cc2 ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O; N[C@]( CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(C l)c2)C(O)=O |
(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid |
| 46854 | XA3 | 1 | C26 H21 N5 O2 | InChI=1S/C26H21N5O2/c1-31 -15-20(19-11-12-28-24(19) 26(31)33)18-8-10-22(29-14 -18)25(32)30-23-13-17(7-9 -21(23)27)16-5-3-2-4-6-16 /h2-15,28H,27H2,1H3,(H,30 ,32); PIMIVMVEIPRLIZ-UHFFFAOYSA-N |
CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4 cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(nc2)C(=O )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O |
~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide |
| 46855 | XA4 CHEMBL4537790 |
6 | C30 H38 N8 O2 | InChI=1S/C30H38N8O2/c1-20 -6-5-13-40-29-24(17-31-36 (29)4)26-16-23(14-21(2)32 -26)28(39)34-30-33-25-8-7 -22(15-27(25)38(30)18-20) 19-37-11-9-35(3)10-12-37/ h7-8,14-17,20H,5-6,9-13,1 8-19H2,1-4H3,(H,33,34,39) /t20-/m1/s1; AIQBYZOTCIQTGW-HXUWFJFHSA-N |
c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2 )c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C; Cc1cc2 cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2 =O)CN6CCN(CC6)C)C)C; Cc1cc2cc(n1)-c3cnn( c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6 CCN(CC6)C)C)C; C[CH]1CCCOc2n(C)ncc2c3cc( cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5 N4C1; C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3 )C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1 |
(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one |
| 46856 | XA5 CHEMBL38642 |
0 | C30 H26 N4 | InChI=1S/C30H26N4/c1-5-15 -25-21(11-1)29(22-12-2-6- 16-26(22)33-25)31-19-9-10 -20-32-30-23-13-3-7-17-27 (23)34-28-18-8-4-14-24(28 )30/h1-8,11-18H,9-10,19-2 0H2,(H,31,33)(H,32,34); MKFRLGCMWOIRSO-UHFFFAOYSA-N |
C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc 6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCCN c4c5ccccc5nc6c4cccc6 |
N,N'-di(acridin-9-yl)butane-1,4-diamine |
| 46857 | XA6 ZINC000002575618 |
0 | C10 H12 N2 O3 | InChI=1S/C10H12N2O3/c11-8 (10(14)15)5-6-1-3-7(4-2-6 )9(12)13/h1-4,8H,5,11H2,( H2,12,13)(H,14,15)/t8-/m0 /s1; OZVAXCWACWDNIQ-QMMMGPOBSA-N |
N[C@@H](Cc1ccc(cc1)C(N)=O)C(O)=O; c1cc(c cc1CC(C(=O)O)N)C(=O)N; N[CH](Cc1ccc(cc1) C(N)=O)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N )C(=O)N |
(2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid |
| 46858 | XA7 CHEMBL2074837 ZINC000003880972 |
1 | C24 H52 N | InChI=1S/C24H52N/c1-5-9-1 3-17-21-25(22-18-14-10-6- 2,23-19-15-11-7-3)24-20-1 6-12-8-4/h5-24H2,1-4H3/q+ 1; DTIFFPXSSXFQCJ-UHFFFAOYSA-N |
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC; C(C[N+ ](CCCCCC)(CCCCCC)CCCCCC)CCCC |
TETRAHEXYL AMMONNIUM |
| 46859 | XA8 | 1 | C28 H42 F3 N5 O6 | InChI=1S/C28H42F3N5O6/c1- 26(2,3)21(33-25(42)28(29, 30)31)24(41)36-13-15-18(2 7(15,4)5)19(36)22(39)32-1 6(14-35-10-7-6-9-17(35)37 )20(38)23(40)34-11-8-12-3 4/h15-16,18-21,38H,6-14H2 ,1-5H3,(H,32,39)(H,33,42) /t15-,16-,18-,19-,20+,21+ /m0/s1; CEVFDXICNWCNKE-NLNBCDFGSA-N |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F )(F)F)C(=O)NC(CN3CCCCC3=O)C(C(=O)N4CCC4) O)C; CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1 C[CH]2[CH]([CH]1C(=O)N[CH](CN3CCCCC3=O)[ CH](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O )NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C (=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[ C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H] ([C@H]1C(=O)N[C@@H](CN3CCCCC3=O)[C@@H](O )C(=O)N4CCC4)C2(C)C; CC1([C@@H]2[C@H]1[C @H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)( F)F)C(=O)N[C@@H](CN3CCCCC3=O)[C@H](C(=O) N4CCC4)O)C |
(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| 46860 | XA9 | 1 | C19 H20 N2 O3 | InChI=1S/C19H20N2O3/c1-4- 24-18-14(9-6-10-20-18)15- 13-8-5-7-12(11(2)3)16(13) 21-17(15)19(22)23/h5-11,2 1H,4H2,1-3H3,(H,22,23); FQMUHSXCUGVIDM-UHFFFAOYSA-N |
CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O) =O; CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O )C(C)C |
3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46861 | XAA DB03724 ZINC000031976670 |
0 | C6 H10 N2 O S | InChI=1S/C6H10N2OS/c1-4(9 )5(7)6-8-2-3-10-6/h2-5,9H ,7H2,1H3/t4-,5+/m1/s1; QWDNYLFSFTUIKH-UHNVWZDZSA-N |
OC(C(N)c1nccs1)C; CC(C(c1nccs1)N)O; C[C@ H]([C@@H](c1nccs1)N)O; C[CH](O)[CH](N)c1 sccn1; C[C@@H](O)[C@H](N)c1sccn1 |
(1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL |
| 46862 | XAC CHEMBL273094 ZINC000009210767 |
1 | C21 H28 N6 O4 | InChI=1S/C21H28N6O4/c1-3- 11-26-19-17(20(29)27(12-4 -2)21(26)30)24-18(25-19)1 4-5-7-15(8-6-14)31-13-16( 28)23-10-9-22/h5-8H,3-4,9 -13,22H2,1-2H3,(H,23,28)( H,24,25); FIQGIOAELHTLHM-UHFFFAOYSA-N |
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OC C(=O)NCCN)cc3; CCCN1c2c([nH]c(n2)c3ccc(c c3)OCC(=O)NCCN)C(=O)N(C1=O)CCC; O=C(NCCN )COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2 )cc3 |
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide |
| 46863 | XAD ZINC000058650765 |
0 | C11 H16 N5 O6 P | InChI=1S/C11H16N5O6P/c12- 10-9-11(14-4-13-10)16(5-1 5-9)8-2-1-6(17)7(22-8)3-2 1-23(18,19)20/h4-8,17H,1- 3H2,(H2,12,13,14)(H2,18,1 9,20)/t6-,7+,8+/m0/s1; NNMDAQXJNWKVBU-XLPZGREQSA-N |
Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](C O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CCC (C(O3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2 )[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N ; Nc1ncnc2n(cnc12)[CH]3CC[CH](O)[CH](CO[ P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n1cnc2c(n cnc12)N)CCC3O |
9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE; 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE |
| 46864 | XAE ZINC000058638818 |
0 | C14 H16 N5 O6 P | InChI=1S/C14H16N5O6P/c15- 14-7-1-9-10(2-8(7)16-5-17 -14)19(6-18-9)13-3-11(20) 12(25-13)4-24-26(21,22)23 /h1-2,5-6,11-13,20H,3-4H2 ,(H2,15,16,17)(H2,21,22,2 3)/t11-,12+,13+/m0/s1; UFFSWZZTZZDDDX-YNEHKIRRSA-N |
Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH]( CO[P](O)(O)=O)O4; c1c2c(cc3c1ncn3C4CC(C( O4)COP(=O)(O)O)O)ncnc2N; Nc1ncnc2cc3n(cn c3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O) =O)O4; O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1c c23)N)CC4O; c1c2c(cc3c1ncn3[C@H]4C[C@@H] ([C@H](O4)COP(=O)(O)O)O)ncnc2N |
3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE |
| 46865 | XAF | 1 | C23 H20 F N3 O3 S | InChI=1S/C23H20FN3O3S/c1- 15-3-2-4-22(26-15)23-20(1 4-25-27-23)17-7-10-21(24) 19(13-17)16-5-8-18(9-6-16 )31(29,30)12-11-28/h2-10, 13-14,28H,11-12H2,1H3,(H, 25,27); IFQCNLVDAWIXAR-UHFFFAOYSA-N |
Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc( cc4)S(=O)(=O)CCO)F; Cc1cccc(n1)c2n[nH]cc 2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO |
2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol |
| 46866 | XAG | 0 | C13 H28 N3 O7 P S | InChI=1S/C13H28N3O7PS/c1- 13(2,9-23-24(20,21)22)11( 18)12(19)16-5-3-10(17)15- 6-8-25-7-4-14/h11,18H,3-9 ,14H2,1-2H3,(H,15,17)(H,1 6,19)(H2,20,21,22)/t11-/m 0/s1; CPTLMEGLDSUUPJ-NSHDSACASA-N |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC SCCN)O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O )NCCSCCN)O; CC(C)(CO[P](O)(O)=O)[C@@H](O )C(=O)NCCC(=O)NCCSCCN; CC(C)(CO[P](O)(O) =O)[CH](O)C(=O)NCCC(=O)NCCSCCN; CC(COP(O )(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O |
N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 46867 | XAH ZINC000058650767 |
4 | C16 H27 N8 O8 P | InChI=1S/C16H27N8O8P/c17- 4-2-1-3-8(18)15(27)23-32- 33(28,29)30-5-9-11(25)12( 26)16(31-9)24-7-22-10-13( 19)20-6-21-14(10)24/h6-9, 11-12,16,25-26H,1-5,17-18 H2,(H,23,27)(H,28,29)(H2, 19,20,21)/t8-,9+,11+,12+, 16+/m0/s1; UZJSLDPAROCUBS-LEJQEAHTSA-N |
O=P(O)(ONC(=O)C(N)CCCCN)OCC3OC(n2cnc1c(n cnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H] 3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)ON C(=O)[C@H](CCCCN)N)O)O)N; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CCCCN) N)O)O)N; NCCCC[CH](N)C(=O)NO[P](O)(=O)OC [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2 3; NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23 |
5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine |
| 46868 | XAI ZINC000000901906 |
10 | C5 H10 O4 | InChI=1S/C5H10O4/c1-5(2,9 )3(6)4(7)8/h3,6,9H,1-2H3, (H,7,8)/t3-/m0/s1; JTEYKUFKXGDTEU-VKHMYHEASA-N |
CC(C)(O)[CH](O)C(O)=O; CC(C)(C(C(=O)O)O) O; CC(C)(O)[C@@H](O)C(O)=O; CC(C)([C@H]( C(=O)O)O)O; O=C(O)C(O)C(C)(C)O |
(2R)-2,3-dihydroxy-3-methylbutanoic acid |
| 46869 | XAJ CHEMBL4877462 |
4 | C17 H15 F3 N2 O3 | InChI=1S/C17H15F3N2O3/c1- 3-24-16(23)13-9(2)11(7-21 -13)6-10-4-5-12(17(18,19) 20)14-15(10)25-8-22-14/h4 -5,7-8,21H,3,6H2,1-2H3; ZZBNHKLWSWWKKF-UHFFFAOYSA-N |
CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F )(F)F)C; CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc2 3)C(F)(F)F)c1C; c1nc(c(C)c1Cc2c3c(c(cc2) C(F)(F)F)nco3)C(=O)OCC |
ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate |
| 46870 | XAK | 0 | C7 H13 N3 O4 S | InChI=1S/C7H13N3O4S/c8-4( 2-15-3-6(12)13)7(14)10-1- 5(9)11/h4H,1-3,8H2,(H2,9, 11)(H,10,14)(H,12,13)/t4- /m0/s1; ZZXDBFLMVILUCE-BYPYZUCNSA-N |
C([C@@H](C(=O)NCC(=O)N)N)SCC(=O)O; C(C(C (=O)NCC(=O)N)N)SCC(=O)O; O=C(NCC(N)=O)C( N)CSCC(O)=O; N[C@@H](CSCC(O)=O)C(=O)NCC( N)=O; N[CH](CSCC(O)=O)C(=O)NCC(N)=O |
S-(carboxymethyl)-L-cysteinylglycinamide |
| 46871 | XAL ZINC000058650772 |
0 | C12 H16 N5 O5 P | InChI=1S/C12H16N5O5P/c13- 11-10-12(15-5-14-11)17(6- 16-10)8-2-1-7(9(18)3-8)4- 22-23(19,20)21/h1-2,5-9,1 8H,3-4H2,(H2,13,14,15)(H2 ,19,20,21)/t7-,8-,9+/m0/s 1; CZNHTUYPRVHNIW-XHNCKOQMSA-N |
c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](C =C3)COP(=O)(O)O)O)N; O=P(O)(O)OCC3C=CC(n 1c2ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2) C3CC(C(C=C3)COP(=O)(O)O)O)N; Nc1ncnc2n(c nc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)= O)C=C3; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH ](CO[P](O)(O)=O)C=C3 |
[(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 46872 | XAM ZINC000263620947 |
7 | C44 H60 Cl2 N4 O14 | InChI=1S/C44H60Cl2N4O14/c 1-16(2)33-35(53)29(41(56) 50(33)42-38(59-10)37(62-2 3(9)51)36(20(6)61-42)64-4 3(47)57)34(52)28-18(4)11- 13-24-25(14-12-17(3)27(24 )28)63-26-15-44(58,39(54) 21(7)60-26)22(8)49-40(55) 32-31(46)30(45)19(5)48-32 /h11,13,16,18,20-22,24-28 ,33,36-39,42,48,53-54,58H ,3,12,14-15H2,1-2,4-10H3, (H2,47,57)(H,49,55)/t18-, 20-,21+,22-,24-,25+,26-,2 7-,28-,33-,36+,37+,38+,39 +,42+,44+/m0/s1; QOFXLOGWNULKEG-FHIRBROQSA-N |
Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C) OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O) C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C) O)C)O)Cl)Cl; O=C(OC1C(OC)C(OC(C)C1OC(=O) N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C( OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c( n4)C)C)C)CC/C(=C)C56)C)C; CO[C@@H]1[C@H] (OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2 [C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C= C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@ @](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl) [C@H](O)[C@@H](C)O5)C2=O)O; Cc1c(c(c([nH ]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H] ([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C= C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[ C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC (=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl; CO[C H]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH ]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C [CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([C H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[C H](C)O5)C2=O)O |
(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside; Amycolamicin |
| 46873 | XAN CHEMBL1424 DB02134 ZINC000013517187 |
47 | C5 H4 N4 O2 | InChI=1S/C5H4N4O2/c10-4-2 -3(7-1-6-2)8-5(11)9-4/h1H ,(H3,6,7,8,9,10,11); LRFVTYWOQMYALW-UHFFFAOYSA-N |
O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(= O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2 |
XANTHINE |
| 46874 | XAO CHEMBL35107 DB08740 ZINC000013532084 |
0 | C14 H29 N O2 | InChI=1S/C14H29NO2/c1-10( 2)8-13(16)14(17)12(15)9-1 1-6-4-3-5-7-11/h10-14,16- 17H,3-9,15H2,1-2H3/t12-,1 3-,14+/m0/s1; KGYZGGUJJIVOQX-MELADBBJSA-N |
CC(C)CC(C(C(CC1CCCCC1)N)O)O; CC(C)C[CH]( O)[CH](O)[CH](N)CC1CCCCC1; CC(C)C[C@H](O )[C@H](O)[C@@H](N)CC1CCCCC1; OC(CC(C)C)C (O)C(N)CC1CCCCC1; CC(C)C[C@@H]([C@@H]([C @H](CC1CCCCC1)N)O)O |
CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE |
| 46875 | XAP CHEMBL281021 |
6 | C3 H10 N2 O | InChI=1S/C3H10N2O/c4-2-1- 3-6-5/h1-5H2; VSZFWDPIWSPZON-UHFFFAOYSA-N |
NCCCON; O(N)CCCN; C(CN)CON | 3-AMINOOXY-1-AMINOPROPANE |
| 46876 | XAQ | 1 | C24 H28 F N3 O4 S | InChI=1S/C24H28FN3O4S/c1- 14(2)18-4-3-5-19-21(23(24 (29)30)28-22(18)19)15-6-7 -16(20(25)12-15)13-27-33( 31,32)17-8-10-26-11-9-17/ h3-7,12,14,17,26-28H,8-11 ,13H2,1-2H3,(H,29,30); IRQVQJIZYPQYMS-UHFFFAOYSA-N |
CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNS(= O)(=O)C4CCNCC4)C(=O)O; CC(C)c1cccc2c1[nH ]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4) c(F)c3 |
3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46877 | XAR ZINC000058650779 |
0 | C12 H16 N5 O5 P | InChI=1S/C12H16N5O5P/c13- 11-10-12(15-5-14-11)17(6- 16-10)8-2-1-7(9(18)3-8)4- 22-23(19,20)21/h1-2,5-9,1 8H,3-4H2,(H2,13,14,15)(H2 ,19,20,21)/t7-,8-,9+/m1/s 1; CZNHTUYPRVHNIW-HLTSFMKQSA-N |
Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO [P](O)(O)=O)C=C3; O=P(O)(O)OCC3C=CC(n1c2 ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)C3C C(C(C=C3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n( cn2)[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O )O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH]( CO[P](O)(O)=O)C=C3 |
[(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 46878 | XAT DB03460 ZINC000008221270 |
11 | C40 H56 O4 | InChI=1S/C40H56O4/c1-29(1 7-13-19-31(3)21-23-39-35( 5,6)25-33(41)27-37(39,9)4 3-39)15-11-12-16-30(2)18- 14-20-32(4)22-24-40-36(7, 8)26-34(42)28-38(40,10)44 -40/h11-24,33-34,41-42H,2 5-28H2,1-10H3/b12-11+,17- 13+,18-14+,23-21+,24-22+, 29-15+,30-16+,31-19+,32-2 0+/t33-,34-,37+,38+,39-,4 0-/m0/s1; SZCBXWMUOPQSOX-WVJDLNGLSA-N |
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O [C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C= C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C; CC( =CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C) O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C )C; C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12 O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C= C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C )\C; CC(=CC=CC=C(C)C=CC=C(C)C=C[C]12O[C] 1(C)C[CH](O)CC2(C)C)C=CC=C(C)C=C[C]34O[C ]3(C)C[CH](O)CC4(C)C; OC1CC(C)(C)C2(OC2( C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C (/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C |
(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL; VIOLAXANTHIN |
| 46879 | XAV CHEMBL1086580 ZINC000013467799 |
28 | C14 H11 F3 N2 O S | InChI=1S/C14H11F3N2OS/c15 -14(16,17)9-3-1-8(2-4-9)1 2-18-11-5-6-21-7-10(11)13 (20)19-12/h1-4H,5-7H2,(H, 18,19,20); KLGQSVMIPOVQAX-UHFFFAOYSA-N |
c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F; O c1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F |
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol |
| 46880 | XAW | 2 | C21 H28 Cl N3 O | InChI=1S/C21H28ClN3O/c22- 17-1-2-18(23)19(10-17)24- 3-5-25(6-4-24)20(26)21-11 -14-7-15(12-21)9-16(8-14) 13-21/h1-2,10,14-16H,3-9, 11-13,23H2/t14-,15+,16-,2 1-; SNWNZTLWPJKTEO-OFIQSVQDSA-N |
Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC( C5)C3)C4; c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C3 4CC5CC(C3)CC(C5)C4)N; O=C(N1CCN(CC1)c1cc (Cl)ccc1N)C12CC3CC(C1)CC(C3)C2 |
[(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone |
| 46881 | XAX | 16 | C10 H13 Mo N5 O8 P S3 | InChI=1S/C10H14N5O6PS2.Mo .H2O.O.S/c11-10-14-7-4(8( 16)15-10)12-3-6(24)5(23)2 (21-9(3)13-7)1-20-22(17,1 8)19;;;;/h2-3,9,12,23-24H ,1H2,(H2,17,18,19)(H4,11, 13,14,15,16);;1H2;;/q;+3; ;;/p-3/t2-,3+,9-;;;;/m1.. ../s1; OIQYCPXIZLGKQT-BKZHXLINSA-K |
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P]( O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1; C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N) S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; C([C@@H]1 C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N 4)N)S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; NC1=N C2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C 4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1; O=P(O)(O )OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O) (=S)(O)SC=12)N |
{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum |
| 46882 | XAY | 1 | C25 H21 N3 O4 | InChI=1S/C25H21N3O4/c1-16 -9-11-18(12-10-16)23(29)2 7-20-6-4-5-17(14-20)13-19 (15-26)24(30)28-22-8-3-2- 7-21(22)25(31)32/h2-12,14 ,19H,13H2,1H3,(H,27,29)(H ,28,30)(H,31,32)/t19-/m0/ s1; HDTWPJOTTCXUOT-IBGZPJMESA-N |
Cc1ccc(cc1)C(=O)Nc2cccc(C[CH](C#N)C(=O)N c3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2cc cc(c2)C[C@@H](C#N)C(=O)Nc3ccccc3C(=O)O; Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O )Nc3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2 cccc(c2)CC(C#N)C(=O)Nc3ccccc3C(=O)O; OC( =O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3c cc(cc3)C)=O |
2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid |
| 46883 | XAZ CHEMBL1916048 ZINC000019089919 |
1 | C8 H10 N4 | InChI=1S/C8H10N4/c1-5-3-6 (2)12-8(10-5)4-7(9)11-12/ h3-4H,1-2H3,(H2,9,11); JTTOBYJUZIFSFJ-UHFFFAOYSA-N |
Cc1cc(C)n2nc(N)cc2n1; Cc1cc(n2c(n1)cc(n2 )N)C; n1c(cc(n2nc(cc12)N)C)C |
5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine |
| 46884 | XB0 | 1 | C20 H21 N O3 | InChI=1S/C20H21NO3/c1-12( 2)15-10-7-11-16-17(15)21- 18(20(22)23)19(16)24-13(3 )14-8-5-4-6-9-14/h4-13,21 H,1-3H3,(H,22,23)/t13-/m0 /s1; RUGCETAGWUDNRQ-ZDUSSCGKSA-N |
C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O) O)C(C)C; CC(C)c1cccc2c1[nH]c(c2OC(C)c3cc ccc3)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O) c2O[C@@H](C)c3ccccc3; CC(C)c1cccc2c1[nH] c(C(O)=O)c2O[CH](C)c3ccccc3 |
3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46885 | XB1 | 1 | C17 H27 N7 O3 S2 | InChI=1S/C17H27N7O3S2/c1- 22-13-12(14(25)23(2)17(22 )26)20-16(21-13)29-11-3-4 -18-15(28)19-5-6-24-7-9-2 7-10-8-24/h3-11H2,1-2H3,( H,20,21)(H2,18,19,28); DFOUYIHNRZAXAX-UHFFFAOYSA-N |
CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C( =O)N(C1=O)C; CN1C(=O)N(C)c2[nH]c(SCCCNC( =S)NCCN3CCOCC3)nc2C1=O; C(CCSc2nc1C(=O)N (C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S |
N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea |
| 46886 | XB2 CHEMBL4297517 DB14921 |
6 | C15 H19 N3 O2 | InChI=1S/C15H19N3O2/c1-10 (2)18-14(19)9-13(17-15(18 )20)16-11(3)12-7-5-4-6-8- 12/h4-11,16H,1-3H3,(H,17, 20)/t11-/m0/s1; RLCLASQCAPXVLM-NSHDSACASA-N |
CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2; CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2; C[C @@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C; CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc 2 |
Mavacamten; 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione |
| 46887 | XB3 | 1 | C42 H47 N9 O16 P2 | InChI=1S/C42H47N9O16P2/c1 -20-12-26-27(13-21(20)2)5 1-31(54)14-25(24-10-8-23( 9-11-24)22-6-4-3-5-7-22)4 2(51)39(47-41(59)48-40(42 )58)49(26)15-28(52)33(55) 29(53)16-64-68(60,61)67-6 9(62,63)65-17-30-34(56)35 (57)38(66-30)50-19-46-32- 36(43)44-18-45-37(32)50/h 3-13,18-19,25,28-31,33-35 ,38,52-57H,14-17H2,1-2H3, (H,60,61)(H,62,63)(H2,43, 44,45)(H,48,58,59)/t25-,2 8-,29+,30+,31+,33-,34+,35 +,38+,42-/m0/s1; GILKOAUHLVTXHU-DRZNBKSLSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O) n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH ](C[CH](O)N7c2cc1C)c8ccc(cc8)c9ccccc9; C c1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)N C(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O) (O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H]( O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9 ccccc9)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H] (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H] ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1 C)c8ccc(cc8)c9ccccc9; Cc1cc2c(cc1C)N1C(O )CC(c3ccc(cc3)c3ccccc3)C11C(=O)NC(=O)N=C 1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1O C(n2cnc3c(N)ncnc32)C(O)C1O; Cc1cc2c(cc1C )N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(= O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7 N)O)O)O)O)O)c8ccc(cc8)c9ccccc9)O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| 46888 | XB4 | 1 | C19 H19 F N2 O3 | InChI=1S/C19H19FN2O3/c1-4 -25-18-14(8-11(20)9-21-18 )15-13-7-5-6-12(10(2)3)16 (13)22-17(15)19(23)24/h5- 10,22H,4H2,1-3H3,(H,23,24 ); JXCQXSXBRUCDNT-UHFFFAOYSA-N |
CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O) C(C)C; CCOc1ncc(F)cc1c2c([nH]c3c(cccc23) C(C)C)C(O)=O |
3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| 46889 | XB5 CHEMBL5594543 |
1 | C29 H36 N6 O2 | InChI=1S/C29H36N6O2/c1-7- 35-11-10-28(32-35)24-15-2 2(14-23(16-24)25-18-30-34 (6)19-25)21(3)31-29(36)27 -17-26(9-8-20(27)2)37-13- 12-33(4)5/h8-11,14-19,21H ,7,12-13H2,1-6H3,(H,31,36 ); ZOMNORZQANASQP-UHFFFAOYSA-N |
CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc 3C)OCCN(C)C)c4cnn(c4)C; CCn1ccc(n1)c1cc( cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C )ccc1C; CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)N C(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C; CCn 1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC( =O)c4cc(OCCN(C)C)ccc4C; CCn1ccc(n1)c2cc( cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCC N(C)C)ccc4C |
5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide |
| 46890 | XB6 | 2 | C42 H47 N9 O16 P2 | InChI=1S/C42H47N9O16P2/c1 -21-14-26-27(15-22(21)2)5 1(31(54)13-10-23-8-11-25( 12-9-23)24-6-4-3-5-7-24)3 3-39(47-42(59)48-40(33)58 )49(26)16-28(52)34(55)29( 53)17-64-68(60,61)67-69(6 2,63)65-18-30-35(56)36(57 )41(66-30)50-20-46-32-37( 43)44-19-45-38(32)50/h3-9 ,11-12,14-15,19-20,28-30, 34-36,41,52-53,55-57H,10, 13,16-18H2,1-2H3,(H,60,61 )(H,62,63)(H2,43,44,45)(H 2,47,48,58,59)/t28-,29+,3 0+,34-,35+,36+,41+/m0/s1; FIJOLFZARJMJRA-OPYFKSRPSA-N |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@ @H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C @H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)N C(=O)NC3=O)C(=O)CCc7ccc(cc7)c8ccccc8; Cc 1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(= O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C=1 NC(=O)NC(=O)C=1N2C(=O)CCc1ccc(cc1)c1cccc c1; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O) (O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N) O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c 8ccccc8; Cc1cc2N(C[CH](O)[CH](O)[CH](O)C O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH]( O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P]( O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O) [C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6 |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
| 46891 | XB7 CHEMBL296419 DB00637 ZINC000000601274 |
8 | C28 H31 F N4 O | InChI=1S/C28H31FN4O/c1-34 -25-12-8-21(9-13-25)14-17 -32-18-15-24(16-19-32)30- 28-31-26-4-2-3-5-27(26)33 (28)20-22-6-10-23(29)11-7 -22/h2-13,24H,14-20H2,1H3 ,(H,30,31); GXDALQBWZGODGZ-UHFFFAOYSA-N |
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc (F)cc5)cc1; COc1ccc(cc1)CCN2CCC(CC2)Nc3n c4ccccc4n3Cc5ccc(cc5)F; COc1ccc(cc1)CCN2 CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F |
1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine |
| 46892 | XB8 CHEMBL5402537 |
1 | C28 H32 F N O2 | InChI=1S/C28H32FNO2/c1-31 -27-18-7-13-24(28(27)32-2 1-22-10-3-2-4-11-22)20-30 (25-15-8-16-25)19-9-14-23 -12-5-6-17-26(23)29/h2-7, 10-13,17-18,25H,8-9,14-16 ,19-21H2,1H3; KZOIYQAEEQKJSB-UHFFFAOYSA-N |
COc1cccc(c1OCc2ccccc2)CN(CCCc3ccccc3F)C4 CCC4; COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1 OCc4ccccc4 |
~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine |
| 46893 | XB9 | 0 | C6 H13 N2 O7 P | InChI=1S/C6H13N2O7P/c7-6( 10)8-5-1-3(9)4(15-5)2-14- 16(11,12)13/h3-5,9H,1-2H2 ,(H3,7,8,10)(H2,11,12,13) /t3-,4+,5+/m0/s1; HSXUVWHNWPQKRN-VPENINKCSA-N |
C1C(C(OC1NC(=O)N)COP(=O)(O)O)O; C1[C@@H] ([C@H](O[C@H]1NC(=O)N)COP(=O)(O)O)O; NC( =O)N[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; NC(=O)N[C@H]1C[C@H](O)[C@@H](CO[P](O)(O) =O)O1; OC1CC(NC(=O)N)OC1COP(=O)(O)O |
N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine |
| 46894 | XBA CHEMBL5179405 |
4 | C19 H23 F N2 O3 S | InChI=1S/C19H23FN2O3S/c20 -15-7-13(25-9-11-1-2-11)8 -16-18(15)19(24)22-17(21- 16)10-26-14-5-3-12(23)4-6 -14/h7-8,11-12,14,23H,1-6 ,9-10H2,(H,21,22,24)/t12- ,14-; NKZDEFKPZSLQRF-MQMHXKEQSA-N |
c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC 4CC4; C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F )OCC4CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc( OCC4CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H]( CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2 |
7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one |
| 46895 | XBB DB04504 ZINC000022039222 |
0 | C5 H10 N2 | InChI=1S/C5H10N2/c6-5-2-1 -3-7-4-5/h3,5H,1-2,4,6H2/ t5-/m1/s1; SEECZTVWJNGUEJ-RXMQYKEDSA-N |
N1=CCCC(N)C1; C1C[C@H](CN=C1)N; C1CC(CN= C1)N; N[CH]1CCC=NC1; N[C@@H]1CCC=NC1 |
(3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE |
| 46896 | XBC CHEMBL5284570 ZINC000060003953 |
4 | C33 H51 N O8 | InChI=1S/C33H51NO8/c1-7-1 2-26(35)22(4)32(39)34-16- 11-10-14-21(3)31(38)23(5) 29-15-9-8-13-20(2)27(36)1 8-24-17-25(41-6)19-28(37) 30(24)33(40)42-29/h8-11,1 7,19-23,26-27,29,31,35-38 H,7,12-16,18H2,1-6H3,(H,3 4,39)/b9-8-,11-10-/t20-,2 1+,22+,23+,26-,27+,29-,31 +/m0/s1; UXPPKIOUXFFKDI-QGMVIAOPSA-N |
CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C (Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O; CCC[CH ](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH] (C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O )c2C(=O)O1; CCC[C@H](O)[C@@H](C)C(=O)NC\ C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\ C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(= O)O1; CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C @@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H ]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O ; CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1 CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1 |
Cruentaren A; (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide |
| 46897 | XBD CHEMBL4639395 |
2 | C26 H28 F3 N7 O2 | InChI=1S/C26H28F3N7O2/c1- 33-10-12-35(13-11-33)17-8 -9-19(22(14-17)38-3)31-25 -30-15-21-23(32-25)34(2)2 0-7-5-4-6-18(20)24(37)36( 21)16-26(27,28)29/h4-9,14 -15H,10-13,16H2,1-3H3,(H, 30,31,32); OQFCHSFVWSLDAO-UHFFFAOYSA-N |
n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c 5ccccc5C(N4CC(F)(F)F)=O; COc1cc(ccc1Nc2n cc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5C CN(C)CC5; CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc c4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C |
2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46898 | XBE | 2 | C10 H8 O9 S3 | InChI=1S/C10H8O9S3/c11-20 (12,13)7-2-1-6-3-8(21(14, 15)16)5-10(9(6)4-7)22(17, 18)19/h1-5H,(H,11,12,13)( H,14,15,16)(H,17,18,19); FEWNRIKJXAQRJJ-UHFFFAOYSA-N |
O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)= O)[S](O)(=O)=O; c1cc(cc2c1cc(cc2S(=O)(=O )O)S(=O)(=O)O)S(=O)(=O)O |
naphthalene-1,3,7-trisulfonic acid |
| 46899 | XBF | 1 | C16 H25 N O4 | InChI=1S/C16H25NO4/c1-3-4 -5-6-7-8-9-17(2)16(21)12- 10-13(18)15(20)14(19)11-1 2/h10-11,18-20H,3-9H2,1-2 H3; HUVVKGRTMBOPNF-UHFFFAOYSA-N |
CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1; CCCC CCCCN(C)C(=O)c1cc(c(c(c1)O)O)O |
~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide |
| 46900 | XBG ZINC000002540010 |
0 | C8 H13 N O2 | InChI=1S/C8H13NO2/c10-8(1 1)7-4-5-2-1-3-6(5)9-7/h5- 7,9H,1-4H2,(H,10,11)/t5-, 6-,7-/m0/s1; OQHKEWIEKYQINX-ACZMJKKPSA-N |
OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1; C1C[C @H]2C[C@H](N[C@H]2C1)C(=O)O; O=C(O)C1NC2 CCCC2C1; C1CC2CC(NC2C1)C(=O)O; OC(=O)[CH ]1C[CH]2CCC[CH]2N1 |
(2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID |
| 46901 | XBH CHEMBL5612613 |
2 | C19 H16 F3 N3 S | InChI=1S/C19H16F3N3S/c20- 19(21,22)17-9-15(7-8-23-1 7)24-10-16-11-25-18(26-16 )14-5-3-13(4-6-14)12-1-2- 12/h3-9,11-12H,1-2,10H2,( H,23,24); MNFFCZFIFAZOEV-UHFFFAOYSA-N |
c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C 4CC4; FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3) C4CC4)ccn1 |
~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine |
| 46902 | XBI | 2 | C21 H33 N O4 | InChI=1S/C21H33NO4/c1-11- 9-20(3,4)17-8-15(23)12(2) 14(21(17,5)10-11)7-16(24) 13-6-18(25)22-19(13)26/h1 1,13-17,23-24H,2,6-10H2,1 ,3-5H3,(H,22,25,26)/t11-, 13+,14-,15-,16-,17-,21+/m 0/s1; QJMIOMDKNQXZMN-LYGYNGHHSA-N |
C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H ]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C) C)C; CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(= O)NC3=O)O)O)(C)C; C[C@H]1CC(C)(C)[C@@H]2 C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O )NC3=O)[C@@]2(C)C1; C[CH]1CC(C)(C)[CH]2C [CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3= O)[C]2(C)C1 |
(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 46903 | XBJ CHEMBL1236782 ZINC000058638704 |
5 | C23 H27 F N4 O4 | InChI=1S/C23H27FN4O4/c1-2 3(2,30)15-10-25-11-17(15) 27-21-13-8-19(31-3)20(32- 4)9-16(13)26-22(28-21)14- 7-12(24)5-6-18(14)29/h5-9 ,15,17,25,29-30H,10-11H2, 1-4H3,(H,26,27,28)/t15-,1 7-/m1/s1; HZASIAXCPXTISQ-NVXWUHKLSA-N |
COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c 2cc1OC)c4cc(F)ccc4O; CC(C)(C1CNCC1Nc2c3c c(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; Fc4cc (c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc 3n2)c(O)cc4; CC(C)([C@@H]1CNC[C@H]1Nc2c3 cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; COc1 cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC) c4cc(F)ccc4O |
4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL |
| 46904 | XBK ZINC000098209606 |
1 | C33 H47 N O12 | InChI=1S/C33H47NO12/c1-20 -13-9-6-4-3-5-7-11-15-23( 45-32-30(39)28(34)29(38)2 1(2)44-32)17-25-27(31(40) 41)24(36)19-33(42,46-25)1 8-22(35)14-10-8-12-16-26( 37)43-20/h3-12,15-16,20-2 5,27-30,32,35-36,38-39,42 H,13-14,17-19,34H2,1-2H3, (H,40,41)/b4-3+,7-5+,9-6+ ,10-8+,15-11+,16-12+/t20- ,21-,22+,23+,24+,25+,27-, 28+,29-,30+,32+,33-/m1/s1; SQKHCBHOKICFHY-FNNGFRNWSA-N |
CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC =CC(=O)O1)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O )N)O; C[CH]1CC=CC=CC=CC=C[CH](C[CH]2O[C] (O)(C[CH](O)CC=CC=CC(=O)O1)C[CH](O)[CH]2 C(O)=O)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3 O; O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C (N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C 3)C; C[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[ C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C\C=C \C=C\C(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([ C@H]([C@@H]([C@H](O3)C)O)N)O; C[C@@H]1C/ C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)( C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@ H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H ](N)[C@@H]3O |
4,5-DE-EPOXYPIMARICIN |
| 46905 | XBL ZINC000013532900 |
2 | C19 H17 N5 | InChI=1S/C19H17N5/c1-13-2 0-21-18-16-8-4-5-9-17(16) 19(22-24(13)18)23-11-10-1 4-6-2-3-7-15(14)12-23/h2- 9H,10-12H2,1H3; NMJYSGXBNVGFPT-UHFFFAOYSA-N |
n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5; Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25; Cc 1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4 |
6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine |
| 46906 | XBM CHEMBL4757011 |
4 | C20 H23 Cl2 N3 O5 S | InChI=1S/C20H23Cl2N3O5S/c 1-12(2)18(20(27)24-28)23- 19(26)17(8-13-6-4-3-5-7-1 3)25-31(29,30)16-10-14(21 )9-15(22)11-16/h3-7,9-12, 17-18,25,28H,8H2,1-2H3,(H ,23,26)(H,24,27)/t17-,18- /m0/s1; OEORWLJKQWVGLS-ROUUACIJSA-N |
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O )(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO; C(C(NC(C( C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc (cc(c2)Cl)Cl; CC(C)[C@@H](C(=O)NO)NC(=O) [C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl) Cl; CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS( =O)(=O)c2cc(cc(c2)Cl)Cl; CC(C)[CH](NC(=O )[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(C l)c2)C(=O)NO |
N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide |
| 46907 | XBN | 1 | C9 H20 N2 O3 | InChI=1S/C9H20N2O3/c1-2-3 -4-5-6-10-11-8(7-12)9(13) 14/h8,10-12H,2-7H2,1H3,(H ,13,14)/t8-/m0/s1; HIBZWEWQIZJYRX-QMMMGPOBSA-N |
CCCCCCNNC(CO)C(=O)O; CCCCCCNN[C@@H](CO)C (O)=O; CCCCCCNN[C@@H](CO)C(=O)O; CCCCCCN N[CH](CO)C(O)=O |
(2~{S})-2-(2-hexylhydrazinyl)-3-oxidanyl-propanoic acid |
| 46908 | XBO | 0 | Mo7 O24 | InChI=1S/7Mo.24O/q;;;;;;; ;;;;;;;;;;;;;;;;;;;;2*+1; 2*+2; NYHCXVHTJMRCCX-UHFFFAOYSA-N |
O=[Mo]123(=O)O[Mo]4567O[Mo]89(=O)(=O)O[M o]%10%11(=O)(=O)O[Mo](=O)(=O)(O1)([O+]4% 10)[O++]25[Mo]%12(=O)(=O)(O3)O[Mo](=O)(= O)(O8)([O+]6%12)[O++]79%11; O=[Mo]123(=O )O[Mo]45(=O)(=O)[O+2]16[Mo]7(=O)(=O)(O2) O[Mo]89(=O)(=O)[O+]7[Mo]612(O3)[O+]4[Mo] 3(=O)(=O)([O+2]81[Mo](=O)(=O)(O3)(O9)O2) O5 |
HEPTAMOLYBDATE |
| 46909 | XBP | 20 | C5 H12 O11 P2 | InChI=1S/C5H12O11P2/c6-3( 1-15-17(9,10)11)5(8)4(7)2 -16-18(12,13)14/h3,5-6,8H ,1-2H2,(H2,9,10,11)(H2,12 ,13,14)/t3-,5+/m1/s1; YAHZABJORDUQGO-WUJLRWPWSA-N |
O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O) (O)=O; O=P(O)(O)OCC(=O)C(O)C(O)COP(=O)(O )O; C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O) O; O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[ P](O)(O)=O; C([C@H]([C@@H](C(=O)COP(=O)( O)O)O)O)OP(=O)(O)O |
XYLULOSE-1,5-BISPHOSPHATE |
| 46910 | XBQ CHEMBL4471665 |
12 | C29 H33 N5 O6 S | InChI=1S/C29H33N5O6S/c1-3 2(23-10-12-24(40-2)13-11- 23)29(37)26(18-21-6-4-3-5 -7-21)31-27(35)19-33-16-1 7-34(20-28(33)36)41(38,39 )25-14-8-22(30)9-15-25/h3 -15,26H,16-20,30H2,1-2H3, (H,31,35)/t26-/m0/s1; REXBCEZWZOLFMN-SANMLTNESA-N |
CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2ccccc2)NC( =O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; CO c1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O )CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4; CN (c1ccc(cc1)OC)C(=O)C(Cc2ccccc2)NC(=O)CN3 CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; COc1ccc( cc1)N(C)C(=O)[CH](Cc2ccccc2)NC(=O)CN3CCN (CC3=O)[S](=O)(=O)c4ccc(N)cc4; O=S(=O)(c 1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2ccccc2) C(=O)N(C)c2ccc(OC)cc2)CC1 |
Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide |
| 46911 | XBR ZINC000263620721 |
2 | C20 H19 Cl N2 O2 | InChI=1S/C20H19ClN2O2/c21 -14-7-5-13(6-8-14)20-19-1 6(9-11-23(20)12-10-18(24) 25)15-3-1-2-4-17(15)22-19 /h1-8,20,22H,9-12H2,(H,24 ,25)/t20-/m1/s1; LVUWGHOKMIGPFO-HXUWFJFHSA-N |
c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O) O)c4ccc(cc4)Cl; OC(=O)CCN1CCc2c([nH]c3cc ccc23)[CH]1c4ccc(Cl)cc4; c1ccc2c(c1)c3c( [nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl; OC( =O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(C l)cc4 |
3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid |
| 46912 | XBS CHEMBL4082603 |
2 | C15 H13 B O4 | InChI=1S/C15H13BO4/c17-15 (18)13-3-1-2-12(10-13)5-4 -11-6-8-14(9-7-11)16(19)2 0/h1-10,19-20H,(H,17,18)/ b5-4+; YDRUKHFGOZJRHC-SNAWJCMRSA-N |
OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1; B( c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O; OB (O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1; c2c(cc (\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O; B(c1cc c(cc1)C=Cc2cccc(c2)C(=O)O)(O)O |
3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid |
| 46913 | XBT ZINC000005922096 |
1 | C7 H13 N S | InChI=1S/C7H13NS/c1-3-6(2 )7-8-4-5-9-7/h6H,3-5H2,1- 2H3/t6-/m1/s1; SAWWKXMIPYUIBW-ZCFIWIBFSA-N |
CC[C@@H](C)C1=NCCS1; CC[CH](C)C1=NCCS1; CCC(C)C1=NCCS1 |
2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole; 2-sec-butyl-4,5-dihydrothiazole |
| 46914 | XBU CHEMBL3753562 ZINC000031158121 |
3 | C19 H16 O7 | InChI=1S/C19H16O7/c1-25-1 8(24)19(10-11-2-6-13(20)7 -3-11)15(16(22)17(23)26-1 9)12-4-8-14(21)9-5-12/h2- 9,20-22H,10H2,1H3/t19-/m1 /s1; AEKPZNDJHWFONI-LJQANCHMSA-N |
COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3cc c(O)cc3)O; COC(=O)C1(C(=C(C(=O)O1)O)c2cc c(cc2)O)Cc3ccc(cc3)O; COC(=O)[C@]1(Cc2cc c(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O; COC(=O )[C@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc (cc3)O |
methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate |
| 46915 | XBV CHEMBL1221913 ZINC000014210921 |
1 | C24 H21 Cl F3 N5 O3 | InChI=1S/C24H21ClF3N5O3/c 25-14-4-7-21(29-10-14)31- 24(36)17-12-32(13-20(27)2 8)11-16(17)23(35)30-19-6- 5-15(9-18(19)26)33-8-2-1- 3-22(33)34/h1-10,16-17,20 H,11-13H2,(H,30,35)(H,29, 31,36)/t16-,17-/m0/s1; DVMCMTVFXINJGW-IRXDYDNUSA-N |
FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F )C(C(=O)Nc3ncc(Cl)cc3)C4; FC(F)CN1C[C@@H ]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O )C(=O)Nc4ccc(Cl)cn4; c1cc(c(cc1N2C=CC=CC 2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4 ccc(cn4)Cl)CC(F)F; FC(F)CN1C[CH]([CH](C1 )C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4c cc(Cl)cn4; c1cc(c(cc1N2C=CC=CC2=O)F)NC(= O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F |
(3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} |
| 46916 | XBW ZINC000000054767 |
2 | C13 H12 N2 O | InChI=1S/C13H12N2O/c16-13 (12-8-4-5-9-14-12)15-10-1 1-6-2-1-3-7-11/h1-9H,10H2 ,(H,15,16); NNIFYECULHSHBH-UHFFFAOYSA-N |
c1ccc(cc1)CNC(=O)c2ccccn2; O=C(NCc1ccccc 1)c2ccccn2 |
~{N}-(phenylmethyl)pyridine-2-carboxamide |
| 46917 | XBX | 2 | C50 H89 N O16 | InChI=1S/C50H89NO16/c1-6- 8-10-11-12-13-14-15-16-17 -18-19-20-26-43(55)51-36( 5)41(54)33-40(53)25-22-21 -24-39(52)27-34(3)28-42(6 6-46(60)31-37(49(62)63)29 -44(56)57)48(35(4)23-9-7- 2)67-47(61)32-38(50(64)65 )30-45(58)59/h34-42,48,52 -54H,6-33H2,1-5H3,(H,51,5 5)(H,56,57)(H,58,59)(H,62 ,63)(H,64,65); JETFIMCRGHHXJM-UHFFFAOYSA-N |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](C[C@ @H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@H]([C @H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(=O)O) OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O; CCCC CCCCCCCCCCCC(=O)NC(C)C(CC(CCCCC(CC(C)CC( C(C(C)CCCC)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O )CC(CC(=O)O)C(=O)O)O)O)O; CCCCCCCCCCCCCC CC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O) C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O )[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C) CCCC; CCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@H] (O)C[C@H](O)CCCC[C@H](O)C[C@@H](C)C[C@H] (OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](OC( =O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C)CCCC |
(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid |
| 46918 | XBY | 1 | C20 H20 F3 N3 O2 | InChI=1S/C20H20F3N3O2/c1- 11-8-17(26-28-11)13(3)25- 19(27)18-12(2)15(10-24-18 )9-14-4-6-16(7-5-14)20(21 ,22)23/h4-8,10,13,24H,9H2 ,1-3H3,(H,25,27)/t13-/m1/ s1; GROSLFWKUCPUQW-CYBMUJFWSA-N |
C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F )F)c1C)c3cc(C)on3; Cc1cc(no1)C(C)NC(=O)c 2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C; C[CH] (NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C) c3cc(C)on3; c3cc(Cc2c(c(C(NC(c1cc(C)on1) C)=O)nc2)C)ccc3C(F)(F)F; Cc1cc(no1)[C@@H ](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F )F)C |
3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide |
| 46919 | XBZ CHEMBL1797280 ZINC000001692473 |
2 | C9 H12 | InChI=1S/C9H12/c1-7-4-5-8 (2)9(3)6-7/h4-6H,1-3H3; GWHJZXXIDMPWGX-UHFFFAOYSA-N |
Cc1ccc(c(c1)C)C; Cc1ccc(C)c(C)c1; c1c(cc c(c1C)C)C |
1,2,4-trimethylbenzene |
| 46920 | XC | 0 | C9 H16 N3 O7 P | InChI=1S/C9H16N3O7P/c10-7 -1-2-12(9(14)11-7)8-3-5(1 3)6(19-8)4-18-20(15,16)17 /h5-6,8,13H,1-4H2,(H2,10, 11,14)(H2,15,16,17)/t5-,6 -,8-/m1/s1; RARHVLRQJXIMCB-ATRFCDNQSA-N |
NC1=NC(=O)N(CC1)[C@H]2C[C@@H](O)[C@@H](C O[P](O)(O)=O)O2; C1CN(C(=O)N=C1N)[C@H]2C [C@H]([C@H](O2)COP(=O)(O)O)O; NC1=NC(=O) N(CC1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 ; C1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O) O |
[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| 46921 | XC0 ZINC000001570971 |
0 | C8 H17 N O2 | InChI=1S/C8H17NO2/c1-2-3- 4-5-6-7(9)8(10)11/h7H,2-6 ,9H2,1H3,(H,10,11)/t7-/m0 /s1; AKVBCGQVQXPRLD-ZETCQYMHSA-N |
CCCCCCC(C(=O)O)N; CCCCCC[CH](N)C(O)=O; N C(CCCCCC)C(=O)O; CCCCCC[C@H](N)C(O)=O; C CCCCC[C@@H](C(=O)O)N |
(2S)-2-aminooctanoic acid |
| 46922 | XC1 CHEMBL4757181 |
1 | C17 H25 Cl2 N3 O5 S | InChI=1S/C17H25Cl2N3O5S/c 1-4-6-14(16(23)21-25)20-1 7(24)15(10(3)5-2)22-28(26 ,27)13-8-11(18)7-12(19)9- 13/h7-10,14-15,22,25H,4-6 H2,1-3H3,(H,20,24)(H,21,2 3)/t10-,14-,15-/m0/s1; VNYSFABAYGTWDO-LKTVYLICSA-N |
CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)C C)NS(=O)(=O)c1cc(cc(c1)Cl)Cl; CCC[C@H](N C(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1 )[C@@H](C)CC)C(=O)NO; CCC[CH](NC(=O)[CH] (N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC) C(=O)NO; C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)N S(c1cc(cc(c1)Cl)Cl)(=O)=O; CCCC(C(=O)NO) NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)C l |
N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide |
| 46923 | XC2 ZINC000009132740 |
2 | C27 H28 N2 O4 S | InChI=1S/C27H28N2O4S/c30- 25-22(15-28-10-12-33-13-1 1-28)21(14-19-6-3-5-17-4- 1-2-7-20(17)19)24(18-8-9- 18)26-29(25)23(16-34-26)2 7(31)32/h1-7,18,23H,8-16H 2,(H,31,32)/t23-/m0/s1; QFNHKTSOHATKEL-QHCPKHFHSA-N |
c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4 =C3C5CC5)C(=O)O)CN6CCOCC6; O=C2C(=C(C(=C 1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN 6CCOCC6; c1ccc2c(c1)cccc2CC3=C(C(=O)N4C( CSC4=C3C5CC5)C(=O)O)CN6CCOCC6; OC(=O)[CH ]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)C c5cccc6ccccc56; OC(=O)[C@@H]1CSC2=C(C3CC 3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc5 6 |
(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID |
| 46924 | XC3 | 2 | C11 H21 B N3 O6 | InChI=1S/C11H21BN3O6/c1-7 (13)9(16)15-5-8(3-2-4-12( 19,20)21)11(14,6-15)10(17 )18/h2,4,7-8,19-21H,3,5-6 ,13-14H2,1H3,(H,17,18)/q+ 1/b4-2+/t7-,8-,11-/m0/s1; JFMLTOXMMAUHPB-JXWNCEHVSA-N |
[B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O )(O)O; C[CH](N)C(=O)N1C[CH](CC=C[B+](O)( O)O)[C](N)(C1)C(O)=O; [B+](/C=C/C[C@H]1C N(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O ; C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O )O)[C@@](N)(C1)C(O)=O |
[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium |
| 46925 | XC4 CHEMBL497141 ZINC000049888654 |
1 | C15 H10 N4 O2 | InChI=1S/C15H10N4O2/c20-1 5(11-5-6-12-10(9-11)7-8-1 6-12)21-19-14-4-2-1-3-13( 14)17-18-19/h1-9,16H; YPFWNRLSYPAVJB-UHFFFAOYSA-N |
c1ccc2c(c1)nnn2OC(=O)c3ccc4c(c3)cc[nH]4; O=C(On1nnc2ccccc12)c3ccc4[nH]ccc4c3; c2 cc1nccc1cc2C(=O)On3c4c(nn3)cccc4 |
1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole |
| 46926 | XC5 CHEMBL1162298 ZINC000040955104 |
7 | C10 H18 N3 O12 P3 | InChI=1S/C10H18N3O12P3/c1 1-8-1-2-13(10(15)12-8)9-3 -6(14)7(24-9)4-23-26(16,1 7)5-27(18,19)25-28(20,21) 22/h1-2,6-7,9,14H,3-5H2,( H,16,17)(H,18,19)(H2,11,1 2,15)(H2,20,21,22)/t6-,7+ ,9+/m0/s1; YSCOIIOUWFAHFY-LKEWCRSYSA-N |
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)( O)OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2 C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P] (O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=C C(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O )O; P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(C C(N1C=CC(=NC1=O)N)O2)O; NC1=NC(=O)N(C=C1 )[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P]( O)(=O)O[P](O)(O)=O)O2 |
2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine |
| 46927 | XC6 | 1 | C20 H19 F N2 O6 S | InChI=1S/C20H19FN2O6S/c1- 10(29-11(2)24)14-4-3-5-15 -17(19(20(25)26)23-18(14) 15)12-6-7-13(16(21)8-12)9 -30(22,27)28/h3-8,10,23H, 9H2,1-2H3,(H,25,26)(H2,22 ,27,28)/t10-/m0/s1; HNIPLDLCNCGOBM-JTQLQIEISA-N |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS (=O)(=O)N)C(=O)O)OC(=O)C; CC(c1cccc2c1[n H]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC (=O)C; C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O )=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3; C[CH]( OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[ S](N)(=O)=O)c(F)c3 |
7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 46928 | XC7 | 2 | C19 H19 F3 N6 O | InChI=1S/C19H19F3N6O/c1-1 0-13(8-24-15(10)17(29)27- 11(2)16-25-9-26-28-16)18( 5-6-18)12-3-4-14(23-7-12) 19(20,21)22/h3-4,7-9,11,2 4H,5-6H2,1-2H3,(H,27,29)( H,25,26,28)/t11-/m1/s1; JUBPRXDFKLPILK-LLVKDONJSA-N |
Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3) c4ccc(nc4)C(F)(F)F; C[CH](NC(=O)c1[nH]cc (c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn 4; Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2) C3(CC3)c4ccc(nc4)C(F)(F)F; c1nc(C(F)(F)F )ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C; C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc (nc3)C(F)(F)F)c4n[nH]cn4 |
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| 46929 | XC8 CHEMBL5595953 |
2 | C21 H21 F4 N O6 | InChI=1S/C21H21F4NO6/c1-1 0(28)26-17-19(30)18(29)15 (9-27)32-20(17)31-14-4-2- 3-13(21(23,24)25)16(14)11 -5-7-12(22)8-6-11/h2-8,15 ,17-20,27,29-30H,9H2,1H3, (H,26,28)/t15-,17-,18+,19 -,20-/m1/s1; HRLDWJXNEKTIOQ-XIKSMUEASA-N |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O c2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O; CC (=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc 2cccc(c2c3ccc(F)cc3)C(F)(F)F; CC(=O)N[C@ @H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O c2cccc(c2c3ccc(F)cc3)C(F)(F)F; FC(F)(F)c 1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc (F)cc1; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc c(cc3)F)C(F)(F)F)CO)O)O |
4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside |
| 46930 | XC9 CHEMBL790 DB00878 ZINC000014768621 |
3 | C22 H30 Cl2 N10 | InChI=1S/C22H30Cl2N10/c23 -15-5-9-17(10-6-15)31-21( 27)33-19(25)29-13-3-1-2-4 -14-30-20(26)34-22(28)32- 18-11-7-16(24)8-12-18/h5- 12H,1-4,13-14H2,(H5,25,27 ,29,31,33)(H5,26,28,30,32 ,34); GHXZTYHSJHQHIJ-UHFFFAOYSA-N |
[H]/N=C(\NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)C l)/N/C(=N\[H])/Nc2ccc(cc2)Cl; c1cc(ccc1N C(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2 )Cl)Cl; Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N )NC(=N)Nc2ccc(Cl)cc2)cc1 |
1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine |
| 46931 | XCA ZINC000118913120 |
1 | C27 H42 O3 | InChI=1S/C27H42O3/c1-17(6 -5-7-18(2)25(29)30)22-10- 11-23-21-9-8-19-16-20(28) 12-14-26(19,3)24(21)13-15 -27(22,23)4/h8,16-18,21-2 4,28H,5-7,9-15H2,1-4H3,(H ,29,30)/t17-,18+,21+,22-, 23+,24+,26+,27-/m1/s1; NIQOQQMAUFLELB-KMPPVSSLSA-N |
C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[ C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]1 2C; O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1 )C=C(O)CC2)C)CCC34C; CC(CCCC(C)C(=O)O)C1 CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C; C[C@ H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@ ]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C )C; C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[ CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C |
(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid; (25S)-cholestenoic acid |
| 46932 | XCB | 1 | C27 H25 Cl N2 O6 S | InChI=1S/C27H25ClN2O6S/c1 -15(36-27(33)17-8-6-16(13 -29)7-9-17)20-4-3-5-21-23 (25(26(31)32)30-24(20)21) 18-10-11-19(22(28)12-18)1 4-37(2,34)35/h3-12,15,30H ,13-14,29H2,1-2H3,(H,31,3 2)/t15-/m0/s1; XWLZXMNTBNSDQV-HNNXBMFYSA-N |
C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c (C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS (=O)(=O)C)C(=O)O)OC(=O)c4ccc(cc4)CN; CC( c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O )C)C(=O)O)OC(=O)c4ccc(cc4)CN; C[CH](OC(= O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c 4ccc(C[S](C)(=O)=O)c(Cl)c4 |
7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 46933 | XCC | 68 | Fe4 Ni S4 | InChI=1S/4Fe.Ni.4S; QGLWBXDZIHZONR-UHFFFAOYSA-N |
[Fe]S[Fe]S[Fe]S[Fe]S[Ni]; S1[Fe]2[S]([Fe ]3[S]2[Fe]1[S]3[Ni])[Fe]; S1[Fe]2[S@@]([ Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe] |
FE(4)-NI(1)-S(4) CLUSTER; C CLUSTER |
| 46934 | XCD | 4 | C21 H19 F3 N4 O2 | InChI=1S/C21H19F3N4O2/c1- 10-6-17(28-30-10)12(3)27- 20(29)19-11(2)15(8-26-19) 16-9-25-18-7-13(21(22,23) 24)4-5-14(16)18/h4-9,12,2 5-26H,1-3H3,(H,27,29)/t12 -/m1/s1; KJKYDILZECXCBA-GFCCVEGCSA-N |
C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc 23)C(F)(F)F)c4cc(C)on4; Cc1cc(no1)C(C)NC (=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)( F)F)C; Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[ nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C; C[C@@ H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23) C(F)(F)F)c4cc(C)on4; Cc4cc(C(NC(c3c(c(c1 c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4 |
3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide |
| 46935 | XCE CHEMBL5542516 |
6 | C23 H22 Cl2 N6 O2 | InChI=1S/C23H22Cl2N6O2/c1 -14(19-13-31-11-5-10-26-2 3(31)30-19)27-21(32)17(9- 8-15-6-3-2-4-7-15)29-22(3 3)18-12-16(24)20(25)28-18 /h2-7,10-14,17,28H,8-9H2, 1H3,(H,27,32)(H,29,33)/t1 4-,17-/m0/s1; POPZNPXIRUPCOF-YOEHRIQHSA-N |
CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(= O)c4cc(c([nH]4)Cl)Cl; C[C@H](NC(=O)[C@H] (CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3c n4cccnc4n3; Clc1cc([NH]c1Cl)C(=O)NC(CCc1 ccccc1)C(=O)NC(C)c1cn2cccnc2n1; C[C@@H]( c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC( =O)c4cc(c([nH]4)Cl)Cl; C[CH](NC(=O)[CH]( CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn 4cccnc4n3 |
~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide |
| 46936 | XCF CHEMBL1236788 DB08741 ZINC000003612862 |
5 | C19 H22 N4 O3 | InChI=1S/C19H22N4O3/c1-24 -15-8-11(7-12-9-22-19(21) 23-18(12)20)13-5-6-14(10- 3-4-10)26-16(13)17(15)25- 2/h5-6,8-10,14H,3-4,7H2,1 -2H3,(H4,20,21,22,23)/t14 -/m0/s1; HWJPWWYTGBZDEG-AWEZNQCLSA-N |
COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C 4CC4; COc1cc(Cc2cnc(N)nc2N)c3C=C[C@H](Oc 3c1OC)C4CC4; n1cc(c(nc1N)N)Cc3cc(OC)c(OC )c2OC(C=Cc23)C4CC4; COc1cc(c2c(c1OC)OC(C =C2)C3CC3)Cc4cnc(nc4N)N; COc1cc(c2c(c1OC )O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine |
| 46937 | XCG CHEMBL151697 ZINC000000017887 |
10 | C11 H8 N2 O | InChI=1S/C11H8N2O/c1-2-4- 9-8(3-1)7-10(14-9)11-12-5 -6-13-11/h1-7H,(H,12,13); VBFQIUOSXHUWCT-UHFFFAOYSA-N |
n1ccnc1c3oc2ccccc2c3; c1ccc2c(c1)cc(o2)c 3[nH]ccn3; [nH]1ccnc1c2oc3ccccc3c2 |
2-(2-BENZOFURANYL)-2-IMIDAZOLINE |
| 46938 | XCH CHEMBL1526649 ZINC000004148260 |
2 | C11 H14 Cl N O3 | InChI=1S/C11H14ClNO3/c1-8 -7-9(12)4-5-10(8)16-6-2-3 -11(14)13-15/h4-5,7,15H,2 -3,6H2,1H3,(H,13,14); JHSXDAWGLCZYSM-UHFFFAOYSA-N |
Cc1cc(Cl)ccc1OCCCC(=O)NO; Cc1cc(ccc1OCCC C(=O)NO)Cl; Clc1ccc(c(c1)C)OCCCC(NO)=O |
Droxinostat; 4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide |
| 46939 | XCI | 0 | C10 H15 N2 O6 P Se | InChI=1S/C10H15N2O6PSe/c1 -5-3-12(10(15)11-9(5)14)8 -2-6(13)7(18-8)4-20-19(16 )17/h3,6-8,13,16-17H,2,4H 2,1H3,(H,11,14,15)/t6-,7+ ,8+/m0/s1; HCHHJSSYSFJUHX-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)C[Se]P(O)O)O ; CC1=CN([C@H]2C[C@H](O)[C@@H](C[Se]P(O) O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H] 2C[C@@H]([C@H](O2)C[Se]P(O)O)O; CC1=CN([ CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1= O |
[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid |
| 46940 | XCJ ZINC000036708379 |
4 | C17 H14 N4 O3 S3 | InChI=1S/C17H14N4O3S3/c1- 27(23,24)12-4-5-13-14(9-1 2)26-16(19-13)20-15(22)8- 11-10-25-17(18-11)21-6-2- 3-7-21/h2-7,9-10H,8H2,1H3 ,(H,19,20,22); KRKFVNMZGZWPHC-UHFFFAOYSA-N |
CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc( n3)n4cccc4; CS(c1ccc2c(c1)sc(n2)NC(Cc3cs c(n3)n4cccc4)=O)(=O)=O; C[S](=O)(=O)c1cc c2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1 |
N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide |
| 46941 | XCK | 2 | C24 H36 N4 O4 S | InChI=1S/C24H36N4O4S/c1-1 6(2)12-20(22(30)27-18(14- 25)13-17-10-11-26-21(17)2 9)28-23(31)32-15-24(3,4)3 3-19-8-6-5-7-9-19/h5-9,14 ,16-18,20,25H,10-13,15H2, 1-4H3,(H,26,29)(H,27,30)( H,28,31)/b25-14-/t17-,18- ,20-/m0/s1; ZIDTZUSIKUZLIR-WNPRXXRGSA-N |
[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H ](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C) CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1C CNC1=O)C=N; CC(C)C[C@H](NC(=O)OCC(C)(C)S c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C= N; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O) OCC(C)(C)Sc2ccccc2; CC(C)C[CH](NC(=O)OCC (C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O )C=N |
N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide |
| 46942 | XCL ZINC000058638775 |
0 | C11 H16 N3 O6 P | InChI=1S/C11H16N3O6P/c12- 10-3-4-14(11(16)13-10)8-2 -1-7(9(15)5-8)6-20-21(17, 18)19/h1-4,7-9,15H,5-6H2, (H2,12,13,16)(H2,17,18,19 )/t7-,8-,9+/m0/s1; FKEUOBXNNLEVNG-XHNCKOQMSA-N |
C1[C@H](C=C[C@H]([C@@H]1O)COP(=O)(O)O)N2 C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[C H](O)[CH](CO[P](O)(O)=O)C=C2; NC1=NC(=O) N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O )=O)C=C2; C1C(C=CC(C1O)COP(=O)(O)O)N2C=C C(=NC2=O)N; O=C1N=C(C=CN1C2C=CC(COP(=O)( O)O)C(O)C2)N |
[(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| 46943 | XCM | 2 | C21 H22 F3 N5 O | InChI=1S/C21H22F3N5O/c1-1 1-8-16(29-28-11)13(3)27-1 9(30)18-12(2)15(10-26-18) 20(6-7-20)14-4-5-17(25-9- 14)21(22,23)24/h4-5,8-10, 13,26H,6-7H2,1-3H3,(H,27, 30)(H,28,29)/t13-/m1/s1; YRNNMQCLHYNIHR-CYBMUJFWSA-N |
C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc 3)C(F)(F)F)c4cc(C)[nH]n4; C[C@@H](NC(=O) c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c 4cc(C)[nH]n4; Cc1cc(n[nH]1)C(C)NC(=O)c2c (c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C; C c1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2) C3(CC3)c4ccc(nc4)C(F)(F)F)C; Cc4nnc(C(C) NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C )=O)c4 |
3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| 46944 | XCN | 0 | C4 H6 N2 O2 S | InChI=1S/C4H6N2O2S/c5-2-9 -1-3(6)4(7)8/h3H,1,6H2,(H ,7,8)/t3-/m0/s1; SZWQJLWRBFBNHI-VKHMYHEASA-N |
C(C(C(=O)O)N)SC#N; C([C@@H](C(=O)O)N)SC# N; N[C@@H](CSC#N)C(O)=O; N[CH](CSC#N)C(O )=O; O=C(O)C(N)CSC#N |
S-cyano-L-cysteine |
| 46945 | XCO | 4 | Co O39 Si W11 | InChI=1S/Co.O4Si.H2O.34O. 11W/c;1-5(2,3)4;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;/h;;1H2;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;/q;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;+1/p-1; AGTAPVYOSBZRQH-UHFFFAOYSA-M |
O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11( =O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O 8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[ W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W] (=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O] 479)([O]%20%21%23)[O]%10%13[W](=O)(O%11) (O%22)(O%24)O%14; O.O=[W]1234O[Co]567O[W ]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(= O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[ W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%2 3%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12) [O]%16%18[Si]([O]479)([O]%20%21%23)[O]%1 0%13[W](=O)(O%11)(O%22)(O%24)O%14; O=[W] 1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O )(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O [W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[ W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(= O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O 7)(O4)(O5)[O]; O=[W]1234O[Co]567O18[Si@] 91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O 6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[ W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W ]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(= O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O] |
Co-substituted beta-Keggin |
| 46946 | XCP ZINC000001558055 |
0 | C6 H11 N O2 | InChI=1S/C6H11NO2/c7-5-3- 1-2-4(5)6(8)9/h4-5H,1-3,7 H2,(H,8,9)/t4-,5-/m0/s1; JWYOAMOZLZXDER-WHFBIAKZSA-N |
N[C@H]1CCC[C@@H]1C(O)=O; O=C(O)C1CCCC1N; N[CH]1CCC[CH]1C(O)=O; C1C[C@@H]([C@H](C 1)N)C(=O)O; C1CC(C(C1)N)C(=O)O |
(1S,2S)-2-aminocyclopentanecarboxylic acid |
| 46947 | XCQ | 1 | C23 H25 Cl N2 O6 S | InChI=1S/C23H25ClN2O6S/c1 -13(32-19(27)7-4-10-25)16 -5-3-6-17-20(22(23(28)29) 26-21(16)17)14-8-9-15(18( 24)11-14)12-33(2,30)31/h3 ,5-6,8-9,11,13,26H,4,7,10 ,12,25H2,1-2H3,(H,28,29)/ t13-/m0/s1; QNIDRAFJPWMZBO-ZDUSSCGKSA-N |
C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c 2c3ccc(C[S](C)(=O)=O)c(Cl)c3; CC(c1cccc2 c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O )O)OC(=O)CCCN; C[C@@H](c1cccc2c1[nH]c(c2 c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)C CCN; C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C( O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3 |
7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| 46948 | XCR ZINC000058638846 |
0 | C11 H16 N3 O6 P | InChI=1S/C11H16N3O6P/c12- 10-3-4-14(11(16)13-10)8-2 -1-7(9(15)5-8)6-20-21(17, 18)19/h1-4,7-9,15H,5-6H2, (H2,12,13,16)(H2,17,18,19 )/t7-,8-,9+/m1/s1; FKEUOBXNNLEVNG-HLTSFMKQSA-N |
C1[C@@H](C=C[C@@H]([C@H]1O)COP(=O)(O)O)N 2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[ CH](O)[CH](CO[P](O)(O)=O)C=C2; C1C(C=CC( C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC( =O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O) (O)=O)C=C2 |
[(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| 46949 | XCS ZINC000058639167 |
0 | C14 H18 N3 O7 P | InChI=1S/C14H18N3O7P/c1-6 -2-7(12-8(3-6)13(15)17-14 (19)16-12)10-4-9(18)11(24 -10)5-23-25(20,21)22/h2-3 ,9-11,18H,4-5H2,1H3,(H2,2 0,21,22)(H3,15,16,17,19)/ t9-,10+,11+/m0/s1; LWUTWCSYDSLCGB-HBNTYKKESA-N |
Cc1cc(c2c(c1)C(=NC(=O)N2)N)C3CC(C(O3)COP (=O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P ](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1; O=C2N=C (N)c1cc(cc(c1N2)C3OC(COP(=O)(O)O)C(O)C3) C; Cc1cc(c2c(c1)C(=NC(=O)N2)N)[C@H]3C[C@ @H]([C@H](O3)COP(=O)(O)O)O; Cc1cc([C@H]2 C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O )N=C(N)c3c1 |
(1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL |
| 46950 | XCT ZINC000058638847 |
0 | C10 H16 N3 O7 P | InChI=1S/C10H16N3O7P/c11- 8-3-4-13(10(15)12-8)9-2-1 -6(14)7(20-9)5-19-21(16,1 7)18/h3-4,6-7,9,14H,1-2,5 H2,(H2,11,12,15)(H2,16,17 ,18)/t6-,7+,9+/m0/s1; ZOFWVGAMLXMFAU-LKEWCRSYSA-N |
C1CC(OC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](O)[CH](CO[ P](O)(O)=O)O2; O=C1N=C(N)C=CN1C2OC(C(O)C C2)COP(=O)(O)O; C1C[C@@H](O[C@@H]([C@H]1 O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(=O )N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)( O)=O)O2 |
4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE; 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE |
| 46951 | XCU | 1 | Cu O39 P W11 | InChI=1S/Cu.O4P.35O.11W/c ;1-5(2,3)4;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;; VTFKPIUMCMADIJ-UHFFFAOYSA-N |
O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%1 0[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W] 9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O 3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O% 12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O 7; O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]9 1=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6) O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8 (=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102( =O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2 )(O8)O7; O=[W]123O[Cu]45O[W]67(=O)O[W]89 (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14( =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W ]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16 )[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)( O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O 3)O%14; O=[W]123O[Cu@]45O[W]67(=O)O[W]89 (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14( =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W ]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%1 6)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O) (O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13) O3)O%14 |
Cu-substituted alpha-Keggin |
| 46952 | XCV | 2 | C21 H19 F3 N6 O | InChI=1S/C21H19F3N6O/c1-1 1-15(20(5-6-20)13-3-4-17( 26-9-13)21(22,23)24)10-27 -18(11)19(31)28-12(2)16-7 -14(8-25)29-30-16/h3-4,7, 9-10,12,27H,5-6H2,1-2H3,( H,28,31)(H,29,30)/t12-/m1 /s1; POQZTSJDTKESSW-GFCCVEGCSA-N |
C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc( nc3)C(F)(F)F)c4cc([nH]n4)C#N; C[CH](NC(= O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F )c4cc([nH]n4)C#N; Cc1c(c[nH]c1C(=O)N[C@H ](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F )(F)F; c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc (cc3)C(F)(F)F)CC4)C)=O)C)C#N; Cc1c(c[nH] c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc (nc4)C(F)(F)F |
N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| 46953 | XCW CHEMBL5542301 |
1 | C23 H26 Cl2 N4 O4 | InChI=1S/C23H26Cl2N4O4/c1 -29-17-9-5-6-10-18(17)33- 12-16(23(29)32)27-22(31)1 9(13-7-3-2-4-8-13)28-21(3 0)15-11-14(24)20(25)26-15 /h5-6,9-11,13,16,19,26H,2 -4,7-8,12H2,1H3,(H,27,31) (H,28,30)/t16-,19-/m0/s1; KNGGBVKZAMTVPS-LPHOPBHVSA-N |
CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC( =O)c4cc(c([nH]4)Cl)Cl; Clc1cc([NH]c1Cl)C (=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1 =O; CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH]( NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1C( =O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O) c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1c2ccccc2 OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O )c4cc(c([nH]4)Cl)Cl |
4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide |
| 46954 | XCX CHEMBL477312 ZINC000044431001 |
1 | C26 H34 N2 O4 | InChI=1S/C26H34N2O4/c1-4- 5-6-7-10-18-28(25-27-22-1 1-8-9-12-23(22)31-25)19-1 7-20-13-15-21(16-14-20)32 -26(2,3)24(29)30/h8-9,11- 16H,4-7,10,17-19H2,1-3H3, (H,29,30); MMVUCPZZXMPIPE-UHFFFAOYSA-N |
O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCC CCCC)(C)C; CCCCCCCN(CCc1ccc(cc1)OC(C)(C) C(=O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O C(C)(C)C(O)=O)cc1)c2oc3ccccc3n2 |
2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid |
| 46955 | XCY ZINC000058655553 |
0 | C17 H23 N4 O7 P | InChI=1S/C17H23N4O7P/c18- 8-11-1-3-12(4-2-11)9-19-1 5-5-6-21(17(23)20-15)16-7 -13(22)14(28-16)10-27-29( 24,25)26/h1-6,13-14,16,22 H,7-10,18H2,(H,19,20,23)( H2,24,25,26)/t13-,14+,16+ /m0/s1; ATPQGDDDWMERDD-SQWLQELKSA-N |
NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O )[C@@H](CO[P](O)(O)=O)O3)cc1; c1cc(ccc1C N)CNC2=NC(=O)N(C=C2)C3CC(C(O3)COP(=O)(O) O)O; c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)[C@H] 3C[C@@H]([C@H](O3)COP(=O)(O)O)O; NCc1ccc (CNC2=NC(=O)N(C=C2)[CH]3C[CH](O)[CH](CO[ P](O)(O)=O)O3)cc1; O=C2N=C(NCc1ccc(cc1)C N)C=CN2C3OC(C(O)C3)COP(=O)(O)O |
{5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE |
| 46956 | XCZ ZINC000039053917 |
2 | C5 H7 N3 O2 S | InChI=1S/C5H7N3O2S/c1-4-2 -3-7-5(8-4)11(6,9)10/h2-3 H,1H3,(H2,6,9,10); WXLNVTKRXIXEJI-UHFFFAOYSA-N |
Cc1ccnc(n1)[S](N)(=O)=O; Cc1ccnc(n1)S(=O )(=O)N |
1.7.6 4-methylpyrimidine-2-sulfonamide |
| 46957 | XD1 ZINC000103561120 |
1 | C8 H14 N2 O3 S | InChI=1S/C8H14N2O3S/c1-8( 2)5(7(12)13)10-6(14-8)4(9 )3-11/h3-6,10H,9H2,1-2H3, (H,12,13)/t4-,5+,6-/m1/s1; SVTWYXMNISTMAS-NGJCXOISSA-N |
CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O )C; O=C(O)C1NC(SC1(C)C)C(N)C=O; CC1(C(NC (S1)C(C=O)N)C(=O)O)C; CC1(C)S[CH](N[CH]1 C(O)=O)[CH](N)C=O; CC1(C)S[C@@H](N[C@H]1 C(O)=O)[C@H](N)C=O |
(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid; 6-aminopenicillian, bound form |
| 46958 | XD2 ZINC000103561128 |
1 | C18 H20 N6 O5 S2 | InChI=1S/C18H20N6O5S2/c1- 24-18(21-22-23-24)31-9-11 -8-30-16(20-13(11)17(28)2 9)12(7-25)19-15(27)14(26) 10-5-3-2-4-6-10/h2-7,12,1 4,16,20,26H,8-9H2,1H3,(H, 19,27)(H,28,29)/t12-,14-, 16-/m1/s1; CTWPBVTUYYLUGC-XNRPHZJLSA-N |
Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C @H](O)c3ccccc3)C=O)C(O)=O; Cn1c(nnn1)SCC 2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O )O; O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2) C(=O)O)CSc3nnnn3C; Cn1nnnc1SCC2=C(N[CH]( SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)= O; Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C= O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O |
(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid; Cefamandole, bound form |
| 46959 | XD4 | 1 | C18 H25 N O2 | InChI=1S/C18H25NO2/c1-11- 9-12(5-6-14(11)19)16(20)2 1-15-10-13-7-8-18(15,4)17 (13,2)3/h5-6,9,13,15H,7-8 ,10,19H2,1-4H3/t13-,15-,1 8+/m1/s1; GKVIGQZAEPCDNT-SIIHOXLZSA-N |
Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2 (C3(C)C)C; Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C 3(C)C)C; Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H] 3CC[C@]2(C)C3(C)C; Cc1cc(ccc1N)C(=O)O[CH ]2C[CH]3CC[C]2(C)C3(C)C |
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate |
| 46960 | XD5 | 2 | C14 H17 N O2 | InChI=1S/C14H17NO2/c15-12 -5-3-10(4-6-12)14(16)17-1 3-8-9-1-2-11(13)7-9/h3-6, 9,11,13H,1-2,7-8,15H2/t9- ,11+,13-/m0/s1; GVFBCMCEUNYYSX-NDMJEZRESA-N |
c1cc(ccc1C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3) N; Nc1ccc(cc1)C(=O)O[CH]2C[CH]3CC[CH]2C3 ; c1cc(ccc1C(=O)OC2CC3CCC2C3)N; Nc1ccc(c c1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3 |
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate |
| 46961 | XD6 ZINC000058639168 |
1 | C18 H19 Cl O6 | InChI=1S/C18H19ClO6/c19-1 7-13-8-12(21)6-2-1-4-11(1 0-20)5-3-7-25-18(24)16(13 )14(22)9-15(17)23/h5,9-10 ,22-23H,1-4,6-8H2/b11-5-; XRPZFFJMSSNWNE-WZUFQYTHSA-N |
c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C =O)O; Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)C c2c1Cl)C=O; Oc1cc(O)c2C(=O)OCCC=C(CCCCC( =O)Cc2c1Cl)C=O; c1c(c2c(c(c1O)Cl)CC(=O)C CCC/C(=C/CCOC2=O)/C=O)O; O=C1OCCC=C(C=O) CCCCC(=O)Cc2c1c(O)cc(O)c2Cl |
(5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE; RESORCYCLIC ACID MACROLACTONE |
| 46962 | XD8 CHEMBL4752051 |
2 | C21 H23 Cl N8 S | InChI=1S/C21H23ClN8S/c22- 16-14(3-7-27-18(16)24)31- 20-19(25)29-15(11-28-20)3 0-8-4-21(5-9-30)10-13-12( 17(21)23)2-1-6-26-13/h1-3 ,6-7,11,17H,4-5,8-10,23H2 ,(H2,24,27)(H2,25,29)/t17 -/m1/s1; YFKOUTGKKFPEOH-QGZVFWFLSA-N |
c1cc2c(nc1)CC3(C2N)CCN(CC3)c4cnc(c(n4)N) Sc5ccnc(c5Cl)N; N[C@@H]1c2cccnc2CC13CCN( CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4; N[CH]1c 2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl) c(N)n4; c1cc2c(nc1)CC3([C@@H]2N)CCN(CC3) c4cnc(c(n4)N)Sc5ccnc(c5Cl)N |
(5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine |
| 46963 | XD9 ZINC000058638962 |
3 | C12 H14 O5 S | InChI=1S/C12H14O5S/c1-2-3 -6-4-7-10(18-6)9(14)8(13) 5-12(7,17)11(15)16/h2-4,8 -9,13-14,17H,5H2,1H3,(H,1 5,16)/b3-2+/t8-,9+,12-/m1 /s1; XBFFFFBWIVSOII-PJMUFDJCSA-N |
C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O )=O)c2c1; CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O )O)O; O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C( O)C2; CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O )=O)c2c1; C\C=C\c1cc2c(s1)[C@H]([C@@H](C [C@@]2(C(=O)O)O)O)O |
(4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID |
| 46964 | XDA ZINC000098209607 |
2 | C20 H28 N3 O8 P | InChI=1S/C20H28N3O8P/c1-2 3(2)19(25)16-5-3-4-6-17(1 6)22-20(26)30-13-14-7-9-1 5(10-8-14)18(24)21-11-12- 31-32(27,28)29/h4,6-10,16 -17H,3,5,11-13H2,1-2H3,(H ,21,24)(H,22,26)(H2,27,28 ,29)/t16-,17+/m0/s1; MBWSSOJOAZHENI-DLBZAZTESA-N |
CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(c c2)C(=O)NCCO[P](O)(O)=O; CN(C)C(=O)[C@H] 1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP (=O)(O)O; CN(C)C(=O)C1CCC=CC1NC(=O)OCc2c cc(cc2)C(=O)NCCOP(=O)(O)O; O=P(O)(O)OCCN C(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C )C; CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc 2ccc(cc2)C(=O)NCCO[P](O)(O)=O |
4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate |
| 46965 | XDB CHEMBL5996671 |
1 | C25 H28 F4 N6 O3 S2 | InChI=1S/C25H28F4N6O3S2/c 1-16-31-33-35(32-16)14-19 -12-20(25(27,28)29)4-2-18 (19)3-7-24(36)34-10-8-17( 9-11-34)15-39-23-6-5-21(1 3-22(23)26)40(30,37)38/h2 ,4-6,12-13,17H,3,7-11,14- 15H2,1H3,(H2,30,37,38); DKGWFJXODFKPJZ-UHFFFAOYSA-N |
Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CSc 4ccc(cc4F)S(=O)(=O)N)C(F)(F)F; Cc1nnn(Cc 2cc(ccc2CCC(=O)N3CCC(CC3)CSc4ccc(cc4F)[S ](N)(=O)=O)C(F)(F)F)n1; NS(=O)(=O)c1ccc( SCC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2) C(F)(F)F)c(F)c1 |
3-fluoro-4-({[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}sulfanyl)benzene-1-sulfonamide |
| 46966 | XDD | 0 | C14 H19 N7 O3 | InChI=1S/C14H19N7O3/c15-8 -2-1-3-9(8)21(5-11(23)24) 10(22)4-20-7-19-12-13(16) 17-6-18-14(12)20/h6-9H,1- 5,15H2,(H,23,24)(H2,16,17 ,18)/t8-,9-/m0/s1; ZTNYOEGLXUSDRB-IUCAKERBSA-N |
C(n1cnc2c1ncnc2N)C(=O)N(CC(O)=O)C3CCCC3N ; c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)C3CC CC3N)N; N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2 cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)CC(=O) N(CC(=O)O)[C@H]3CCC[C@@H]3N)N; N[C@H]1CC C[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23 |
N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine |
| 46967 | XDE CHEMBL42280 ZINC000000039090 |
1 | C9 H13 N O3 | InChI=1S/C9H13NO3/c1-10-5 -9(13)6-2-3-7(11)8(12)4-6 /h2-4,9-13H,5H2,1H3/t9-/m 1/s1; UCTWMZQNUQWSLP-SECBINFHSA-N |
CNC[C@H](c1ccc(c(c1)O)O)O; CNC[C@@H](O)c 1ccc(O)c(O)c1; CNCC(c1ccc(c(c1)O)O)O; CN C[CH](O)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(O) CNC |
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol |
| 46968 | XDF ZINC000014987950 |
0 | C12 H14 N2 O2 | InChI=1S/C12H14N2O2/c1-7- 4-10(13)9-5-8(15-2)6-11(1 6-3)12(9)14-7/h4-6H,1-3H3 ,(H2,13,14); PHFIVVCFXROADV-UHFFFAOYSA-N |
Cc1cc(c2cc(cc(c2n1)OC)OC)N; COc1cc(OC)c2 nc(C)cc(N)c2c1; COc1cc(cc2c(N)cc(C)nc12) OC |
6,8-dimethoxy-2-methylquinolin-4-amine |
| 46969 | XDH CHEMBL1738928 ZINC000001769017 |
3 | C15 H12 Cl4 O2 | InChI=1S/C15H12Cl4O2/c1-1 5(2,7-3-9(16)13(20)10(17) 4-7)8-5-11(18)14(21)12(19 )6-8/h3-6,20-21H,1-2H3; KYPYTERUKNKOLP-UHFFFAOYSA-N |
CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl )O)Cl; Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c( Cl)c2)(C)C; CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2 cc(Cl)c(O)c(Cl)c2 |
4,4'-propane-2,2-diylbis(2,6-dichlorophenol) |
| 46970 | XDI CHEMBL184450 ZINC000001689786 |
7 | C15 H12 Br4 O2 | InChI=1S/C15H12Br4O2/c1-1 5(2,7-3-9(16)13(20)10(17) 4-7)8-5-11(18)14(21)12(19 )6-8/h3-6,20-21H,1-2H3; VEORPZCZECFIRK-UHFFFAOYSA-N |
CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c( Br)c2; Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c( Br)c2)(C)C; CC(C)(c1cc(c(c(c1)Br)O)Br)c2 cc(c(c(c2)Br)O)Br |
4,4'-propane-2,2-diylbis(2,6-dibromophenol) |
| 46971 | XDJ | 0 | C14 H19 N7 O4 | InChI=1S/C14H19N7O4/c15-7 -2-1-3-8(7)21(5-10(23)24) 9(22)4-20-6-17-11-12(20)1 8-14(16)19-13(11)25/h6-8H ,1-5,15H2,(H,23,24)(H3,16 ,18,19,25)/t7-,8-/m0/s1; WUJTVJFBNNNLRX-YUMQZZPRSA-N |
N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2cnc3C(=O )NC(=Nc23)N; N[C@H]1CCC[C@@H]1N(CC(O)=O) C(=O)Cn2cnc3C(=O)NC(=Nc23)N; c1nc2c(n1CC (=O)N(CC(=O)O)C3CCCC3N)N=C(NC2=O)N; c1nc 2c(n1CC(=O)N(CC(=O)O)[C@H]3CCC[C@@H]3N)N =C(NC2=O)N; C(O)(CN(C1C(N)CCC1)C(Cn2cnc3 c2N=C(N)NC3=O)=O)=O |
N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine |
| 46972 | XDK CHEMBL1236798 ZINC000002244169 |
3 | C9 H8 N4 | InChI=1S/C9H8N4/c10-9-12- 5-3-8(13-9)7-2-1-4-11-6-7 /h1-6H,(H2,10,12,13); LQHQKYWYKPLKCH-UHFFFAOYSA-N |
Nc1nccc(n1)c2cccnc2; c1cc(cnc1)c2ccnc(n2 )N; n2c(c1cnccc1)ccnc2N |
2-AMINO-4-PYRIDYL-PYRIMIDINE |
| 46973 | XDL ZINC000004786903 |
2 | C5 H9 N O2 | InChI=1S/C5H9NO2/c7-4-2-1 -3-6-5(4)8/h4,7H,1-3H2,(H ,6,8)/t4-/m0/s1; RYKLZUPYJFFNRR-BYPYZUCNSA-N |
O[C@H]1CCCNC1=O; C1CC(C(=O)NC1)O; O[CH]1 CCCNC1=O; C1C[C@@H](C(=O)NC1)O; O=C1NCCC C1O |
XYLOSE-DERIVED ISOFAGOMINE LACTAM; (3S)-3-HYDROXYPIPERIDIN-2-ONE |
| 46974 | XDM ZINC000048209517 |
10 | C17 H19 Cl N2 O2 | InChI=1S/C17H19ClN2O2/c1- 4-14-15(11(3)21)10(2)20-1 6(14)17(22)19-9-12-6-5-7- 13(18)8-12/h5-8,20H,4,9H2 ,1-3H3,(H,19,22); KHTPXNJKROZWBI-UHFFFAOYSA-N |
CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O )C; CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc (Cl)c2 |
~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide; XDM1 |
| 46975 | XDN CHEMBL110830 ZINC000100872034 |
3 | C5 H11 N O3 | InChI=1S/C5H11NO3/c7-3-1- 6-2-4(8)5(3)9/h3-9H,1-2H2 /t3-,4+,5+; RMCNETIHECSPMZ-SCDXWVJYSA-N |
O[C@H]1CNC[C@@H](O)[C@@H]1O; OC1CNCC(O)C 1O; O[CH]1CNC[CH](O)[CH]1O; C1[C@H](C([C @H](CN1)O)O)O; C1C(C(C(CN1)O)O)O |
PIPERIDINE-3,4,5-TRIOL; XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN |
| 46976 | XDO | 1 | C27 H30 F6 O3 | InChI=1S/C27H30F6O3/c1-17 -19(15-20(34)16-22(17)35) 9-8-18-7-6-12-24(3)21(18) 10-14-23(24,2)11-4-5-13-2 5(36,26(28,29)30)27(31,32 )33/h8-9,20-22,34-36H,1,6 -7,10,12,14-16H2,2-3H3/b1 8-8+,19-9-/t20-,21+,22+,2 3+,24+/m1/s1; MVLLQZOKYYYEBT-ZUDXOIQDSA-N |
CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C #CC#CC(C(F)(F)F)(C(F)(F)F)O; C[C@@]1(CC[ C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@ @H](C3=C)O)O)C)C#CC#CC(C(F)(F)F)(C(F)(F) F)O; C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH ](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F )(F)F; C[C@@]1(CC[C@H]2C(/CCC[C@]12C)=C/ C=C\3C[C@@H](O)C[C@H](O)C\3=C)C#CC#CC(O) (C(F)(F)F)C(F)(F)F |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol; Xe4MeCF3 analog |
| 46977 | XDP ZINC000016051392 |
15 | C5 H14 O12 P2 | InChI=1S/C5H14O12P2/c6-3( 1-16-18(10,11)12)4(7)5(8, 9)2-17-19(13,14)15/h3-4,6 -9H,1-2H2,(H2,10,11,12)(H 2,13,14,15)/t3-,4+/m1/s1; XXHQHBUKQCAIGV-DMTCNVIQSA-N |
O[CH](CO[P](O)(O)=O)[CH](O)C(O)(O)CO[P]( O)(O)=O; O=P(O)(O)OCC(O)C(O)C(O)(O)COP(= O)(O)O; C(C(C(C(COP(=O)(O)O)(O)O)O)O)OP( =O)(O)O; C([C@H]([C@@H](C(COP(=O)(O)O)(O )O)O)O)OP(=O)(O)O; O[C@H](CO[P](O)(O)=O) [C@H](O)C(O)(O)CO[P](O)(O)=O |
D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE |
| 46978 | XDQ | 1 | C21 H21 Cl2 F3 N4 O4 | InChI=1S/C21H21Cl2F3N4O4/ c1-20(13-10-27-12-28-11-1 3,19(32)29-14-6-8-33-9-7- 14)30(18(31)17(22)24)15-2 -4-16(5-3-15)34-21(23,25) 26/h2-5,10-12,14,17H,6-9H 2,1H3,(H,29,32)/t17-,20-/ m1/s1; YWLKYOUHSKWUGZ-YLJYHZDGSA-N |
CC(c1cncnc1)(C(=O)NC2CCOCC2)N(c3ccc(cc3) OC(F)(F)Cl)C(=O)C(F)Cl; C[C@@](c1cncnc1) (C(=O)NC2CCOCC2)N(c3ccc(cc3)OC(F)(F)Cl)C (=O)C(F)Cl; C[C](N(C(=O)[CH](F)Cl)c1ccc( OC(F)(F)Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3; C[C@](N(C(=O)[C@@H](F)Cl)c1ccc(OC(F)(F) Cl)cc1)(C(=O)NC2CCOCC2)c3cncnc3 |
(2~{R})-2-[[4-[chloranyl-bis(fluoranyl)methoxy]phenyl]-(2-chloranyl-2-fluoranyl-ethanoyl)amino]-~{N}-(oxan-4-yl)-2-pyrimidin-5-yl-propanamide |
| 46979 | XDR ZINC000058650994 |
2 | C32 H29 N3 O5 | InChI=1S/C32H29N3O5/c1-3- 4-5-10-15-39-30(37)32(38) 16-23-34-21-13-8-6-11-18( 21)25-26-20(17-33-29(26)3 6)24-19-12-7-9-14-22(19)3 5(28(24)27(25)34)31(32,2) 40-23/h6-9,11-14,17,23,38 H,3-5,10,15-16H2,1-2H3/t2 3-,31+,32+/m1/s1; ZDVKBGNYCWCWDZ-MWOZDUBJSA-N |
CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccc cc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35; CCCC CCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7 n6C1(O2)C)c8c5C(=O)N=C8)O; O=C5N=Cc4c2c3 n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC 8(O)C(=O)OCCCCCC)C; CCCCCCOC(=O)[C@]1(C[ C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1( O2)C)c8c5C(=O)N=C8)O; CCCCCCOC(=O)[C@@]1 (O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O )c6c7c8ccccc8n2c7c35 |
hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate; KT5720 |
| 46980 | XDS ZINC000223254619 |
4 | C6 H6 N4 O5 | InChI=1S/C6H6N4O5/c1-10-2 -6(15-14,9-5(10)13)3(11)8 -4(12)7-2/h14H,1H3,(H,9,1 3)(H,8,11,12)/t6-/m0/s1; JQXTWGOGXIASQD-LURJTMIESA-N |
CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12; CN1 C2=NC(=O)NC(=O)C2(NC1=O)OO; CN1C(=O)N[C] 2(OO)C(=O)NC(=O)N=C12; CN1C2=NC(=O)NC(=O )[C@@]2(NC1=O)OO; O=C2N=C1N(C(=O)NC1(OO) C(=O)N2)C |
(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione |
| 46981 | XDT ZINC000001700278 |
0 | C5 H11 N O3 | InChI=1S/C5H11NO3/c1-3(9- 2)4(6)5(7)8/h3-4H,6H2,1-2 H3,(H,7,8)/t3-,4-/m1/s1; FYCWLJLGIAUCCL-QWWZWVQMSA-N |
CC([C@H](C(=O)O)N)OC; CO[CH](C)[CH](N)C( O)=O; CO[C@H](C)[C@@H](N)C(O)=O; NC(C(=O )O)C(OC)C; CC(C(C(=O)O)N)OC |
O-methyl-D-allothreonine |
| 46982 | XDU CHEMBL1308276 ZINC000004954956 |
2 | C13 H7 Cl2 F3 N2 O | InChI=1S/C13H7Cl2F3N2O/c1 4-8-3-1-7(10(15)5-8)2-4-9 -6-11(13(16,17)18)20-12(2 1)19-9/h1-6H,(H,19,20,21) /b4-2+; MMOUYBCDJMEUFG-DUXPYHPUSA-N |
c1cc(c(cc1Cl)Cl)C=Cc2cc(nc(n2)O)C(F)(F)F ; Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F )F; Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F) (F)F; Oc1nc(C=Cc2ccc(Cl)cc2Cl)cc(n1)C(F) (F)F; c1cc(c(cc1Cl)Cl)/C=C/c2cc(nc(n2)O) C(F)(F)F |
4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol |
| 46983 | XDV ZINC000108232355 |
0 | C6 H14 N2 O3 | InChI=1S/C6H14N2O3/c7-1-2 -10-3-4-11-5-6(8)9/h1-5,7 H2,(H2,8,9); CDFONQZJZPNQML-UHFFFAOYSA-N |
C(COCCOCC(=O)N)N; NC(COCCOCCN)=O; NCCOCC OCC(N)=O |
2-[2-(2-aminoethoxy)ethoxy]acetamide |
| 46984 | XDX ZINC000059065608 |
2 | C9 H17 O12 P | InChI=1S/C9H17O12P/c10-1- 3-5(11)6(12)7(13)9(20-3)2 1-4(8(14)15)2-19-22(16,17 )18/h3-7,9-13H,1-2H2,(H,1 4,15)(H2,16,17,18)/t3-,4- ,5-,6+,7-,9-/m1/s1; RJDBNSZFZDWPFL-CECBSOHTSA-N |
OC[CH]1O[CH](O[CH](CO[P](O)(O)=O)C(O)=O) [CH](O)[CH](O)[CH]1O; OP(O)(=O)OCC(C(O)= O)OC1C(C(C(C(O1)CO)O)O)O; C([C@@H]1[C@H] ([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O) O)C(=O)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H]( CO[P](O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C @@H]1O; C(C1C(C(C(C(O1)OC(COP(=O)(O)O)C( =O)O)O)O)O)O |
(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid; (2R)-2-(alpha-D-glucosyloxy)-3-(phosphonooxy)propanoic acid; (2R)-2-(D-glucosyloxy)-3-(phosphonooxy)propanoic acid; (2R)-2-(glucosyloxy)-3-(phosphonooxy)propanoic acid |
| 46985 | XDY | 0 | C14 H20 N4 O5 | InChI=1S/C14H20N4O5/c1-8- 5-17(14(23)16-13(8)22)6-1 1(19)18(7-12(20)21)10-4-2 -3-9(10)15/h5,9-10H,2-4,6 -7,15H2,1H3,(H,20,21)(H,1 6,22,23)/t9-,10-/m0/s1; LPWTXUYWYQYXJR-UWVGGRQHSA-N |
CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N )C(=O)NC1=O; C(CN(C1C(N)CCC1)C(=O)CN2C(N C(=O)C(C)=C2)=O)(O)=O; CC1=CN(C(=O)NC1=O )CC(=O)N(CC(=O)O)C2CCCC2N; CC1=CN(CC(=O) N(CC(O)=O)[CH]2CCC[CH]2N)C(=O)NC1=O; CC1 =CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2CCC [C@@H]2N |
N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine |
| 46986 | XDZ CHEMBL5409600 ZINC000002478149 |
1 | C19 H20 Br F3 N2 O2 | InChI=1S/C19H20BrF3N2O2/c 20-12-7-8-16-14(9-12)15(1 8(27)19(21,22)23)10-25(16 )11-17(26)24-13-5-3-1-2-4 -6-13/h7-10,13H,1-6,11H2, (H,24,26); LJWGWJLCHFYATI-UHFFFAOYSA-N |
c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O) C(F)(F)F; FC(F)(F)C(=O)c1cn(CC(=O)NC2CCC CCC2)c3ccc(Br)cc13 |
2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide; Epoxykinin |
| 46987 | XE CHEMBL1236802 DB13453 |
254 | Xe | InChI=1S/Xe; FHNFHKCVQCLJFQ-UHFFFAOYSA-N |
[Xe] | XENON |
| 46988 | XE0 | 2 | C13 H9 Cl2 F3 N2 O | InChI=1S/C13H9Cl2F3N2O/c1 4-8-3-1-7(10(15)5-8)2-4-9 -6-11(13(16,17)18)20-12(2 1)19-9/h1,3,5-6H,2,4H2,(H ,19,20,21); IBPXEUWFSZDIPG-UHFFFAOYSA-N |
Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F; c 1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F |
4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol |
| 46989 | XE1 | 1 | H9 N2 O8 P3 | InChI=1S/H9N2O8P3/c3-11(4 ,1-12(5,6)7)2-13(8,9)10/h 3-4,11H,(H3,1,5,6,7)(H3,2 ,8,9,10); ODGUPQBDYZTXCT-UHFFFAOYSA-N |
N(P(NP(=O)(O)O)(O)O)P(=O)(O)O; O[PH](O)( N[P](O)(O)=O)N[P](O)(O)=O; N(P(NP(=O)(O) O)(O)O)P(O)(=O)O |
N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid) |
| 46990 | XE2 | 1 | C15 H10 O3 | InChI=1S/C15H10O3/c16-9-1 3-12-5-3-11(15-2-1-7-18-1 5)8-10(12)4-6-14(13)17/h1 -9,17H; PAWZXRDGPTWKSP-UHFFFAOYSA-N |
Oc1ccc2cc(ccc2c1C=O)c3occc3; c1cc(oc1)c2 ccc3c(c2)ccc(c3C=O)O; Oc1ccc2cc(ccc2c1C= O)c1ccco1 |
(6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde |
| 46991 | XE3 CHEMBL5414296 |
1 | C17 H19 F3 N4 O5 S | InChI=1S/C17H19F3N4O5S/c1 -11-3-4-12(17(18,19)20)9- 13(11)21-16-22-14(10-29-1 6)15(25)23-30(26,27)24-5- 2-7-28-8-6-24/h3-4,9-10H, 2,5-8H2,1H3,(H,21,22)(H,2 3,25); AXBUEIBPZRUIGE-UHFFFAOYSA-N |
Cc1ccc(cc1Nc2occ(n2)C(=O)N[S](=O)(=O)N3C CCOCC3)C(F)(F)F; Cc1ccc(cc1Nc2nc(co2)C(= O)NS(=O)(=O)N3CCCOCC3)C(F)(F)F |
2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide |
| 46992 | XE4 DB08742 ZINC000058660808 |
1 | C26 H34 O3 | InChI=1S/C26H34O3/c1-18-2 0(16-22(27)17-24(18)28)11 -10-19-8-7-15-26(4)21(12- 13-23(19)26)9-5-6-14-25(2 ,3)29/h10-11,21-24,27-29H ,1,7-8,12-13,15-17H2,2-4H 3/b19-10+,20-11-/t21-,22+ ,23-,24-,26+/m0/s1; CEEUUHVULXTFGS-BQXVGYHGSA-N |
CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC #CC(C)(C)O; OC3C(=C)/C(=C\C=C1/CCCC2(C)C (C#CC#CC(O)(C)C)CCC12)CC(O)C3; CC(C)(O)C #CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH] (O)C[CH](O)C3=C; CC(C)(O)C#CC#C[C@H]1CC[ C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C @H](O)C3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H] (C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC# CC(C)(C)O |
1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z); 21-NOR-CALCITRIOL-20(22),23-DIYNE |
| 46993 | XE6 | 0 | C10 H16 N3 O8 P | InChI=1S/C10H16N3O8P/c1-1 9-8-7(14)5(4-20-22(16,17) 18)21-9(8)13-3-2-6(11)12- 10(13)15/h2-3,5,7-9,14H,4 H2,1H3,(H2,11,12,15)(H2,1 6,17,18)/t5-,7-,8-,9-/m0/ s1; USRXKJOTSNCJMA-ZITKLIBNSA-N |
COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O ; CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=N C2=O)N)COP(=O)(O)O)O; CO[C@H]1[C@@H](O)[ C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O )N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[C H]1N2C=CC(=NC2=O)N; O=P(O)(O)OCC1OC(N2C= CC(N)=NC2=O)C(OC)C1O |
4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one |
| 46994 | XE7 | 2 | C19 H19 F3 N6 O2 | InChI=1S/C19H19F3N6O2/c1- 9-12(5-11-3-4-15(24-7-11) 19(20,21)22)8-25-16(9)18( 30)26-10(2)13-6-14(17(23) 29)28-27-13/h3-4,6-8,10,2 5H,5H2,1-2H3,(H2,23,29)(H ,26,30)(H,27,28)/t10-/m1/ s1; YOVYZOJIMZERTC-SNVBAGLBSA-N |
C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F )c1C)c3cc([nH]n3)C(N)=O; Cc1c(c[nH]c1C(= O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3 )C(F)(F)F; Cc1c(c[nH]c1C(=O)NC(C)c2cc([n H]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F; C[C@@H] (NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C) c3cc([nH]n3)C(N)=O; c1cc(C(F)(F)F)ncc1Cc 3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C |
3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide |
| 46995 | XE8 CHEMBL5881229 |
1 | C15 H21 N3 O4 S | InChI=1S/C15H21N3O4S/c1-1 5(2,3)11-8-10(23(5,20)21) 6-7-12(11)22-9-13-16-17-1 4(19)18(13)4/h6-8H,9H2,1- 5H3,(H,17,19); YASZJGHZNLBJQQ-UHFFFAOYSA-N |
CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)( =O)=O; CC(C)(C)c1cc(ccc1OCC2=NNC(=O)N2C) S(=O)(=O)C; CS(=O)(=O)c1ccc(OCC2=NNC(=O) N2C)c(c1)C(C)(C)C |
5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 46996 | XE9 | 4 | C20 H21 Cl N4 | InChI=1S/C20H21ClN4/c21-1 8-12-17-11-16(15-3-1-2-14 (10-15)13-22)4-5-19(17)24 -20(18)25-8-6-23-7-9-25/h 1-5,10-12,23H,6-9,13,22H2; PMBAQAZUQBDHLD-UHFFFAOYSA-N |
NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2 ; c1cc(cc(c1)c2ccc3c(c2)cc(c(n3)N4CCNCC4 )Cl)CN |
[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine |
| 46997 | XEA | 0 | C4 H6 N2 O | InChI=1S/C4H6N2O/c5-3-4-1 -2-7-6-4/h4,6H,1-2H2; NPVKKLZPJHCXFQ-UHFFFAOYSA-N |
C1CON[C@@H]1C#N; N#C[C@@H]1CCON1; C1CONC 1C#N; N#CC1NOCC1; N#C[CH]1CCON1 |
(3R)-1,2-oxazolidine-3-carbonitrile |
| 46998 | XEB CHEMBL3736597 ZINC000263621060 |
12 | C18 H18 Cl N3 O | InChI=1S/C18H18ClN3O/c1-2 1-10-14-9-15(5-6-16(14)19 )23-11-12-2-3-13-4-7-18(2 0)22-17(13)8-12/h2-9,21H, 10-11H2,1H3,(H2,20,22); SVDORCPNIHFYFA-UHFFFAOYSA-N |
CNCc1cc(ccc1Cl)OCc2ccc3ccc(nc3c2)N; CNCc 1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl |
7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine |
| 46999 | XEC | 0 | C10 H15 N2 O9 P | InChI=1S/C10H15N2O9P/c1-1 9-8-7(14)5(4-20-22(16,17) 18)21-9(8)12-3-2-6(13)11- 10(12)15/h2-3,5,7-9,14H,4 H2,1H3,(H,11,13,15)(H2,16 ,17,18)/t5-,7-,8-,9-/m0/s 1; FHMMECZNEPGJSJ-ZITKLIBNSA-N |
CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)N C2=O)COP(=O)(O)O)O; CO[CH]1[CH](O)[CH](C O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; COC1 C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; O= P(O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(OC)C1O; CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C @@H]1N2C=CC(=O)NC2=O |
1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| 47000 | XED CHEMBL420937 DB03034 ZINC000000537891 |
1 | C18 H20 F N3 O4 | InChI=1S/C18H20FN3O4/c1-1 0-9-26-17-14-11(16(23)12( 18(24)25)8-22(10)14)7-13( 19)15(17)21-5-3-20(2)4-6- 21/h7-8,10H,3-6,9H2,1-2H3 ,(H,24,25)/t10-/m1/s1; GSDSWSVVBLHKDQ-SNVBAGLBSA-N |
C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=C N1c24)C(O)=O; CC1COc2c3c(cc(c2N4CCN(CC4) C)F)C(=O)C(=CN31)C(=O)O; Fc4cc1c2N(C=C(C 1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C; C[C@@H ]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c2 4)C(O)=O |
DEXTROFLOXACINE |