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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 46401 |  WWT |
1 | C10 H12 N4 O2 | InChI=1S/C10H12N4O2/c1-2- 4-12-9(15)6-3-5-11-8-7(6) 13-10(16)14-8/h3,5H,2,4H2 ,1H3,(H,12,15)(H2,11,13,1 4,16); JAOVHLJGWXTEMD-UHFFFAOYSA-N |
CCCNC(=O)c1ccnc2[NH]c(O)nc12; CCCNC(=O)c 1ccnc2c1nc([nH]2)O; CCCNC(=O)c1ccnc2[nH] c(O)nc12 |
2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide |
| 46402 |  WWU CHEMBL5404655 |
1 | C38 H42 N10 O9 | InChI=1S/C38H42N10O9/c1-6 -23-31(56-19(3)41-23)35(5 2)45-37-43-25-15-21(33(39 )50)17-27(54-5)29(25)47(3 7)11-8-9-12-48-30-26(16-2 2(34(40)51)18-28(30)55-14 -10-13-49)44-38(48)46-36( 53)32-24(7-2)42-20(4)57-3 2/h8-9,15-18,49H,6-7,10-1 4H2,1-5H3,(H2,39,50)(H2,4 0,51)(H,43,45,52)(H,44,46 ,53)/b9-8+; KOGNEAQPTHRJQM-CMDGGOBGSA-N |
CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C /Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c( nc(o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)N c1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc( cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC n4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc (o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)Nc2 nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc 5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O; CC c1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/ Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c 46)C(N)=O)C(N)=O |
1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide |
| 46403 |  WWV CHEMBL1615280 |
1 | C16 H19 N3 O3 S | InChI=1S/C16H19N3O3S/c1-1 1(2)14-5-3-4-6-15(14)19-1 6(20)18-12-7-9-13(10-8-12 )23(17,21)22/h3-11H,1-2H3 ,(H2,17,21,22)(H2,18,19,2 0); NCAVVYYIUQIEED-UHFFFAOYSA-N |
CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N ; CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(= O)=O; O=S(=O)(N)c2ccc(NC(=O)Nc1ccccc1C(C )C)cc2 |
4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide |
| 46404 |  WWX ZINC000231128583 |
11 | C22 H21 F3 N2 O6 S2 | InChI=1S/C22H21F3N2O6S2/c 23-15-16(24)22(34(30,31)1 2-11-28)19(17(25)21(15)35 (26,32)33)27-18(13-7-3-1- 4-8-13)20(29)14-9-5-2-6-1 0-14/h1-10,18,20,27-29H,1 1-12H2,(H2,26,32,33)/t18- ,20+/m1/s1; ZOZJONWJZVJBCD-QUCCMNQESA-N |
c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c( c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S ](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2cc ccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; N[S](= O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2c cccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; O=S(= O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2c cccc2)S(=O)(=O)N)CCO; c1ccc(cc1)C(C(c2cc ccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(= O)(=O)N)F |
2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide |
| 46405 |  WWZ CHEMBL1615281 DB18815 ZINC000001752601 |
4 | C13 H12 F N3 O3 S | InChI=1S/C13H12FN3O3S/c14 -9-1-3-10(4-2-9)16-13(18) 17-11-5-7-12(8-6-11)21(15 ,19)20/h1-8H,(H2,15,19,20 )(H2,16,17,18); YJQZNWPYLCNRLP-UHFFFAOYSA-N |
N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 ; O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2 ; c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F |
4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide |
| 46406 |  WX0 CHEMBL5563999 |
1 | C23 H22 F3 N5 O | InChI=1S/C23H22F3N5O/c1-1 3-9-22(10-13,21-29-27-12- 31(21)3)15-6-4-5-14(7-15) 16-8-17-18(23(24,25)26)11 -30(2)19(17)28-20(16)32/h 4-8,11-13H,9-10H2,1-3H3,( H,28,32)/t13-,22+; QPXAPWFYSQHTAQ-NHPVSCMHSA-N |
CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C )C(F)(F)F)c5nncn5C; C[CH]1C[C](C1)(c2ccc c(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nnc n5C; C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c (NC3=O)n(C)cc4C(F)(F)F)c5nncn5C |
1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one |
| 46407 |  WX4 CHEMBL5442523 |
1 | C14 H17 N7 O | InChI=1S/C14H17N7O/c22-8- 10-6-21(19-18-10)11-2-1-5 -20(7-11)14-12-3-4-15-13( 12)16-9-17-14/h3-4,6,9,11 ,22H,1-2,5,7-8H2,(H,15,16 ,17)/t11-/m1/s1; ASNUGOSBOWLSJV-LLVKDONJSA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO; C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4; c 1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4) CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]c cc34; OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[ nH]ccc34 |
{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol |
| 46408 |  WX5 ZINC000584905743 |
1 | C26 H35 Cl N6 O5 S | InChI=1S/C26H35ClN6O5S/c2 7-21-11-10-19(16-34)20(14 -21)15-31-24(35)23-9-5-13 -33(23)25(36)22(8-4-12-30 -26(28)29)32-39(37,38)17- 18-6-2-1-3-7-18/h1-3,6-7, 10-11,14,22-23,32,34H,4-5 ,8-9,12-13,15-17H2,(H,31, 35)(H4,28,29,30)/t22-,23+ /m1/s1; LWHZTVPXBHYWTP-PKTZIBPZSA-N |
c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N 2CCCC2C(=O)NCc3cc(ccc3CO)Cl; [H]/N=C(\N) /NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c cc2CO)Cl)NS(=O)(=O)Cc3ccccc3; NC(=N)NCCC [CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH ]2C(=O)NCc3cc(Cl)ccc3CO; NC(=N)NCCC[C@@H ](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2 C(=O)NCc3cc(Cl)ccc3CO |
(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide |
| 46409 |  WX6 |
1 | C13 H16 N4 O2 | InChI=1S/C13H16N4O2/c18-1 2(17-7-3-1-2-4-8-17)9-5-6 -14-11-10(9)15-13(19)16-1 1/h5-6H,1-4,7-8H2,(H2,14, 15,16,19); VRIFLYXZFJUMPV-UHFFFAOYSA-N |
O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1; c1cnc 2c(c1C(=O)N3CCCCCC3)nc([nH]2)O; Oc1[nH]c 2nccc(C(=O)N3CCCCCC3)c2n1 |
(azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone |
| 46410 |  WX7 |
1 | C13 H14 N6 O2 | InChI=1S/C13H14N6O2/c20-1 3-18-17-12(21-13)8-2-1-5- 19(6-8)11-9-3-4-14-10(9)1 5-7-16-11/h3-4,7-8H,1-2,5 -6H2,(H,18,20)(H,14,15,16 )/t8-/m1/s1; FSJZPCQWTVULBE-MRVPVSSYSA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4 ; c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC (=O)O4; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4 [nH]ccc34; C4N(c2c1c(ncc1)ncn2)CC(C3=NNC (O3)=O)CC4; O=C1NN=C(O1)[C@@H]2CCCN(C2)c 3ncnc4[nH]ccc34 |
5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one |
| 46411 |  WX8 CHEMBL5399999 |
1 | C36 H39 N11 O8 | InChI=1S/C36H39N11O8/c1-5 -22-28(54-18(3)40-22)33(5 1)44-35-42-24-14-20(30(37 )49)16-26(53-13-9-12-48)2 7(24)46(35)10-7-8-11-47-3 2-25(15-21(17-39-32)31(38 )50)43-36(47)45-34(52)29- 23(6-2)41-19(4)55-29/h7-8 ,14-17,48H,5-6,9-13H2,1-4 H3,(H2,37,49)(H2,38,50)(H ,42,44,51)(H,43,45,52)/b8 -7+; BSDFGBNCRMMRDC-BQYQJAHWSA-N |
CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC n4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C )CC)OCCCO)C(=O)N; CCc1c(oc(n1)C)C(=O)Nc2 nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N) nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N; CC c1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c (NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C (N)=O)C(N)=O; CCc1nc(C)oc1C(=O)Nc1nc2cc( cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O) c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1nc(C)oc1 C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc( C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O |
3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide |
| 46412 |  WX9 CHEMBL5565433 |
1 | C26 H27 F3 N6 O | InChI=1S/C26H27F3N6O/c1-1 6-10-25(11-16,24-32-30-15 -33(24)3)20-7-5-6-18(8-20 )22-9-21(26(27,28)29)14-3 5(23(22)36)17(2)19-12-31- 34(4)13-19/h5-9,12-17H,10 -11H2,1-4H3/t16-,17-,25+/ m0/s1; QRNMXYQPWPALPI-XOWTYJCDSA-N |
C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH]( C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1 CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cn n(c4)C)C(F)(F)F)c5nncn5C; CC1CC(C1)(c2cc cc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C )C(F)(F)F)c5nncn5C; C[C@@H]1C[C@](C1)(c2 cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3 =O)C(F)(F)F)c5nncn5C |
3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one |
| 46413 |  WXA |
1 | C14 H20 N4 O2 S | InChI=1S/C14H20N4O2S/c1-3 -10-7-15-13-12(10)14(17-9 -16-13)18-6-4-5-11(8-18)2 1(2,19)20/h7,9,11H,3-6,8H 2,1-2H3,(H,15,16,17)/t11- /m1/s1; KOOLXXAPHSXXFR-LLVKDONJSA-N |
CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)( =O)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C )(=O)=O)c12; CCc1c[nH]c2ncnc(N3CCC[C@H]( C3)[S](C)(=O)=O)c12; C1CCC(CN1c3c2c(CC)c nc2ncn3)S(C)(=O)=O; CCc1c[nH]c2c1c(ncn2) N3CCCC(C3)S(=O)(=O)C |
5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 46414 |  WXB |
1 | C14 H16 N4 O3 | InChI=1S/C14H16N4O3/c19-1 2-10-7-9(8-15-11(10)16-14 (21)17-12)13(20)18-5-3-1- 2-4-6-18/h7-8H,1-6H2,(H2, 15,16,17,19,21); CEJLELZDXLZHDJ-UHFFFAOYSA-N |
O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3; O= C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1; c1c( cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3 |
6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione |
| 46415 |  WXC ZINC000004342570 |
2 | C8 H9 N3 O | InChI=1S/C8H9N3O/c9-8-10- 4-5-6(11-8)2-1-3-7(5)12/h 4H,1-3H2,(H2,9,10,11); ZXWJMLMXKMSYTP-UHFFFAOYSA-N |
c1c2c(nc(n1)N)CCCC2=O; Nc1ncc2C(=O)CCCc2 n1 |
2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one |
| 46416 |  WXD |
1 | C14 H20 N4 O2 S | InChI=1S/C14H20N4O2S/c1-3 -10-7-15-13-12(10)14(17-9 -16-13)18-6-4-5-11(8-18)2 1(2,19)20/h7,9,11H,3-6,8H 2,1-2H3,(H,15,16,17)/t11- /m0/s1; KOOLXXAPHSXXFR-NSHDSACASA-N |
CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)= O)c12; CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C 3)S(=O)(=O)C; CCc1c[nH]c2ncnc(N3CCC[C@@H ](C3)[S](C)(=O)=O)c12; c3(N1CCCC(C1)S(C) (=O)=O)c2c(CC)cnc2ncn3; CCc1c[nH]c2c1c(n cn2)N3CCCC(C3)S(=O)(=O)C |
5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| 46417 |  WXE |
2 | C34 H59 N O15 | InChI=1S/C34H59NO15/c1-5- 6-9-20(3)32(50-31(44)17-2 3(34(47)48)15-29(41)42)27 (49-30(43)16-22(33(45)46) 14-28(39)40)13-19(2)12-24 (36)10-7-8-11-25(37)18-26 (38)21(4)35/h19-27,32,36- 38H,5-18,35H2,1-4H3,(H,39 ,40)(H,41,42)(H,45,46)(H, 47,48)/t19-,20-,21-,22+,2 3-,24-,25-,26+,27+,32-/m0 /s1; UVBUBMSSQKOIBE-LCNLPXMLSA-N |
CCCC[C@H](C)[C@@H]([C@@H](C[C@@H](C)C[C@ H](CCCC[C@@H](C[C@H]([C@H](C)N)O)O)O)OC( =O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](C C(=O)O)C(=O)O; CCCC[CH](C)[CH](OC(=O)C[C H](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)C CCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](C C(O)=O)C(O)=O; CCCCC(C)C(C(CC(C)CC(CCCCC (CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O) OC(=O)CC(CC(=O)O)C(=O)O; CCCC[C@H](C)[C@ H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[ C@@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O) [C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O |
Macrofusine; (2R)-2-[2-[(5S,6S,7R,9S,11S,16S,18R,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid; Fumonisin b1 |
| 46418 |  WXF |
1 | C12 H14 N4 O3 | InChI=1S/C12H14N4O3/c1-7- 6-16(4-5-19-7)11(17)8-2-3 -13-10-9(8)14-12(18)15-10 /h2-3,7H,4-6H2,1H3,(H2,13 ,14,15,18)/t7-/m1/s1; HZXBKRVXTGQUNC-SSDOTTSWSA-N |
CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21; CC1 CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[C@@H ]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[CH ]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23; C[C@ @H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23 |
(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone |
| 46419 |  WXG |
1 | C11 H13 N5 O S | InChI=1S/C11H13N5OS/c17-8 -2-1-3-16(8)4-5-18-11-9-1 0(13-6-12-9)14-7-15-11/h6 -7H,1-5H2,(H,12,13,14,15); OYAIJZAKIFCNCV-UHFFFAOYSA-N |
O=C1CCCN1CCSc2ncnc3[nH]cnc23; c1[nH]c2c( n1)c(ncn2)SCCN3CCCC3=O; c1(ncnc2ncnc12)S CCN3C(=O)CCC3 |
1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one |
| 46420 |  WXH CHEMBL5570377 |
2 | C19 H17 F3 N4 O S | InChI=1S/C19H17F3N4OS/c20 -19(21,22)10-25-18(27)16- 6-14(9-28-16)13-4-12-5-15 (26-17(12)24-8-13)11-2-1- 3-23-7-11/h2,4-6,8-9,23H, 1,3,7,10H2,(H,24,26)(H,25 ,27); BEWNDCDAXDFYBH-UHFFFAOYSA-N |
FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c 2)C4=CCCNC4; FC(F)(F)CNC(=O)c1cc(cs1)c1c nc2[NH]c(cc2c1)C1=CCCNC1; c1c2cc([nH]c2n cc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4 |
(4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide |
| 46421 |  WXJ |
1 | C14 H12 N6 O | InChI=1S/C14H12N6O/c15-7- 10-1-3-11(4-2-10)21-6-5-2 0-9-19-13(16)12-14(20)18- 8-17-12/h1-4,8-9H,5-6,16H 2; CBAGAAVPVKUMPM-UHFFFAOYSA-N |
Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13; c1cc(c cc1C#N)OCCn2cnc(c-3ncnc23)N; c3c(OCCN1C= 2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N |
4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile |
| 46422 |  WXK |
1 | C11 H12 N4 O4 S | InChI=1S/C11H12N4O4S/c1-1 1(2-3-11)15-20(18,19)6-4- 7-8(12-5-6)13-10(17)14-9( 7)16/h4-5,15H,2-3H2,1H3,( H2,12,13,14,16,17); CSGYXQGPYNFEFB-UHFFFAOYSA-N |
CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3 c2; CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O) c2c1; CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O )NC3=O |
N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide |
| 46423 |  WXL CHEMBL5424854 |
1 | C18 H19 Cl N6 O4 P | InChI=1S/C18H18ClN6O4P/c1 9-12-3-4-14-11(7-12)8-13( 21-14)9-25-10-24(5-1-2-6- 30(27,28)29)16-15(25)17(2 6)23-18(20)22-16/h1-4,7-8 ,10,21H,5-6,9H2,(H4-,20,2 2,23,26,27,28,29)/p+1/b2- 1-; JSTMWLOUXSFOCX-UPHRSURJSA-O |
NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C \C=C/C[P](O)(O)=O)C(=O)N1; c1cc2c(cc1Cl) cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=C CP(=O)(O)O; NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)c c4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1; O=P (O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH ]2)c2C(=O)NC(N)=Nc21; c1cc2c(cc1Cl)cc([n H]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP( =O)(O)O |
[(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid |
| 46424 |  WXM |
2 | C12 H17 B N O6 S | InChI=1S/C12H17BNO6S/c15- 11(7-9-2-1-5-21-9)14-10-4 -3-8(6-12(16)17)20-13(10, 18)19/h1-2,5,8,10,18-19H, 3-4,6-7H2,(H,14,15)(H,16, 17)/q-1/t8-,10-/m0/s1; ZHOJKQMRDCUTLH-WPRPVWTQSA-N |
[B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O )O; OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B -](O)(O)O1; [B-]1([C@H](CC[C@H](O1)CC(=O )O)NC(=O)Cc2cccs2)(O)O; OC(=O)C[C@@H]1CC [C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1 |
2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid |
| 46425 |  WXN |
1 | C20 H31 N3 | InChI=1S/C20H31N3/c1-21-1 9-11-7-10-18-17(14-22-20( 18)19)15-23(2)13-12-16-8- 5-3-4-6-9-16/h7,10-11,14, 16,21-22H,3-6,8-9,12-13,1 5H2,1-2H3; BPPWCTYSUCXUIN-UHFFFAOYSA-N |
CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3; CNc1 cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12 |
3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine; 3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine |
| 46426 |  WXO |
1 | C13 H16 N4 O4 S | InChI=1S/C13H16N4O4S/c18- 12-10-7-9(8-14-11(10)15-1 3(19)16-12)22(20,21)17-5- 3-1-2-4-6-17/h7-8H,1-6H2, (H2,14,15,16,18,19); LLNQFWFHQRNMTN-UHFFFAOYSA-N |
O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCC C3; c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3C CCCCC3; O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N 1CCCCCC1 |
6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione |
| 46427 |  WXP |
5 | C38 H24 Fe N4 | InChI=1S/C38H24N4.Fe/c1-4 -10-25(11-5-1)36-30-18-16 -28(39-30)24-29-17-19-31( 40-29)37(26-12-6-2-7-13-2 6)33-21-23-35(42-33)38(27 -14-8-3-9-15-27)34-22-20- 32(36)41-34;/h1-24H;/q-2; +2/b28-24-,29-24-,36-30-, 36-32-,37-31-,37-33-,38-3 4-,38-35-;; RLGQLJRFCYPMST-ZBSPJBKZSA-N |
c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C =C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9 )c1ccccc1; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C( =C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15 )c8ccccc8)c9ccccc9; [Fe]1n2c3ccc2C(=C4C= CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C =C7)[N@]15)c8ccccc8)c9ccccc9 |
5,10,15-Triphenylporphyrin cpntaining FE |
| 46428 |  WXQ |
2 | C23 H21 N5 O2 | InChI=1S/C23H21N5O2/c1-4- 18(29)27-16-9-5-15(6-10-1 6)21-19(14-7-11-17(30-3)1 2-8-14)20-22(24)25-13-26- 23(20)28(21)2/h4-13H,1H2, 2-3H3,(H,27,29)(H2,24,25, 26); PVEZIQYTTJVILM-UHFFFAOYSA-N |
C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1 ccc(OC)cc1; COc1ccc(cc1)c2c(n(C)c3ncnc(N )c23)c4ccc(NC(=O)C=C)cc4; Cn1c(c(c2c1ncn c2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C |
N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide |
| 46429 |  WXR |
1 | C21 H31 N3 O | InChI=1S/C21H31N3O/c1-23( 13-12-17-8-5-3-4-6-9-17)1 5-18-14-22-21-19(18)10-7- 11-20(21)24(2)16-25/h7,10 -11,14,16-17,22H,3-6,8-9, 12-13,15H2,1-2H3; QISLTHXRTOUKIF-UHFFFAOYSA-N |
CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3N(C)C=O; CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C =O |
N-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1H-indol-7-yl]-N-methyl-methanamide |
| 46430 |  WXS ZINC000222377450 |
1 | C10 H8 N4 O3 S | InChI=1S/C10H8N4O3S/c1-5- 6(17-10(15)16-5)2-18-9-7- 8(12-3-11-7)13-4-14-9/h3- 4H,2H2,1H3,(H,11,12,13,14 ); IKONPSAKEQUJQO-UHFFFAOYSA-N |
CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2; CC1 =C(CSc2ncnc3[nH]cnc23)OC(=O)O1; c2(c1c(n cn1)ncn2)SCC3=C(C)OC(=O)O3 |
4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one |
| 46431 |  WXT |
1 | C16 H24 N6 O | InChI=1S/C16H24N6O/c1-10( 2)11(7-17-15(23)16(3)5-4- 6-16)22-14-12-13(19-8-18- 12)20-9-21-14/h8-11H,4-7H 2,1-3H3,(H,17,23)(H2,18,1 9,20,21,22)/t11-/m1/s1; RZITUVZKCFWKQP-LLVKDONJSA-N |
CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)n cn2; CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c ([nH]cn3)ncn2; CC(C)[C@@H](CNC(=O)C1(C)C CC1)Nc2ncnc3[nH]cnc23; CC1(CCC1)C(=O)NCC (Nc1ncnc2[NH]cnc21)C(C)C; CC(C)[CH](CNC( =O)C1(C)CCC1)Nc2ncnc3[nH]cnc23 |
1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide |
| 46432 |  WXU |
2 | C5 H8 O4 | InChI=1S/C5H8O4/c1-5(2,9) 3(6)4(7)8/h9H,1-2H3,(H,7, 8); DNOPJXBPONYBLB-UHFFFAOYSA-N |
CC(C)(C(=O)C(=O)O)O; CC(C)(O)C(=O)C(O)=O ; O=C(O)C(=O)C(C)(C)O |
3-hydroxy-3-methyl-2-oxobutanoic acid |
| 46433 |  WXV ZINC000058650792 |
2 | C18 H23 N7 O3 S | InChI=1S/C18H23N7O3S/c1-1 9-17(26)15-13-5-4-11-10-2 0-18(22-14(11)16(13)24(2) 23-15)21-12-6-8-25(9-7-12 )29(3,27)28/h4-5,10,12H,6 -9H2,1-3H3,(H,19,26)(H,20 ,21,22); MIDIIMBLQHSLFO-UHFFFAOYSA-N |
CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC 4)S(=O)(=O)C; O=S(=O)(N4CCC(Nc3nc2c1n(nc (C(=O)NC)c1ccc2cn3)C)CC4)C; CNC(=O)c1nn( C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc 23 |
N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE |
| 46434 |  WXW CHEMBL5565539 |
1 | C46 H54 N6 O7 | InChI=1S/C46H54N6O7/c1-3- 58-39-16-10-15-34-28-48-3 5-21-17-31(18-22-35)26-37 (44(55)47-2)50-45(56)38(2 5-30-11-6-4-7-12-30)51-46 (57)42(33-13-8-5-9-14-33) 52-40(53)27-32-19-23-36(2 4-20-32)49-41(54)29-59-43 (34)39/h4-18,21-22,32,36- 38,42,48H,3,19-20,23-29H2 ,1-2H3,(H,47,55)(H,49,54) (H,50,56)(H,51,57)(H,52,5 3)/t32-,36-,37-,38+,42+/m 0/s1; SRUXQNNPEVMXJL-OPWBMBNNSA-N |
CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc 4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC (=O)COc12)c6ccccc6)C(=O)NC)cc3; CCOc1ccc c2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C (=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5) c6ccccc6; CCOc1cccc2CNc3ccc(C[CH](NC(=O) [CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(C C5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3; CCO c1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H]( C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2 )C(=O)NC)Cc5ccccc5)c6ccccc6 |
(13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide; 4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME |
| 46435 |  WXX |
1 | C18 H28 N6 O | InChI=1S/C18H28N6O/c1-2-1 4(23-17-15-11-22-24-18(15 )21-12-20-17)10-19-16(25) 9-8-13-6-4-3-5-7-13/h11-1 4H,2-10H2,1H3,(H,19,25)(H 2,20,21,22,23,24)/t14-/m1 /s1; HCXYCGJASBHJRP-CQSZACIVSA-N |
CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3 ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3 [nH]ncc23; CC[CH](CNC(=O)CCC1CCCCC1)Nc2n cnc3[nH]ncc23; CCC(CNC(=O)CCC1CCCCC1)Nc1 ncnc2[NH]ncc12 |
3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide |
| 46436 |  WXY |
1 | C16 H20 N4 O | InChI=1S/C16H20N4O/c21-15 (13-12-5-9-17-14(12)19-11 -18-13)20-10-4-8-16(20)6- 2-1-3-7-16/h5,9,11H,1-4,6 -8,10H2,(H,17,18,19); VQJWUFYETGKQGL-UHFFFAOYSA-N |
O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34; c1c [nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4; C4CC C3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4 |
(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
| 46437 |  WXZ |
1 | C17 H15 Cl O2 | InChI=1S/C17H15ClO2/c18-1 4-8-6-11(7-9-14)13-5-4-12 -2-1-3-15(17(19)20)16(12) 10-13/h4-10,15H,1-3H2,(H, 19,20)/t15-/m1/s1; HMSUYCUFTVOQJG-OAHLLOKOSA-N |
OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; O C(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3; c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; c1 cc(ccc1c2ccc3c(c2)[C@@H](CCC3)C(=O)O)Cl; Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O |
(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid |
| 46438 |  WY0 CHEMBL4095257 |
7 | C20 H19 N3 O4 | InChI=1S/C20H19N3O4/c1-2- 13-18(24)23(19(25)22-13)1 2-6-7-16(21-10-12)27-15-5 -3-4-14-17(15)20(8-9-20)1 1-26-14/h3-7,10,13H,2,8-9 ,11H2,1H3,(H,22,25)/t13-/ m1/s1; XOWFIAMSTPQWIU-CYBMUJFWSA-N |
CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(C C5)c34)nc2; CC[C@@H]1C(=O)N(C(=O)N1)c2cc c(nc2)Oc3cccc4c3C5(CC5)CO4; CC[C@H]1NC(= O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2; CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3 C5(CC5)CO4 |
(5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione |
| 46439 |  WY1 CHEMBL295416 DB20300 ZINC000000001963 |
16 | C14 H14 Cl N3 O2 S | InChI=1S/C14H14ClN3O2S/c1 -8-4-3-5-10(9(8)2)16-12-6 -11(15)17-14(18-12)21-7-1 3(19)20/h3-6H,7H2,1-2H3,( H,19,20)(H,16,17,18); SZRPDCCEHVWOJX-UHFFFAOYSA-N |
Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl; Cc1 cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C; O=C(O) CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C |
2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID |
| 46440 |  WY2 DB03970 ZINC000031976933 |
2 | C15 H13 N3 O4 S2 | InChI=1S/C15H13N3O4S2/c19 -13(20)7-4-16-9(14(21)22) 6-23-12(7)8-5-18-10-2-1-3 -11(10)24-15(18)17-8/h4-5 ,12H,1-3,6H2,(H,19,20)(H, 21,22)/t12-/m1/s1; CHNMLWCTGYMVFH-GFCCVEGCSA-N |
OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34) n2)C(O)=O; O=C(O)C1=NC=C(C(=O)O)C(SC1)c2 nc3sc4c(n3c2)CCC4; c1c(nc2n1c3c(s2)CCC3) C4C(=CN=C(CS4)C(=O)O)C(=O)O; OC(=O)C1=NC =C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O ; c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4 )C(=O)O)C(=O)O |
(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID |
| 46441 |  WY3 CHEMBL2104575 DB20195 ZINC000024177975 |
1 | C14 H15 N O4 | InChI=1S/C14H15NO4/c16-11 -1-2-12-10(7-14(17)19-13( 12)8-11)9-15-3-5-18-6-4-1 5/h1-2,7-8,16H,3-6,9H2; LLQWUZKGZZNBKG-UHFFFAOYSA-N |
c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3; Oc1ccc2 C(=CC(=O)Oc2c1)CN3CCOCC3 |
7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE |
| 46442 |  WY4 ZINC000024768593 |
2 | C13 H13 N3 O4 S | InChI=1S/C13H13N3O4S/c17- 5-8-3-14-10(13(18)19)7-21 -12(8)9-4-16-1-2-20-6-11( 16)15-9/h3-5,12H,1-2,6-7H 2,(H,18,19)/t12-/m1/s1; CTKODGPKPNVQNS-GFCCVEGCSA-N |
OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2 ; OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOC c3n2; O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2) CCOC3; c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O )O)C=O; c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3 )C(=O)O)C=O |
7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID |
| 46443 |  WY5 CHEMBL4449685 |
4 | C25 H26 O5 | InChI=1S/C25H26O5/c1-13-8 -18-19(25(4,5)7-6-24(18,2 )3)11-15(13)16-9-14-10-17 (22(27)28)23(29)30-21(14) 12-20(16)26/h8-12,26H,6-7 H2,1-5H3,(H,27,28); UYPOSIGCFZMVDD-UHFFFAOYSA-N |
Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O) O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc4C=C(C (O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C |
7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid |
| 46444 |  WY6 |
1 | C18 H22 N6 O | InChI=1S/C18H22N6O/c1-2-1 4(24-15(25)9-8-13-6-4-3-5 -7-13)10-19-17-16-18(21-1 1-20-16)23-12-22-17/h3-7, 11-12,14H,2,8-10H2,1H3,(H ,24,25)(H2,19,20,21,22,23 )/t14-/m0/s1; CYMALXAWPAIOPB-AWEZNQCLSA-N |
CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3 ccccc3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(= O)CCc3ccccc3; CCC(CNc1c2c(nc[nH]2)ncn1)N C(=O)CCc3ccccc3; CCC(NC(=O)CCc1ccccc1)CN c1ncnc2nc[NH]c12; CC[CH](CNc1ncnc2nc[nH] c12)NC(=O)CCc3ccccc3 |
3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide |
| 46445 |  WY7 |
1 | C13 H10 N6 O2 | InChI=1S/C13H10N6O2/c14-1 2-11-13(16-6-15-11)19(7-1 7-12)5-8-4-10(21-18-8)9-2 -1-3-20-9/h1-4,6-7H,5,14H 2; VMYKOOSLEPKKOO-UHFFFAOYSA-N |
c1cc(oc1)c2cc(no2)Cn3cnc(c-4ncnc34)N; Nc 1ncn(Cc2cc(on2)c3occc3)c4ncnc14; c4(CN2C =NC(=C1N=CN=C12)N)cc(c3ccco3)on4 |
3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine |
| 46446 |  WY8 |
9 | C21 H23 F2 N9 O8 P2 S2 | InChI=1S/C21H23F2N9O8P2S2 /c22-11-8-1-9(31-6-30-14- 19(31)27-5-28-20(14)33)15 (11)39-42(35,44)37-3-10-1 6(40-41(34,43)36-2-8)12(2 3)21(38-10)32-7-29-13-17( 24)25-4-26-18(13)32/h4-12 ,15-16,21H,1-3H2,(H,34,43 )(H,35,44)(H2,24,25,26)(H ,27,28,33)/t8-,9-,10-,11- ,12-,15+,16-,21-,41-,42-/ m1/s1; VEWJXUHPZNDXNI-YGFQTLPJSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O [CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3 F)C[CH]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1) n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP (=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; c1nc(c 2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3) CO[P@](=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F )CO[P@](=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S )(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O )O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc6 7 |
9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
| 46447 |  WY9 CHEMBL4081326 |
8 | C18 H19 N3 O4 | InChI=1S/C18H19N3O4/c1-4- 14-17(22)21(18(23)20-14)1 2-6-8-16(19-10-12)25-13-7 -5-11(2)15(9-13)24-3/h5-1 0,14H,4H2,1-3H3,(H,20,23) /t14-/m1/s1; AMAOXEGBJHLCSF-CQSZACIVSA-N |
CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3ccc (c(c3)OC)C; CCC1C(=O)N(C(=O)N1)c2ccc(nc2 )Oc3ccc(c(c3)OC)C; CC[C@H]1NC(=O)N(C1=O) c2ccc(Oc3ccc(C)c(OC)c3)nc2; CC[CH]1NC(=O )N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2 |
(5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione |
| 46448 |  WYA |
1 | C14 H12 N8 O | InChI=1S/C14H12N8O/c1-21( 10-3-2-9-12(18-10)16-5-4- 15-9)8-11-19-20-13-14(23) 17-6-7-22(11)13/h2-7H,8H2 ,1H3,(H,17,23); SJNJEBJSEDWSOJ-UHFFFAOYSA-N |
CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4; C N(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3; c3c( N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4 |
3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one |
| 46449 |  WYB CHEMBL1201266 DB06794 ZINC000002000707 |
1 | C11 H6 Cl N3 O6 | InChI=1S/C11H6ClN3O6/c12- 7-5(14-8(16)10(18)19)1-4( 3-13)2-6(7)15-9(17)11(20) 21/h1-2H,(H,14,16)(H,15,1 7)(H,18,19)(H,20,21); RVGLGHVJXCETIO-UHFFFAOYSA-N |
OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C# N; Clc1c(cc(cc1NC(=O)C(=O)O)C#N)NC(=O)C( =O)O; c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C (=O)O)C#N |
2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid); Lodoxamide |
| 46450 |  WYC |
4 | C18 H12 Cl F6 N O3 S | InChI=1S/C18H12ClF6NO3S/c 19-12-1-2-14(13(6-12)16(2 8)29)26-15(27)8-30-7-9-3- 10(17(20,21)22)5-11(4-9)1 8(23,24)25/h1-6H,7-8H2,(H ,26,27)(H,28,29); KDPCUGVFKIBQOY-UHFFFAOYSA-N |
c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2) C(F)(F)F)C(F)(F)F; OC(=O)c1cc(Cl)ccc1NC( =O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F |
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid |
| 46451 |  WYD |
2 | C30 H43 N5 O11 | InChI=1S/C30H43N5O11/c1-3 -10-42-29-23(32-17(2)38)2 5(40)27(22(15-37)45-29)46 -30-26(41)28(24(39)21(14- 36)44-30)43-16-20-13-35(3 4-33-20)12-19-7-4-6-18(11 -19)8-5-9-31/h4,6-7,11,13 ,21-30,36-37,39-41H,3,9-1 0,12,14-16,31H2,1-2H3,(H, 32,38)/t21-,22-,23-,24+,2 5-,26-,27-,28+,29-,30+/m1 /s1; UZRLHTZEARMTAQ-JSXKIBNASA-N |
CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO) O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O) C; CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO )[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3 )[CH]2O)[CH](O)[CH]1NC(C)=O; CCCOC1C(C(C (C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C c4cccc(c4)C#CCN)O)O)NC(=O)C; CCCO[C@@H]1 O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H] (O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@ H]2O)[C@H](O)[C@H]1NC(C)=O |
~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide |
| 46452 |  WYE CHEMBL1094017 ZINC000049072859 |
1 | C22 H22 N4 O4 | InChI=1S/C22H22N4O4/c1-24 -5-7-26(8-6-24)15-3-4-23- 22-19(15)13(12-25(22)2)9- 18-21(29)20-16(28)10-14(2 7)11-17(20)30-18/h3-4,9-1 2,27-28H,5-8H2,1-2H3/b18- 9-; RLZIWQDVHJTWEF-NVMNQCDNSA-N |
Cn1cc(c2c1nccc2N3CCN(CC3)C)C=C4C(=O)c5c( cc(cc5O4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(\ C=C4/Oc5cc(O)cc(O)c5C4=O)c23; Cn1cc(c2c1 nccc2N3CCN(CC3)C)/C=C\4/C(=O)c5c(cc(cc5O 4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5c c(O)cc(O)c5C4=O)c23 |
(2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one |
| 46453 |  WYF ZINC000043206121 |
1 | C21 H18 N2 O5 | InChI=1S/C21H18N2O5/c1-27 -12-2-3-15-13(8-12)14(16- 10-22-4-5-23(15)16)9-19-2 1(26)20-17(25)6-11(24)7-1 8(20)28-19/h2-3,6-9,22,24 -25H,4-5,10H2,1H3/b19-9-; HUEDLQSVQCSQPS-OCKHKDLRSA-N |
O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n 4c3CNCC4; COc1ccc2c(c1)c(c3n2CCNC3)/C=C\ 4/C(=O)c5c(cc(cc5O4)O)O; COc1ccc2n3CCNCc 3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1; COc1ccc 2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4) O)O; COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc( O)c5C4=O)c2c1 |
(2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one |
| 46454 |  WYG |
1 | C12 H14 N4 O3 | InChI=1S/C12H14N4O3/c17-1 0(18)5-8-6-16(3-4-19-8)12 -9-1-2-13-11(9)14-7-15-12 /h1-2,7-8H,3-6H2,(H,17,18 )(H,13,14,15)/t8-/m1/s1; PRFABXNJKOXNTN-MRVPVSSYSA-N |
c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3; c1c[nH ]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; c1c[nH]c2 c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O; OC(=O)C [CH]1CN(CCO1)c2ncnc3[nH]ccc23; OC(=O)C[C @@H]1CN(CCO1)c2ncnc3[nH]ccc23 |
[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid |
| 46455 |  WYH CHEMBL269236 ZINC000019418965 |
5 | C11 H12 N2 | InChI=1S/C11H12N2/c1-2-4- 10-8(3-1)9-5-6-12-7-11(9) 13-10/h1-4,12-13H,5-7H2; CFTOTSJVQRFXOF-UHFFFAOYSA-N |
C1Cc2c(CN1)[nH]c3ccccc23; c1ccc2c(c1)c3c ([nH]2)CNCC3 |
2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
| 46456 |  WYI ZINC000169702584 |
2 | C27 H36 N10 O3 | InChI=1S/C27H36N10O3/c1-2 7(2,3)21-12-22(35-36(21)4 )31-23-19-14-29-34-24(19) 33-25(32-23)30-20(17-8-6- 5-7-9-17)16-40-26(38)37-1 0-11-39-18(13-28)15-37/h5 -9,12,14,18,20H,10-11,13, 15-16,28H2,1-4H3,(H3,29,3 0,31,32,33,34,35)/t18-,20 +/m1/s1; GBYIGABHIVTTLD-QUCCMNQESA-N |
CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C @@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5; Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3 )c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C; CC(C )(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC( =O)N1CC(CN)OCC1)c1ccccc1; CC(C)(C)c1cc(n n1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC( C4)CN)c5ccccc5; Cn1nc(Nc2nc(N[C@@H](COC( =O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc2 5)cc1C(C)(C)C |
(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate |
| 46457 |  WYJ |
1 | C16 H18 N4 O2 | InChI=1S/C16H18N4O2/c1-10 -6-20(7-11(8-21)22-10)16- 14-12-4-2-3-5-13(12)19-15 (14)17-9-18-16/h2-5,9-11, 21H,6-8H2,1H3,(H,17,18,19 )/t10-,11+/m1/s1; SSHCMXMCAMBDLI-MNOVXSKESA-N |
CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2; C [C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c 3ncn2; C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c 4ccccc4c23; c4cc2c(c1c(ncnc1n2)N3CC(C)OC (CO)C3)cc4; C[C@@H]1CN(C[C@@H](CO)O1)c2n cnc3[nH]c4ccccc4c23 |
[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol |
| 46458 |  WYK |
0 | C6 H14 N4 O3 | InChI=1S/C6H14N4O3/c7-4(5 (12)13)1-3(11)2-10-6(8)9/ h3-4,11H,1-2,7H2,(H,12,13 )(H4,8,9,10)/t3-,4-/m0/s1; OPCBKDJCJYBGTQ-IMJSIDKUSA-N |
[H]/N=C(/N)\NC[C@H](C[C@@H](C(=O)O)N)O; C(C(CNC(=N)N)O)C(C(=O)O)N; N[CH](C[CH](O )CNC(N)=N)C(O)=O; N[C@@H](C[C@H](O)CNC(N )=N)C(O)=O |
(2S,4S)-4-hydroxy-L-arginine; (2S,4S)-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid |
| 46459 |  WYL |
6 | C50 H62 N14 O6 S2 | InChI=1S/C50H62N14O6S2/c1 -29(2)42(47(68)63-25-34(6 6)22-38(63)46(67)55-37(27 -65)32-11-13-33(14-12-32) 43-31(4)54-28-71-43)64-26 -40(58-60-64)69-21-7-6-18 -61-19-9-20-62(30(3)24-61 )49-53-17-15-36(56-49)45- 57-48(70-59-45)50(5)16-8- 10-39-41(50)35(23-51)44(5 2)72-39/h11-15,17,26,28-3 0,34,37-38,42,65-66H,6-10 ,16,18-22,24-25,27,52H2,1 -5H3,(H,55,67)/t30-,34+,3 7-,38-,42-,50-/m0/s1; DQRZNYPHOWVXPQ-YDUPODKQSA-N |
Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H ]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OC CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7) [C@]8(CCCc9c8c(c(s9)N)C#N)C)O; CC(C)[CH] (n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4 noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C( =O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(c c8)c9scnc9C; Cc1c(scn1)c2ccc(cc2)C(CO)NC (=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN 5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9 c8c(c(s9)N)C#N)C)O; CC(C)[C@H](n1cc(OCCC CN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[ C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C [C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8 )c9scnc9C |
(2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 46460 |  WYN CHEMBL1893890 ZINC000000900717 |
2 | C12 H15 N2 O3 P S | InChI=1S/C12H15N2O3PS/c1- 3-15-18(19,16-4-2)17-12-9 -13-10-7-5-6-8-11(10)14-1 2/h5-9H,3-4H2,1-2H3; JYQUHIFYBATCCY-UHFFFAOYSA-N |
CCOP(=S)(OCC)Oc1cnc2ccccc2n1; CCO[P](=S) (OCC)Oc1cnc2ccccc2n1 |
quinalphos; O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate |
| 46461 |  WYO |
1 | C14 H16 Cl2 O3 | InChI=1S/C14H16Cl2O3/c15- 12-6-5-10(7-13(12)16)19-8 -9-3-1-2-4-11(9)14(17)18/ h5-7,9,11H,1-4,8H2,(H,17, 18)/t9-,11-/m0/s1; QHYRPWZFRRIKQC-ONGXEEELSA-N |
c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl) Cl; OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(C l)c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl; O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; OC(=O) [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2 |
(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid |
| 46462 |  WYP |
2 | C34 H20 Fe N4 | InChI=1S/C34H20N4.Fe/c1-2 -26-27-17-19-31(37-27)33( 22-9-5-3-6-10-22)29-15-13 -24(35-29)21-25-14-16-30( 36-25)34(23-11-7-4-8-12-2 3)32-20-18-28(26)38-32;/h 1,3-21H;/q-2;+2/b24-21-,2 5-21-,27-26-,28-26-,33-29 -,33-31-,34-30-,34-32-;; REUZHWAQZCOEAH-GGYHVSAHSA-N |
C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n 6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc( n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5; C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe] 5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccc cc1 |
5-Ethynyl-10,20-diphenylporphyrin containing FE |
| 46463 |  WYQ CHEMBL4557100 ZINC000072271711 |
8 | C21 H27 N5 O6 S | InChI=1S/C21H27N5O6S/c1-6 -8-15-17-18(26(5)24-15)20 (27)23-19(22-17)14-11-13( 9-10-16(14)31-7-2)33(29,3 0)25-21(28)32-12(3)4/h9-1 2H,6-8H2,1-5H3,(H,25,28)( H,22,23,27); RGTRFWTZGHUUBF-UHFFFAOYSA-N |
O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N 1)n(nc2CCC)C)c(OCC)cc3; CCCc1c2c(n(n1)C) C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O) OC(C)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(c cc3OCC)[S](=O)(=O)NC(=O)OC(C)C |
propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate |
| 46464 |  WYR |
1 | C34 H46 F N5 O7 | InChI=1S/C34H46FN5O7/c1-2 0(2)16-27(31(43)38-26(18- 24-14-15-36-30(24)42)29(4 1)33(45)37-21(3)4)39-32(4 4)28(17-22-10-12-25(35)13 -11-22)40-34(46)47-19-23- 8-6-5-7-9-23/h5-13,20-21, 24,26-29,41H,14-19H2,1-4H 3,(H,36,42)(H,37,45)(H,38 ,43)(H,39,44)(H,40,46)/t2 4-,26-,27-,28-,29+/m0/s1; BQVFQZWCCRSJJV-MZCDCCSRSA-N |
Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C C(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC 1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2c cc(cc2)F)NC(=O)OCc3ccccc3; CC(C)C[C@H](N C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2 )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C (=O)NC(C)C; CC(C)C[CH](NC(=O)[CH](Cc1ccc (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH] 3CCNC3=O)[CH](O)C(=O)NC(C)C; CC(C)CC(C(= O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C( Cc2ccc(cc2)F)NC(=O)OCc3ccccc3 |
N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide; GSK3487016A |
| 46465 |  WYS CHEMBL261919 ZINC000000896311 |
2 | C10 H14 N O5 P S | InChI=1S/C10H14NO5PS/c1-3 -14-17(18,15-4-2)16-10-7- 5-9(6-8-10)11(12)13/h5-8H ,3-4H2,1-2H3; LCCNCVORNKJIRZ-UHFFFAOYSA-N |
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O; CCO[P]( =S)(OCC)Oc1ccc(cc1)[N](=O)=O; S=P(Oc1ccc (cc1)N(=O)=O)(OCC)OCC |
parathion; O,O-diethyl O-(4-nitrophenyl) phosphorothioate |
| 46466 |  WYT CHEMBL4303523 ZINC000068711428 |
2 | C25 H29 Cl N6 O3 | InChI=1S/C25H29ClN6O3/c1- 4-23(33)28-17-6-5-7-19(14 -17)35-24-20(26)16-27-25( 30-24)29-21-9-8-18(15-22( 21)34-3)32-12-10-31(2)11- 13-32/h5-9,14-16H,4,10-13 H2,1-3H3,(H,28,33)(H,27,2 9,30); SDGJBAUIGHSMRI-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN( C)CC4)ncc2Cl)c1; CCC(=O)Nc1cccc(c1)Oc2c( cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl |
~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide |
| 46467 |  WYU |
2 | C22 H26 N8 O S | InChI=1S/C22H26N8OS/c1-13 -12-25-8-4-10-30(13)21-26 -9-6-15(27-21)19-28-20(31 -29-19)22(2)7-3-5-16-17(2 2)14(11-23)18(24)32-16/h6 ,9,13,25H,3-5,7-8,10,12,2 4H2,1-2H3/t13-,22-/m0/s1; ITTALXOYNGAVCQ-XMHCIUCPSA-N |
C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(C CCc5c4c(c(s5)N)C#N)C; CC1CNCCCN1c2nccc(n 2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C; C[C H]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc 5sc(N)c(C#N)c45; C[C@H]1CNCCCN1c2nccc(n2 )c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45 |
(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile |
| 46468 |  WYV DB02180 |
3 | C35 H62 N7 O17 P3 S | InChI=1S/C35H62N7O17P3S/c 1-4-5-6-7-8-9-10-11-12-13 -14-15-26(44)63-19-18-37- 25(43)16-17-38-33(47)30(4 6)35(2,3)21-56-62(53,54)5 9-61(51,52)55-20-24-29(58 -60(48,49)50)28(45)34(57- 24)42-23-41-27-31(36)39-2 2-40-32(27)42/h22-24,28-3 0,34,45-46H,4-21H2,1-3H3, (H,37,43)(H,38,47)(H,51,5 2)(H,53,54)(H2,36,39,40)( H2,48,49,50)/t24-,28-,29- ,30?,34-/m1/s1; DUAFKXOFBZQTQE-XVDJLSDJSA-N |
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn c3c2ncnc3N)O)OP(=O)(O)O)O; n1c(c2c(nc1)n (cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC (NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O )O3)OP(O)(O)=O)O)N; CCCCCCCCCCCCCC(=O)SC CNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[ P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O )(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC( =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)( =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@ @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCC CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C) (C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@ H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O )O |
myristoyl coenzyme A; ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate |
| 46469 |  WYW CHEMBL1553726 ZINC000002014879 |
1 | C12 H16 N3 O3 P S | InChI=1S/C12H16N3O3PS/c1- 3-16-19(20,17-4-2)18-12-1 3-10-15(14-12)11-8-6-5-7- 9-11/h5-10H,3-4H2,1-2H3; AMFGTOFWMRQMEM-UHFFFAOYSA-N |
CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2; CCOP( =S)(OCC)Oc1ncn(n1)c1ccccc1; CCOP(=S)(OCC )Oc1ncn(n1)c2ccccc2 |
triazophos; O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate |
| 46470 |  WYX CHEMBL5303523 ZINC000219417128 |
4 | C21 H24 N8 O | InChI=1S/C21H24N8O/c1-27- 17-6-4-3-5-16(17)20(30)28 (2)18-12-23-21(26-19(18)2 7)25-14-11-24-29(13-14)15 -7-9-22-10-8-15/h3-6,11-1 3,15,22H,7-10H2,1-2H3,(H, 23,25,26); LKOFXMLMYKWELM-UHFFFAOYSA-N |
CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCN CC5)ncc13; CN1c2ccccc2C(=O)N(c3c1nc(nc3) Nc4cnn(c4)C5CCNCC5)C |
5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46471 |  WYY |
1 | C14 H18 N4 O2 | InChI=1S/C14H18N4O2/c19-1 2(20)4-3-10-2-1-7-18(8-10 )14-11-5-6-15-13(11)16-9- 17-14/h5-6,9-10H,1-4,7-8H 2,(H,19,20)(H,15,16,17)/t 10-/m0/s1; ADFCTPSWZLLXQI-JTQLQIEISA-N |
c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; OC (=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23; OC( =O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23; c1 3c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3; c1c[nH] c2c1c(ncn2)N3CCC[C@H](C3)CCC(=O)O |
3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid |
| 46472 |  WYZ CHEMBL5573586 |
2 | C21 H21 N3 O7 S2 | InChI=1S/C21H21N3O7S2/c22 -32(27,28)19-8-6-16(7-9-1 9)13-24(33(29,30)20-5-2-1 0-23-12-20)14-17-3-1-4-18 (11-17)31-15-21(25)26/h1- 12H,13-15H2,(H,25,26)(H2, 22,27,28); BUKOXPGUCJWGKN-UHFFFAOYSA-N |
c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)S(=O)( =O)N)S(=O)(=O)c3cccnc3; c1cc(cc(c1)OCC(= O)O)C[N@](Cc2ccc(cc2)S(=O)(=O)N)S(=O)(=O )c3cccnc3; N[S](=O)(=O)c1ccc(CN(Cc2cccc( OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1 |
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid; 2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid |
| 46473 |  WZ0 CHEMBL251680 DB11390 ZINC000000608284 |
1 | C14 H16 Cl O5 P S | InChI=1S/C14H16ClO5PS/c1- 4-17-21(22,18-5-2)20-10-6 -7-11-9(3)13(15)14(16)19- 12(11)8-10/h6-8H,4-5H2,1- 3H3; BXNANOICGRISHX-UHFFFAOYSA-N |
CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl ; CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2 c1)C; CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(C l)=C2C |
coumaphos; O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate |
| 46474 |  WZ1 |
0 | C13 H24 O10 S | InChI=1S/C13H24O10S/c1-21 -12-10(20)11(7(17)5(3-15) 22-12)24-13-9(19)8(18)6(1 6)4(2-14)23-13/h4-20H,2-3 H2,1H3/t4-,5-,6-,7-,8+,9+ ,10+,11+,12+,13-/m1/s1; SCFDSIKLIGFXRA-ZEEOCKJESA-N |
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO) O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO )O)O)O)O; S(C1C(O)C(OC)OC(CO)C1O)C2OC(C( O)C(O)C2O)CO; COC1C(C(C(C(O1)CO)O)SC2C(C (C(C(O2)CO)O)O)O)O; CO[CH]1O[CH](CO)[CH] (O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH ]2O)[CH]1O; CO[C@H]1O[C@H](CO)[C@@H](O)[ C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[ C@@H]2O)[C@@H]1O |
methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside; Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopyranoside |
| 46475 |  WZ2 |
0 | C19 H34 O15 S | InChI=1S/C19H34O15S/c1-30 -17-15(29)16(35-19-14(28) 12(26)9(23)6(3-21)34-19)1 0(24)7(33-17)4-31-18-13(2 7)11(25)8(22)5(2-20)32-18 /h5-29H,2-4H2,1H3/t5-,6-, 7-,8-,9-,10-,11+,12+,13+, 14+,15+,16+,17+,18+,19-/m 1/s1; MECMOIIFPKBROO-OINXDFOBSA-N |
COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O )SC3C(C(C(C(O3)CO)O)O)O)O; CO[CH]1O[CH]( CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH ](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[C H]3O)[CH]1O; CO[C@@H]1[C@H]([C@H]([C@@H] ([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C @H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C @@H]([C@H](O3)CO)O)O)O)O; CO[C@H]1O[C@H] (CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@ H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@ @H](O)[C@H](O)[C@@H]3O)[C@@H]1O; S(C2C(O )C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC( C(O)C(O)C3O)CO |
methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside; Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside |
| 46476 |  WZ4 |
0 | C33 H57 N O25 S | InChI=1S/C33H57NO25S/c1-8 (38)34-14-20(44)15(39)9(3 -35)53-29(14)59-28-23(47) 17(41)10(4-36)54-32(28)58 -27-19(43)12(55-30(51-2)2 6(27)50)6-52-31-24(48)21( 45)18(42)13(56-31)7-60-33 -25(49)22(46)16(40)11(5-3 7)57-33/h9-33,35-37,39-50 H,3-7H2,1-2H3,(H,34,38)/t 9-,10-,11-,12-,13-,14-,15 -,16-,17-,18-,19-,20-,21+ ,22+,23+,24+,25+,26+,27+, 28+,29+,30-,31+,32-,33-/m 1/s1; ROKHVBHTOKKHED-VJVCVSGKSA-N |
CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O [C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H ](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@ H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C @@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC (C)=O)[C@@H]1O; CC(=O)NC1C(C(C(OC1OC2C(C (C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CS C5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO) O)O; CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[ CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]( O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH] (O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH ](O)[CH]5NC(C)=O)[CH]1O; O=C(NC5C(O)C(O) C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O) COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O )CO)CO)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@ H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@ @H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O C)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C S[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O )O)O)O)O)O)O)CO)O)O)CO)O)O |
methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside; Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE |
| 46477 |  WZ6 CHEMBL4777069 |
5 | C27 H31 F3 N2 O4 | InChI=1S/C27H31F3N2O4/c1- 6-35-11-12-36-22-15-18-17 (25(2,3)9-10-26(18,4)5)14 -21(22)32-20-8-7-16(23(33 )34)13-19(20)31-24(32)27( 28,29)30/h7-8,13-15H,6,9- 12H2,1-5H3,(H,33,34); FKCNXNPZSKIRIX-UHFFFAOYSA-N |
CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C (O)=O)C(C)(C)CCC2(C)C; CCOCCOc1cc2c(cc1n 3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C) (C)C |
1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid |
| 46478 |  WZ7 ZINC000095413916 |
2 | C11 H13 N3 O | InChI=1S/C11H13N3O/c12-11 (15)8-5-6-13-10(7-8)14-9- 3-1-2-4-9/h1-2,5-7,9H,3-4 H2,(H2,12,15)(H,13,14); NDEZMUYBKJXUGJ-UHFFFAOYSA-N |
c1cnc(cc1C(=O)N)NC2CC=CC2; c2cnc(NC1CC=C C1)cc2C(=O)N; NC(=O)c1ccnc(NC2CC=CC2)c1 |
2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide |
| 46479 |  WZ8 ZINC000206084185 |
2 | C23 H28 N8 O | InChI=1S/C23H28N8O/c1-16( 2)19-15-27-31-21(19)28-23 (32-18-8-5-10-24-14-18)29 -22(31)25-13-17-7-3-4-9-2 0(17)30-12-6-11-26-30/h3- 4,6-7,9,11-12,15-16,18,24 H,5,8,10,13-14H2,1-2H3,(H ,25,28,29)/t18-/m1/s1; LSGRZENCFIIHNV-GOSISDBHSA-N |
CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C @@H]5CCCNC5; CC(C)c1cnn2c(NCc3ccccc3n4cc cn4)nc(O[CH]5CCCNC5)nc12; CC(C)c1cnn2c(N Cc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12; CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC 5CCCNC5 |
2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine |
| 46480 |  WZ9 |
1 | C14 H13 N3 O | InChI=1S/C14H13N3O/c15-11 -7-4-8-12-13(11)16-14(18) 17(12)9-10-5-2-1-3-6-10/h 1-8H,9,15H2,(H,16,18); RSMYBWVNPVYYCQ-UHFFFAOYSA-N |
Nc1cccc2N(Cc3ccccc3)C(=O)Nc12; c1ccc(cc1 )CN2c3cccc(c3NC2=O)N |
7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one |
| 46481 |  WZA CHEMBL190628 ZINC000003975452 |
1 | C19 H27 N O5 S | InChI=1S/C19H27NO5S/c1-19 -8-7-12-13(15(19)5-6-18(1 9)21)4-3-11-9-17(25-26(20 ,22)23)16(24-2)10-14(11)1 2/h9-10,12-13,15,18,21H,3 -8H2,1-2H3,(H2,20,22,23)/ t12-,13+,15-,18-,19-/m0/s 1; RWIXFHUXVURZCZ-SSTWWWIQSA-N |
CC12CCC3c4cc(c(cc4CCC3C1CCC2O)OS(=O)(=O) N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3 [C@@H]1CC[C@@H]2O)OS(=O)(=O)N)OC; COc1cc 2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H] 3CCc2cc1O[S](N)(=O)=O; COc1cc2[CH]3CC[C] 4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O )=O; O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2 O)C3CC4)C)N |
(9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE |
| 46482 |  WZB CHEMBL425287 ZINC000013488120 |
2 | C20 H30 N2 O6 S2 | InChI=1S/C20H30N2O6S2/c1- 3-12-10-16-13(11-18(12)27 -29(21,23)24)4-5-15-14(16 )8-9-20(2)17(15)6-7-19(20 )28-30(22,25)26/h10-11,14 -15,17,19H,3-9H2,1-2H3,(H 2,21,23,24)(H2,22,25,26)/ t14-,15+,17-,19-,20-/m0/s 1; LDOGEZTUWBORPG-SSGANFLRSA-N |
CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC 4OS(=O)(=O)N)C; CCc1cc2[C@H]3CC[C@]4(C)[ C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O )O[S](N)(=O)=O; O=S(=O)(Oc1cc4c(cc1CC)C3 CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N; CCc1cc 2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@] 4([C@H]3CC[C@@H]4OS(=O)(=O)N)C; CCc1cc2[ CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S ](N)(=O)=O)O[S](N)(=O)=O |
(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE; 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE |
| 46483 |  WZC CHEMBL374721 ZINC000029133617 |
2 | C19 H27 N O5 S | InChI=1S/C19H27NO5S/c1-19 -8-7-12-13(15(19)5-6-18(1 9)25-26(20,22)23)4-3-11-9 -16(21)17(24-2)10-14(11)1 2/h9-10,12-13,15,18,21H,3 -8H2,1-2H3,(H2,20,22,23)/ t12-,13+,15-,18-,19-/m0/s 1; AOEHUXLJSHGXHN-SSTWWWIQSA-N |
COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@ @H]3CCc2cc1O)O[S](N)(=O)=O; COc1cc2[CH]3 CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S]( N)(=O)=O; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C @H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC; CC 12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O) OC; O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC 2)CCC34C)N |
(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE; 2-METHOXYESTRADIOL 17-O-SULFAMATE |
| 46484 |  WZD CHEMBL5191268 ZINC000000513005 |
4 | C12 H11 N3 O | InChI=1S/C12H11N3O/c1-2-6 -11-10(5-1)14-12(15-11)13 -8-9-4-3-7-16-9/h1-7H,8H2 ,(H2,13,14,15); VVXTVMPZTWGDLF-UHFFFAOYSA-N |
c1ccc2c(c1)[nH]c(n2)NCc3ccco3; C(Nc1[nH] c2ccccc2n1)c3occc3; c1cccc2c1nc(n2)NCc3c cco3 |
N-[(furan-2-yl)methyl]-1H-benzimidazol-2-amine |
| 46485 |  WZF |
2 | C16 H15 N3 O | InChI=1S/C16H15N3O/c17-16 -18-11-13-6-7-14(10-15(13 )19-16)20-9-8-12-4-2-1-3- 5-12/h1-7,10-11H,8-9H2,(H 2,17,18,19); OERLCDQFGMSRQW-UHFFFAOYSA-N |
Nc1ncc2ccc(OCCc3ccccc3)cc2n1; c1ccc(cc1) CCOc2ccc3cnc(nc3c2)N |
7-(2-phenylethoxy)quinazolin-2-amine |
| 46486 |  WZG |
2 | C22 H38 N7 O16 P3 S | InChI=1S/C22H38N7O16P3S/c 1-22(2,17(32)20(33)25-5-4 -13(30)24-6-7-49-3)9-42-4 8(39,40)45-47(37,38)41-8- 12-16(44-46(34,35)36)15(3 1)21(43-12)29-11-28-14-18 (23)26-10-27-19(14)29/h10 -12,15-17,21,31-32H,4-9H2 ,1-3H3,(H,24,30)(H,25,33) (H,37,38)(H,39,40)(H2,23, 26,27)(H2,34,35,36)/t12-, 15-,16-,17+,21-/m1/s1; NYNSZKVCAZNSEH-GORZOVPNSA-N |
CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[ C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; n2c nc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)( =O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O) (=O)O)O; CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2 cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O )NCCSC)O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@ @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N )O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC)O |
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
| 46487 |  WZH CHEMBL5565594 |
2 | C20 H17 N5 O4 S2 | InChI=1S/C20H17N5O4S2/c1- 12-2-4-13(5-3-12)18-16(10 -21)19(27)25-20(24-18)30- 11-17(26)23-14-6-8-15(9-7 -14)31(22,28)29/h2-9H,11H 2,1H3,(H,23,26)(H2,22,28, 29)(H,24,25,27); AIBZOXIWLFUJES-UHFFFAOYSA-N |
Cc1ccc(cc1)c2c(c(nc(n2)SCC(=O)Nc3ccc(cc3 )S(=O)(=O)N)O)C#N; Cc1ccc(cc1)c2nc(SCC(= O)Nc3ccc(cc3)[S](N)(=O)=O)nc(O)c2C#N |
2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide; 2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide |
| 46488 |  WZJ ZINC000000163149 |
0 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-4-5( 2)6(8-3)7(9)10/h5-6,8H,4H 2,1-3H3,(H,9,10)/t5-,6+/m 1/s1; KSPIYJQBLVDRRI-RITPCOANSA-N |
CC[CH](C)[CH](NC)C(O)=O; N(C)C(C(=O)O)C( C)CC; CCC(C)C(C(=O)O)NC; CC[C@@H](C)[C@H ](NC)C(O)=O; CC[C@@H](C)[C@@H](C(=O)O)NC |
N-methyl-L-alloisoleucine |
| 46489 |  WZK |
4 | C24 H22 Cl N3 O2 S | InChI=1S/C24H22ClN3O2S/c1 -27(2)19-6-8-20(9-7-19)28 (14-21-11-18(25)15-31-21) 23(30)10-17-13-26-12-16-4 -3-5-22(29)24(16)17/h3-9, 11-13,15,29H,10,14H2,1-2H 3; MFBXSZVUWIECDS-UHFFFAOYSA-N |
Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc( cc2)N(C)C)sc1; CN(C)c1ccc(cc1)N(Cc2cc(cs 2)Cl)C(=O)Cc3cncc4c3c(ccc4)O; CN(C)c1ccc (cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O) c34 |
N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide |
| 46490 |  WZL |
1 | C14 H11 Br N2 O | InChI=1S/C14H11BrN2O/c15- 11-7-4-8-12-13(11)16-14(1 8)17(12)9-10-5-2-1-3-6-10 /h1-8H,9H2,(H,16,18); DXQIMXWTZLDPOP-UHFFFAOYSA-N |
c1ccc(cc1)CN2c3cccc(c3NC2=O)Br; Brc1cccc 2N(Cc3ccccc3)C(=O)Nc12 |
7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one |
| 46491 |  WZM CHEMBL3468572 ZINC000095408844 |
1 | C10 H14 N4 O | InChI=1S/C10H14N4O/c1-14( 7-3-2-4-7)9-6-5-8(10(11)1 5)12-13-9/h5-7H,2-4H2,1H3 ,(H2,11,15); ASDJKAINAVUHGV-UHFFFAOYSA-N |
CN(C1CCC1)c2ccc(nn2)C(N)=O; CN(c1ccc(nn1 )C(=O)N)C2CCC2; c1(ccc(nn1)N(C)C2CCC2)C( =O)N |
6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide |
| 46492 |  WZN |
2 | C54 H47 Ir N7 O3 | InChI=1S/C24H27N5O3.2C15H 10N.Ir/c1-24(2,3)32-23(31 )29-21(14-17-9-12-25-13-1 0-17)22(30)28-16-18-7-8-2 0(27-15-18)19-6-4-5-11-26 -19;2*1-2-6-12(7-3-1)15-1 1-10-13-8-4-5-9-14(13)16- 15;/h4-13,15,21H,14,16H2, 1-3H3,(H,28,30)(H,29,31); 2*1-6,8-11H;/q;;;+1/t21-; ;;/m0.../s1; BRIRMWJPBLCYOR-YDULTXHLSA-N |
CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2 c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53) (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O C(=O)N[C@@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C (C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[ N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2 =[N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O) NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356( c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=C C=C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[C@@H ](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[I r+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc 9ccccc9n8; CC(C)(C)OC(=O)N[CH](Cc1ccncc1 )C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc 4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) |
| 46493 |  WZO |
11 | C12 H21 N5 O13 P3 S | InChI=1S/C12H20N5O13P3S/c 1-16-4-17(9-6(16)10(19)15 -12(13)14-9)11-8(26-2)7(1 8)5(28-11)3-27-32(23,24)3 0-33(25,34)29-31(20,21)22 /h4-5,7-8,11,18H,3H2,1-2H 3,(H6-,13,14,15,19,20,21, 22,23,24,25,34)/p+1/t5-,7 -,8-,11-,33-/m1/s1; NSORGZXNYGWJBQ-ZRDSBRMSSA-O |
CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(= O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC (=Nc23)N; CO[C@@H]1[C@H](O)[C@@H](CO[P]( O)(=O)O[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n 2c[n+](C)c3C(=O)NC(=Nc23)N; C[n+]1cn(c2c 1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(= O)(OP(=O)(O)O)S)O)OC; C[n+]1cn(c2c1C(=O) NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO P(=O)(O)O[P@@](=O)(OP(=O)(O)O)S)O)OC |
[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate |
| 46494 |  WZP ZINC000065539364 |
2 | C11 H22 N2 O | InChI=1S/C11H22N2O/c1-9(2 )11(14)13-7-5-12(6-8-13)1 0(3)4/h9-10H,5-8H2,1-4H3; PVZWQFPZWARZQU-UHFFFAOYSA-N |
C1CN(C(C(C)C)=O)CCN1C(C)C; CC(C)N1CCN(CC 1)C(=O)C(C)C; CC(C)C(=O)N1CCN(CC1)C(C)C |
2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one |
| 46495 |  WZQ |
4 | C21 H31 N5 O3 S | InChI=1S/C21H31N5O3S/c27- 19(6-2-1-5-18-20-16(13-30 -18)25-21(28)26-20)23-8-7 -22-11-15-10-14-4-3-9-29- 17(14)12-24-15/h10,12,16, 18,20,22H,1-9,11,13H2,(H, 23,27)(H2,25,26,28)/t16-, 18-,20-/m0/s1; MHAGGLFGLHLTFP-QRFRQXIXSA-N |
c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@ H](CS3)NC(=O)N4)OCCC2; O=C(CCCC[CH]1SC[C H]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3; c1 c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4 )OCCC2; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[ C@H]12)NCCNCc3cc4CCCOc4cn3 |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide |
| 46496 |  WZR ZINC000066089335 |
1 | C15 H13 N O2 | InChI=1S/C15H13NO2/c17-11 -6-7-12-13(10-4-2-1-3-5-1 0)9-15(18)16-14(12)8-11/h 1-8,13,17H,9H2,(H,16,18)/ t13-/m1/s1; QBMKHRHNYHHUAR-CYBMUJFWSA-N |
c1ccc(cc1)C2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2 [C@H](CC(=O)Nc2c1)c3ccccc3; c1ccc(cc1)[C @H]2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2[CH](CC( =O)Nc2c1)c3ccccc3 |
(4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one |
| 46497 |  WZS |
1 | C15 H22 N2 O | InChI=1S/C15H22N2O/c1-13( 18)17-11-8-15(9-12-17)16- 10-7-14-5-3-2-4-6-14/h2-6 ,15-16H,7-12H2,1H3; UKFIGIFDDSVHCR-UHFFFAOYSA-N |
c2c(CCNC1CCN(C(C)=O)CC1)cccc2; CC(=O)N1C CC(CC1)NCCc2ccccc2 |
1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one |
| 46498 |  WZT ZINC000002391325 |
2 | C7 H9 O4 P | InChI=1S/C7H9O4P/c8-12(9, 10)11-6-7-4-2-1-3-5-7/h1- 5H,6H2,(H2,8,9,10); YTFJQDNGSQJFNA-UHFFFAOYSA-N |
O[P](O)(=O)OCc1ccccc1; c1ccc(cc1)COP(=O) (O)O |
(phenylmethyl) dihydrogen phosphate |
| 46499 |  WZU CHEMBL5287682 |
1 | C18 H22 N6 O3 | InChI=1S/C18H22N6O3/c25-1 7-13-3-1-4-15(21-13)22-16 -10-14(23-24-16)11-5-6-12 (9-11)27-18(26)20-8-2-7-1 9-17/h1,3-4,10-12H,2,5-9H 2,(H,19,25)(H,20,26)(H2,2 1,22,23,24)/t11-,12+/m0/s 1; PAUCLFRVLMCKBQ-NWDGAFQWSA-N |
O=C1NCCCNC(=O)OC2CC(CC2)c2cc(n[NH]2)Nc2c ccc1n2; c1cc2nc(c1)Nc3cc([nH]n3)C4CCC(C4 )OC(=O)NCCCNC2=O; O=C1NCCCNC(=O)c2cccc(N c3cc([nH]n3)[CH]4CC[CH](C4)O1)n2; O=C1NC CCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H ](C4)O1)n2; c1cc2nc(c1)Nc3cc([nH]n3)[C@H ]4CC[C@H](C4)OC(=O)NCCCNC2=O |
(7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione |
| 46500 |  WZV ZINC000095920556 |
6 | C20 H20 F3 N5 O3 | InChI=1S/C20H20F3N5O3/c1- 19(9-16(29)28(2)18(24)27- 19)12-4-3-5-13(8-12)26-17 (30)15-7-6-14(10-25-15)31 -11-20(21,22)23/h3-8,10H, 9,11H2,1-2H3,(H2,24,27)(H ,26,30)/t19-/m0/s1; ZJFIBYCNZHIVEL-IBGZPJMESA-N |
CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(O CC(F)(F)F)cn3)c2)N; CN1C(=N[C@@](C)(CC1= O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N ; O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)( F)F)cc1)c2)(C)C3)N)C; C[C@]1(CC(=O)N(C(= N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)( F)F; CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC( =O)c3ccc(cn3)OCC(F)(F)F |
5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide |
| 46501 |  WZW |
0 | C23 H30 N13 O13 P2 | InChI=1S/C23H30N13O13P2/c 24-16-10-17(28-5-27-16)33 (6-29-10)20-14(39)12(37)8 (48-20)3-46-50(42,43)35-1 -2-36(23(35)26)51(44,45)4 7-4-9-13(38)15(40)21(49-9 )34-7-30-11-18(34)31-22(2 5)32-19(11)41/h1-2,5-9,12 -15,20-21,37-40H,3-4,26H2 ,(H,42,43)(H,44,45)(H2,24 ,27,28)(H3,25,31,32,41)/t 8-,9-,12-,13-,14-,15-,20- ,21-/m1/s1; UTMQQHPBLGAUQK-NAGRZYTCSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N] 4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6 N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([ C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67) [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@ H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O) (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn c7c(N)ncnc67)[C@@H](O)[C@H]3O |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid |
| 46502 |  WZX ZINC000005159488 |
1 | C12 H14 N2 O3 | InChI=1S/C12H14N2O3/c1-2- 17-12(16)8-14-7-11(15)13- 9-5-3-4-6-10(9)14/h3-6H,2 ,7-8H2,1H3,(H,13,15); VDWCBOWYLRLNMN-UHFFFAOYSA-N |
CCOC(=O)CN1CC(=O)Nc2ccccc12; CCOC(=O)CN1 CC(=O)Nc2c1cccc2 |
ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate |
| 46503 |  WZY ZINC000001566885 |
11 | C9 H12 N2 O2 | InChI=1S/C9H12N2O2/c1-13- 8-4-2-7(3-5-8)11-9(12)6-1 0/h2-5H,6,10H2,1H3,(H,11, 12); MAVJTZKUNOKGPF-UHFFFAOYSA-N |
COc1ccc(cc1)NC(=O)CN; N(c1ccc(cc1)OC)C(C N)=O; COc1ccc(NC(=O)CN)cc1 |
N-(4-methoxyphenyl)glycinamide |
| 46504 |  WZZ CHEMBL5276678 |
1 | C17 H23 N5 O2 | InChI=1S/C17H23N5O2/c1-11 (2)19-17(23)24-13-7-6-12( 9-13)14-10-16(22-21-14)20 -15-5-3-4-8-18-15/h3-5,8, 10-13H,6-7,9H2,1-2H3,(H,1 9,23)(H2,18,20,21,22)/t12 -,13+/m0/s1; RNCRMJAZEFHCPK-QWHCGFSZSA-N |
CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3c cccn3)c2; CC(C)NC(=O)O[C@@H]1CC[C@@H](C1 )c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)OC1CC C(C1)c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)O [C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2 ; CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[ NH]1 |
(1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate |
| 46505 |  X |
0 | C27 H27 N5 O14 P | InChI=1S/C27H26N5O14P/c1- 41-11-5-12-17(21-16(11)8- 2-3-9(33)15(8)25(37)45-21 )18-20(35)24(46-26(18)44- 12)32-7-31(22-19(32)23(36 )30-27(28)29-22)14-4-10(3 4)13(43-14)6-42-47(38,39) 40/h5,7,10,13-14,18,20,24 ,26,34-35H,2-4,6H2,1H3,(H 4-,28,29,30,36,38,39,40)/ p+1/t10-,13+,14+,18+,20+, 24+,26-/m0/s1; OBYKYKOLZOZQPE-MHRKVAGWSA-O |
COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4O C(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H ](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(= O)c68; P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3 C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C =4C(Oc5c6C7C8O)=O)OC; COc1cc2O[CH]3O[CH] ([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[ n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O 7)c8N=C(N)NC(=O)c68; COc1cc2c(c3c1C4=C(C (=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6 C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O; COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@ H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C (=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP( =O)(O)O)O)O |
2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE |
| 46506 |  X00 ZINC000231558080 |
2 | C44 H58 N4 O3 S2 Si2 | InChI=1S/C44H58N4O3S2Si2/ c1-52-39-23-37(43(49)47-1 7-13-33(14-18-47)35-11-7- 9-31(21-35)29-45)25-41(27 -39)54(3,4)51-55(5,6)42-2 6-38(24-40(28-42)53-2)44( 50)48-19-15-34(16-20-48)3 6-12-8-10-32(22-36)30-46/ h7-12,21-28,33-34H,13-20, 29-30,45-46H2,1-6H3; MOGPKFKDWOMWNP-UHFFFAOYSA-N |
C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3 cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O )N5CCC(CC5)c6cccc(c6)CN; CSc1cc(cc(c1)[S i](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3 CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cc cc(CN)c6; O=C(c1cc(cc(SC)c1)[Si](O[Si](c 4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4 )(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6 |
{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) |
| 46507 |  X01 ZINC000095921353 |
1 | C10 H7 N5 O | InChI=1S/C10H7N5O/c11-4-6 -1-2-8(16)7(3-6)9-13-5-14 -10(12)15-9/h1-3,5,16H,(H 2,12,13,14,15); ATWKNNOBDMPYCY-UHFFFAOYSA-N |
Nc1ncnc(n1)c2cc(ccc2O)C#N; N#Cc1cc(c(O)c c1)c2ncnc(n2)N; c1cc(c(cc1C#N)c2ncnc(n2) N)O |
3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile |
| 46508 |  X02 CHEMBL2377862 ZINC000001817699 |
1 | C13 H13 N3 O S | InChI=1S/C13H13N3OS/c1-2- 8-15-13-16-12(14)11(18-13 )10(17)9-6-4-3-5-7-9/h2-7 H,1,8,14H2,(H,15,16); NJWGWVLFRYCKGD-UHFFFAOYSA-N |
Nc1nc(NCC=C)sc1C(=O)c2ccccc2; C=CCNc1nc( c(s1)C(=O)c2ccccc2)N; O=C(c1sc(nc1N)NC/C =C)c2ccccc2 |
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone |
| 46509 |  X03 ZINC000008996572 |
1 | C13 H22 N4 O | InChI=1S/C13H22N4O/c1-4-1 3(2,3)8-5-6-10-9(7-8)11(1 7-16-10)12(18)15-14/h8H,4 -7,14H2,1-3H3,(H,15,18)(H ,16,17)/t8-/m1/s1; YAHBQFQHOVVECT-MRVPVSSYSA-N |
CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC C(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C (c1nnc2c1CC(CC2)C(C)(C)CC)NN; CCC(C)(C)[ C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1; CCC(C)( C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1 |
(5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide |
| 46510 |  X04 ZINC000033821556 |
2 | C8 H11 N2 O6 P | InChI=1S/C8H11N2O6P/c1-4- 7(12)5(2-11)6(8(9)10-4)3- 16-17(13,14)15/h2,12H,3H2 ,1H3,(H2,9,10)(H2,13,14,1 5); XHTUTGLXZYJZRY-UHFFFAOYSA-N |
Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O; O=Cc1 c(O)c(nc(N)c1COP(=O)(O)O)C; Cc1nc(N)c(CO [P](O)(O)=O)c(C=O)c1O |
(2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE; 6-AMINO-PYRIDOXAL-5'-PHOSPHATE |
| 46511 |  X05 |
2 | C8 H16 N2 O3 | InChI=1S/C8H16N2O3/c9-4-3 -10-2-1-5(11)6(10)8(13)7( 4)12/h4-8,11-13H,1-3,9H2/ t4-,5-,6+,7+,8+/m0/s1; LKBIVYWSUHFIBP-TVNFTVLESA-N |
N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O; C1 C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1 O)O)O)N; OC1CCN2C1C(O)C(O)C(N)C2; C1CN2C C(C(C(C2C1O)O)O)N; N[C@H]1CN2CC[C@H](O)[ C@@H]2[C@@H](O)[C@@H]1O |
AMINO-CASTANOSPERMINE; (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL |
| 46512 |  X06 ZINC000000389253 |
1 | C9 H8 Cl N5 O | InChI=1S/C9H8ClN5O/c10-4- 1-2-6(16)5(3-4)7-13-8(11) 15-9(12)14-7/h1-3,16H,(H4 ,11,12,13,14,15); NOWKBXMQKRTOCM-UHFFFAOYSA-N |
c1cc(c(cc1Cl)c2nc(nc(n2)N)N)O; Clc1cc(c( O)cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1)c2cc (Cl)ccc2O |
4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol |
| 46513 |  X07 CHEMBL1530562 ZINC000004755142 |
1 | C13 H12 N4 O3 | InChI=1S/C13H12N4O3/c14-1 3(18)11-6-10(17(19)20)3-4 -12(11)16-8-9-2-1-5-15-7- 9/h1-7,16H,8H2,(H2,14,18); YGOUPMYBESSSAI-UHFFFAOYSA-N |
[O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2 ; c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O -]; NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-]) =O |
5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| 46514 |  X08 |
4 | C19 H29 N5 O2 S | InChI=1S/C19H29N5O2S/c1-1 3-6-7-14(22-10-13)11-20-8 -9-21-17(25)5-3-2-4-16-18 -15(12-27-16)23-19(26)24- 18/h6-7,10,15-16,18,20H,2 -5,8-9,11-12H2,1H3,(H,21, 25)(H2,23,24,26)/t15-,16- ,18-/m0/s1; OQHGPOCPZMPZKJ-BQFCYCMXSA-N |
Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N [CH]23)nc1; Cc1ccc(nc1)CNCCNC(=O)CCCCC2C 3C(CS2)NC(=O)N3; Cc1ccc(nc1)CNCCNC(=O)CC CC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; Cc1cc c(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[ C@H]23)nc1 |
5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide |
| 46515 |  X09 |
2 | C8 H16 N2 O3 | InChI=1S/C8H16N2O3/c9-3-4 -7(12)8(13)6-5(11)1-2-10( 4)6/h4-8,11-13H,1-3,9H2/t 4-,5+,6-,7-,8-/m1/s1; RTYGUSZVNGAYPW-OZRXBMAMSA-N |
NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O )CCN12; C1CN2C(C(C(C2C1O)O)O)CN; C1C[N@] 2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)C N; OC2C1N(C(C(O)C1O)CN)CC2; NC[CH]1[CH]( O)[CH](O)[CH]2[CH](O)CCN12 |
AMINO-AUSTRALINE; (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL |
| 46516 |  X0A CHEMBL5404071 ZINC000000405424 |
1 | C15 H12 Cl N5 O | InChI=1S/C15H12ClN5O/c16- 9-6-7-12(22)11(8-9)13-19- 14(17)21-15(20-13)18-10-4 -2-1-3-5-10/h1-8,22H,(H3, 17,18,19,20,21); GLZDHSRHLCFCED-UHFFFAOYSA-N |
c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl; C lc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3; Nc 1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O |
2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol |
| 46517 |  X0B CHEMBL3342187 ZINC000098209595 |
2 | C31 H29 N5 O3 S2 | InChI=1S/C31H29N5O3S2/c32 -18-19-10-14-22(15-11-19) 39-16-4-9-27-28(30(37)38) 34-29(40-27)21-13-12-20-5 -3-7-24(23(20)17-21)35-36 -31-33-25-6-1-2-8-26(25)4 1-31/h1-2,6,8,10-15,17H,3 -5,7,9,16,18,32H2,(H,33,3 6)(H,37,38)/b35-24+; JKMWZKPAXZBYEH-JWHWKPFMSA-N |
c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c 5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O; NCc1cc c(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5s c6ccccc6n5)c4c3)cc1; O=C(O)c1nc(sc1CCCOc 2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc 5s4)CCC6; c1ccc2c(c1)nc(s2)NN=C3CCCc4c3c c(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O; NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(= NNc5sc6ccccc6n5)c4c3)cc1 |
5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid |
| 46518 |  X0D CHEMBL3125475 ZINC000098209596 |
2 | C26 H28 F2 N2 O4 S | InChI=1S/C26H28F2N2O4S/c1 -4-12-30(26(34)29-23(25(3 2)33)16-35-15-17(2)3)24(3 1)20-7-5-6-18(13-20)8-9-1 9-10-11-21(27)14-22(19)28 /h5-7,10-11,13-14,17,23H, 4,12,15-16H2,1-3H3,(H,29, 34)(H,32,33)/t23-/m0/s1; KBNODIQMRDIBMX-QHCPKHFHSA-N |
CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1c ccc(c1)C#Cc2ccc(F)cc2F; CCCN(C(=O)c1cccc (c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(= O)O; CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C (=O)c1cccc(c1)C#Cc2ccc(F)cc2F; Fc2cc(F)c cc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC( C)C)CCC)c1; CCCN(C(=O)c1cccc(c1)C#Cc2ccc (cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O |
(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID |
| 46519 |  X0E |
1 | C54 H47 Ir N7 O3 | InChI=1S/C24H27N5O3.2C15H 10N.Ir/c1-24(2,3)32-23(31 )29-21(14-17-9-12-25-13-1 0-17)22(30)28-16-18-7-8-2 0(27-15-18)19-6-4-5-11-26 -19;2*1-2-6-12(7-3-1)15-1 1-10-13-8-4-5-9-14(13)16- 15;/h4-13,15,21H,14,16H2, 1-3H3,(H,28,30)(H,29,31); 2*1-6,8-11H;/q;;;+1/t21-; ;;/m1.../s1; BRIRMWJPBLCYOR-RFCADEKQSA-N |
CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2 c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53) (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O C(=O)N[C@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C( C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N ]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2= [N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N CC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c 7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC =C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[CH](C c1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+] (c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9cc ccc9n8; CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C (=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c 5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8 |
{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium |
| 46520 |  X0F CHEMBL4447209 ZINC000087529133 |
1 | C10 H16 N5 O14 P3 | InChI=1S/C10H16N5O14P3/c1 1-7-4-8(14-10(18)13-7)15( 2-12-4)9-6(17)5(16)3(27-9 )1-26-31(22,23)29-32(24,2 5)28-30(19,20)21/h2-3,5-6 ,9,16-17H,1H2,(H,22,23)(H ,24,25)(H2,19,20,21)(H3,1 1,13,14,18)/t3-,5-,6-,9-/ m1/s1; DJHOBIUAJLDRDQ-UUOKFMHZSA-N |
NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2 =NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C( O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC 3=C(N)NC(=O)N=C32)C(O)C1O; C1=NC2=C(NC(= O)N=C2N1C3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)OP(=O)(O)OP(=O)(O)O)O)O)N; NC1=C2N=CN ([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1 |
2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate) |
| 46521 |  X0G ZINC000040493773 |
5 | C10 H15 N3 O2 | InChI=1S/C10H15N3O2/c1-2- 8(1)10-11-9(15-12-10)7-13 -3-5-14-6-4-13/h8H,1-7H2; PAJXOLYFZZURHI-UHFFFAOYSA-N |
C3N(Cc1nc(no1)C2CC2)CCOC3; C1CC1c2nc(on2 )CN3CCOCC3; C1CN(CCO1)Cc2onc(n2)C3CC3 |
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine |
| 46522 |  X0H ZINC000011804094 |
1 | C12 H11 N O3 | InChI=1S/C12H11NO3/c1-16- 12(15)7-8-6-11(14)13-10-5 -3-2-4-9(8)10/h2-6H,7H2,1 H3,(H,13,14); KLDVSXHBYSMHNT-UHFFFAOYSA-N |
COC(=O)CC1=CC(=O)Nc2ccccc12; COC(=O)CC1= CC(=O)Nc2c1cccc2 |
methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate |
| 46523 |  X0I |
1 | C20 H20 F3 N3 O3 | InChI=1S/C20H20F3N3O3/c21 -15-9-13(10-16(22)17(15)2 3)11-5-7-12(8-6-11)18(19( 27)26-29)25-20(28)24-14-3 -1-2-4-14/h5-10,14,18,29H ,1-4H2,(H,26,27)(H2,24,25 ,28)/t18-/m1/s1; XINQPEYJNGXEFY-GOSISDBHSA-N |
c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO )NC(=O)NC3CCCC3; O=C(NC(c1ccc(cc1)c1cc(F )c(F)c(F)c1)C(=O)NO)NC1CCCC1; c1cc(ccc1c 2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)NC3CCCC 3; ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2 )c3cc(F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)NC 1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3 |
(2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide |
| 46524 |  X0J CHEMBL1236741 ZINC000098209597 |
2 | C42 H46 N6 O5 S2 | InChI=1S/C42H46N6O5S2/c1- 45(2)23-22-36(31-54-38-14 -7-4-8-15-38)43-40-21-20- 39(29-41(40)48(50)51)55(5 2,53)44-42(49)34-16-18-37 (19-17-34)47-26-24-46(25- 27-47)30-32-10-9-13-35(28 -32)33-11-5-3-6-12-33/h3- 21,28-29,36,43H,22-27,30- 31H2,1-2H3,(H,44,49)/t36- /m1/s1; YVZYKXDSCCZVEP-PSXMRANNSA-N |
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](= O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC 4)Cc5cccc(c5)c6ccccc6; [O-][N+](=O)c2cc( ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O )c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6 ; CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]( [O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN (CC4)Cc5cccc(c5)c6ccccc6; CN(C)CCC(CSc1c cccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC (=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccc cc6; CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[ N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N 4CCN(CC4)Cc5cccc(c5)c6ccccc6 |
4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide |
| 46525 |  X0K |
0 | C28 H23 O5 P | InChI=1S/C28H23O5P/c29-25 (18-33-34(30)31)17-32-16- 20-6-4-19(5-7-20)8-9-21-1 0-11-24-13-12-22-2-1-3-23 -14-15-26(21)28(24)27(22) 23/h1-7,10-15,25,29-31H,1 6-18H2/t25-/m0/s1; XBSOHNNZYGCRHJ-VWLOTQADSA-N |
c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5 )COC[C@@H](COP(O)O)O; c1cc2ccc3ccc(c4c3c 2c(c1)cc4)C#Cc5ccc(cc5)COCC(COP(O)O)O; O [CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2 c3c45)COP(O)O; O[C@@H](COCc1ccc(cc1)C#Cc 2ccc3ccc4cccc5ccc2c3c45)COP(O)O |
[(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite |
| 46526 |  X0L ZINC000032918835 |
1 | C16 H14 N2 O2 | InChI=1S/C16H14N2O2/c1-11 -6-8-12(9-7-11)10-18-14-5 -3-2-4-13(14)17-15(19)16( 18)20/h2-9H,10H2,1H3,(H,1 7,19); CDBRNCZLZWKJSM-UHFFFAOYSA-N |
Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1; Cc1c cc(cc1)CN2c3ccccc3NC(=O)C2=O |
4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione |
| 46527 |  X0M ZINC000019274805 |
2 | C11 H14 N2 O | InChI=1S/C11H14N2O/c1-8(1 4)13-10-6-9-4-2-3-5-11(9) 12-7-10/h2-5,10,12H,6-7H2 ,1H3,(H,13,14)/t10-/m0/s1; HCEIEGOMGWEGOJ-JTQLQIEISA-N |
CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@@H]1CNc 2ccccc2C1; c2c1CC(CNc1ccc2)NC(C)=O; CC(= O)N[CH]1CNc2ccccc2C1; CC(=O)N[C@H]1Cc2cc ccc2NC1 |
N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide |
| 46528 |  X0O |
2 | C10 H18 N3 O14 P3 | InChI=1S/C10H18N3O14P3/c1 -13-2-4(9(11)12-10(13)16) 8-7(15)6(14)5(25-8)3-24-2 9(20,21)27-30(22,23)26-28 (17,18)19/h2,5-8,14-15H,3 H2,1H3,(H,20,21)(H,22,23) (H2,11,12,16)(H2,17,18,19 )/t5-,6-,7-,8+/m1/s1; JCPRKVWIOJLDIF-XUTVFYLZSA-N |
CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O ; CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P]( O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=N C1=O)N; CN1C=C([CH]2O[CH](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=N C1=O)N; CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP (=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
[[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 46529 |  X0P ZINC000095921393 |
4 | C30 H30 N2 O5 | InChI=1S/C30H30N2O5/c1-32 (18-23-9-6-10-27(37-3)28( 23)30(34)35)19-24-15-21-7 -4-5-8-22(21)16-26(24)29( 33)31-17-20-11-13-25(36-2 )14-12-20/h4-16H,17-19H2, 1-3H3,(H,31,33)(H,34,35); CVSZNTHCTXGQIY-UHFFFAOYSA-N |
COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4ccc c(OC)c4C(O)=O)cc1; CN(Cc1cccc(c1C(=O)O)O C)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC; O= C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc( OC)c3C(=O)O)cccc4 |
2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid |
| 46530 |  X0Q CHEMBL2414070 ZINC000095920717 |
1 | C13 H9 N5 O2 S2 | InChI=1S/C13H9N5O2S2/c14- 7-9-2-1-3-10(6-9)18-8-11( 16-17-18)12-4-5-13(21-12) 22(15,19)20/h1-6,8H,(H2,1 5,19,20); SUOSUWXLPRQCMG-UHFFFAOYSA-N |
N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3) C#N; c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)( =O)N)C#N; O=S(=O)(c3sc(c2nnn(c1cc(C#N)cc c1)c2)cc3)N |
5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide |
| 46531 |  X0R CHEMBL3125476 ZINC000098209598 |
2 | C29 H25 Br F2 N2 O4 S | InChI=1S/C29H25BrF2N2O4S/ c1-2-14-34(29(38)33-26(28 (36)37)18-39-17-20-7-11-2 3(30)12-8-20)27(35)22-5-3 -4-19(15-22)6-9-21-10-13- 24(31)16-25(21)32/h3-5,7- 8,10-13,15-16,26H,2,14,17 -18H2,1H3,(H,33,38)(H,36, 37)/t26-/m0/s1; WDPWVHPOPPOGPB-SANMLTNESA-N |
CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O )NC(CSCc3ccc(cc3)Br)C(=O)O; CCCN(C(=O)N[ CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c 2)C#Cc3ccc(F)cc3F; CCCN(C(=O)c1cccc(c1)C #Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3 )Br)C(=O)O; CCCN(C(=O)N[C@@H](CSCc1ccc(B r)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)c c3F; Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(= O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC |
(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID |
| 46532 |  X0S ZINC000007374465 |
9 | C7 H8 Cl N O2 S | InChI=1S/C7H8ClNO2S/c1-9- 12(10,11)7-5-3-2-4-6(7)8/ h2-5,9H,1H3; OSFAUZAAZLLTSW-UHFFFAOYSA-N |
CN[S](=O)(=O)c1ccccc1Cl; c1c(S(NC)(=O)=O )c(Cl)ccc1; CNS(=O)(=O)c1ccccc1Cl |
2-chloro-N-methylbenzene-1-sulfonamide |
| 46533 |  X0T ZINC000000057146 |
2 | C10 H14 N4 O4 | InChI=1S/C10H14N4O4/c1-12 -8-7(9(17)13(2)10(12)18)1 4(5-11-8)3-6(16)4-15/h5-6 ,15-16H,3-4H2,1-2H3/t6-/m 0/s1; KSCFJBIXMNOVSH-LURJTMIESA-N |
CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1C (=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O; CN1C(= O)N(C)c2ncn(C[CH](O)CO)c2C1=O; CN1c2c(n( cn2)C[C@@H](CO)O)C(=O)N(C1=O)C; O=C2N(c1 ncn(c1C(=O)N2C)CC(O)CO)C |
7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE; DIPROPHYLLINE |
| 46534 |  X0U CHEMBL1236743 ZINC000000254825 |
1 | C9 H8 N2 O2 S | InChI=1S/C9H8N2O2S/c10-9- 11-5-3-6-7(4-8(5)14-9)13- 2-1-12-6/h3-4H,1-2H2,(H2, 10,11); IURPFIBKOPUBIT-UHFFFAOYSA-N |
Nc1sc2cc3OCCOc3cc2n1; c1c2c(cc3c1OCCO3)s c(n2)N; O2c3cc1sc(nc1cc3OCC2)N |
6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE |
| 46535 |  X0V CHEMBL1236744 ZINC000000092915 |
4 | C7 H7 F3 N2 | InChI=1S/C7H7F3N2/c8-7(9, 10)4-1-2-5(11)6(12)3-4/h1 -3H,11-12H2; RQWJHUJJBYMJMN-UHFFFAOYSA-N |
FC(F)(F)c1cc(N)c(N)cc1; c1cc(c(cc1C(F)(F )F)N)N; Nc1ccc(cc1N)C(F)(F)F |
4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE |
| 46536 |  X0W ZINC000001786835 |
1 | C10 H11 N O2 S | InChI=1S/C10H11NO2S/c1-6- 11-7-4-8(12-2)9(13-3)5-10 (7)14-6/h4-5H,1-3H3; SOWIEKUNTPLSOC-UHFFFAOYSA-N |
Cc1nc2cc(c(cc2s1)OC)OC; COc1cc2sc(C)nc2c c1OC; n1c2cc(OC)c(OC)cc2sc1C |
5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE |
| 46537 |  X0X ZINC000034455267 |
1 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )4(5(10)11)13-6(12)3(1)9/ h1-4,6-9,12H,(H,10,11)/t1 -,2+,3-,4-,6+/m0/s1; AEMOLEFTQBMNLQ-BYVYFCENSA-N |
[C@@H]1([C@H]([C@H](O[C@H]([C@H]1O)O)C(= O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[C H]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O[ C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C (O)=O; O=C(O)C1OC(O)C(O)C(O)C1O |
beta-D-talopyranuronic acid; beta-D-taluronic acid; D-taluronic acid; taluronic acid |
| 46538 |  X0Y ZINC000084324960 |
3 | C8 H9 N3 O2 | InChI=1S/C8H9N3O2/c1-10-6 -4-9-3-5(6)7(12)11(2)8(10 )13/h3-4,9H,1-2H3; MNPOFAXKBZPGNK-UHFFFAOYSA-N |
CN1c2c[nH]cc2C(=O)N(C1=O)C; C1(N(C(=O)N( c2c1cnc2)C)C)=O; CN1C(=O)N(C)c2c[nH]cc2C 1=O |
1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione |
| 46539 |  X10 |
13 | C22 H18 F3 N3 O3 | InChI=1S/C22H18F3N3O3/c23 -17-10-15(11-18(24)20(17) 25)13-6-8-14(9-7-13)21(22 (30)28-31)27-19(29)12-26- 16-4-2-1-3-5-16/h1-11,21, 26,31H,12H2,(H,27,29)(H,2 8,30)/t21-/m1/s1; NAFBHKRYHPXZDP-OAQYLSRUSA-N |
ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c 3cc(F)c(F)c(F)c3; c1ccc(cc1)NCC(=O)NC(c2 ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO; c1ccc (cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3 )F)F)F)C(=O)NO; Fc1cc(cc(F)c1F)c1ccc(cc1 )C(NC(=O)CNc1ccccc1)C(=O)NO; ONC(=O)[C@H ](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F) c(F)c3 |
N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide |
| 46540 |  X11 CHEMBL1595789 ZINC000096901744 |
2 | C9 H9 N5 O | InChI=1S/C9H9N5O/c10-8-12 -7(13-9(11)14-8)5-3-1-2-4 -6(5)15/h1-4,15H,(H4,10,1 1,12,13,14); UFWLHIVKHDCSHZ-UHFFFAOYSA-N |
n1c(nc(nc1c2c(O)cccc2)N)N; c1ccc(c(c1)c2 nc(nc(n2)N)N)O; Nc1nc(N)nc(n1)c2ccccc2O |
2-(4,6-diamino-1,3,5-triazin-2-yl)phenol |
| 46541 |  X12 |
1 | C96 H153 N31 O25 | InChI=1S/C96H153N31O25/c1 -50(128)74(124-78(138)62( 97)15-11-41-112-93(101)10 2)89(149)120-69(45-54-22- 30-58(132)31-23-54)84(144 )110-39-9-5-19-66(118-87( 147)71(47-56-26-34-60(134 )35-27-56)122-91(151)76(5 2(3)130)126-80(140)64(99) 17-13-43-114-95(105)106)8 2(142)109-38-8-6-20-67(83 (143)116-49-73(136)137)11 7-86(146)68(119-88(148)72 (48-57-28-36-61(135)37-29 -57)123-92(152)77(53(4)13 1)127-81(141)65(100)18-14 -44-115-96(107)108)21-7-1 0-40-111-85(145)70(46-55- 24-32-59(133)33-25-55)121 -90(150)75(51(2)129)125-7 9(139)63(98)16-12-42-113- 94(103)104/h22-37,50-53,6 2-72,74-77,128-135H,5-21, 38-49,97-100H2,1-4H3,(H,1 09,142)(H,110,144)(H,111, 145)(H,116,143)(H,117,146 )(H,118,147)(H,119,148)(H ,120,149)(H,121,150)(H,12 2,151)(H,123,152)(H,124,1 38)(H,125,139)(H,126,140) (H,127,141)(H,136,137)(H4 ,101,102,112)(H4,103,104, 113)(H4,105,106,114)(H4,1 07,108,115)/t50-,51-,52-, 53-,62-,63-,64-,65-,66+,6 7+,68+,69-,70-,71-,72-,74 -,75-,76-,77-/m1/s1; GFRBISAVUSZQEP-GABXEQJVSA-N |
[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H] (C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC [C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC (=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O) NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC N/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3) O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C CCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc 4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H] (CCCN/C(=N\[H])/N)N)N; CC(C(C(=O)NC(Cc1c cc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NC C(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O) NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O )C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CC CNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C( C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC (=N)N)N)O; C[C@@H](O)[C@@H](NC(=O)[C@H]( N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C( =O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2) NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@ @H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCC NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC (=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O) [C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C @H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)= O; C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N) C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](N C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O) [CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH ](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3 )NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH] (C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH]( NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NC C(O)=O |
2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid |
| 46542 |  X13 ZINC000039001821 |
2 | C17 H38 N O2 S2 | InChI=1S/C17H38NO2S2/c1-1 8(2,3)16-14-12-10-8-6-5-7 -9-11-13-15-17-21-22(4,19 )20/h5-17H2,1-4H3/q+1; HCQJSWUFRMNETG-UHFFFAOYSA-N |
O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C; C[N +](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C; C[N+]( C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O |
N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium |
| 46543 |  X14 ZINC000095921180 |
1 | C20 H28 N4 O3 S | InChI=1S/C20H28N4O3S/c1-4 -20(2,3)14-7-10-17-16(11- 14)18(24-23-17)19(25)22-1 2-13-5-8-15(9-6-13)28(21, 26)27/h5-6,8-9,14H,4,7,10 -12H2,1-3H3,(H,22,25)(H,2 3,24)(H2,21,26,27)/t14-/m 1/s1; CPRLKIUEXBBIHS-CQSZACIVSA-N |
CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc 3)[S](N)(=O)=O)c2C1; CCC(C)(C)[C@@H]1CCc 2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2 C1; CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O) NCc3ccc(cc3)S(=O)(=O)N)C1; CCC(C)(C)C1CC c2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N )C1; O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn 2)CCC(C3)C(C)(C)CC |
(5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
| 46544 |  X15 ZINC000003869887 |
3 | C3 H8 O10 P2 | InChI=1S/C3H8O10P2/c4-2(1 -12-14(6,7)8)3(5)13-15(9, 10)11/h2,4H,1H2,(H2,6,7,8 )(H2,9,10,11)/t2-/m1/s1; LJQLQCAXBUHEAZ-UWTATZPHSA-N |
O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C ([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[C @H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C(C (C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(O) OCC(O)C(=O)OP(=O)(O)O |
1,3-BISPHOSPHOGLYCERIC ACID |
| 46545 |  X16 CHEMBL2311921 ZINC000095593342 |
2 | C19 H21 N5 O4 S | InChI=1S/C19H21N5O4S/c1-1 0(25)17(20)19(26)24-29(27 ,28)14-5-3-4-12(8-14)13-6 -7-15-16(9-13)22-11(2)23- 18(15)21/h3-10,17,25H,20H 2,1-2H3,(H,24,26)(H2,21,2 2,23)/t10-,17+/m1/s1; CTJLRNBGVURJQO-QGHHPUGFSA-N |
C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c 1)c2ccc3c(N)nc(C)nc3c2; C[C@@H](O)[C@H]( N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)n c(C)nc3c2; O=C(NS(=O)(=O)c3cccc(c2ccc1c( nc(nc1N)C)c2)c3)C(N)C(O)C; Cc1nc2cc(ccc2 c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O) N; Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(= O)NC(=O)[C@H]([C@@H](C)O)N |
N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| 46546 |  X17 |
1 | C22 H29 N3 O2 | InChI=1S/C22H29N3O2/c1-13 -6-17(4-5-18(13)27-3)22(1 9(26)25(2)20(23)24-22)21- 10-14-7-15(11-21)9-16(8-1 4)12-21/h4-6,14-16H,7-12H 2,1-3H3,(H2,23,24)/t14-,1 5+,16-,21-,22-/m0/s1; HZIOSWLCMNAEBB-HJBSZYCQSA-N |
Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34C C5CC(C3)CC(C5)C4; Cc1cc(ccc1OC)C2(C(=O)N (C(=N2)N)C)C34CC5CC(C3)CC(C5)C4; O=C1N(C (=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4) C5)N)C; COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O )[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4; C Oc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]3 4CC5[CH2][CH](C[CH]([CH2]5)C3)C4 |
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one |
| 46547 |  X18 CHEMBL5406719 |
2 | C21 H25 Br N4 O2 | InChI=1S/C21H25BrN4O2/c1- 12(16-9-7-15(22)11-23-16) 24-19(27)14-6-8-17-18(10- 14)26(20(28)25-17)13(2)21 (3,4)5/h6-13H,1-5H3,(H,24 ,27)(H,25,28)/t12-,13+/m0 /s1; DLMZWVVEARAWSJ-QWHCGFSZSA-N |
C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)( C)C)c2c1)c3ccc(Br)cn3; Brc1ccc(nc1)C(C)N C(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[ CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C) c2c1)c3ccc(Br)cn3; CC(c1ccc(cn1)Br)NC(=O )c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C; C[C@ @H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O )N3)[C@H](C)C(C)(C)C |
N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide |
| 46548 |  X19 ZINC000095921181 |
1 | C14 H23 N3 O | InChI=1S/C14H23N3O/c1-5-1 4(2,3)9-6-7-11-10(8-9)12( 17-16-11)13(18)15-4/h9H,5 -8H2,1-4H3,(H,15,18)(H,16 ,17)/t9-/m0/s1; WWJOMFPVPCGAKO-VIFPVBQESA-N |
CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1 ; CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1 ; O=C(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC; CCC (C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1; CCC(C )(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1 |
(5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
| 46549 |  X1A CHEMBL4742928 |
12 | C18 H22 N8 O S | InChI=1S/C18H22N8OS/c1-12 -5-15(26-16(22-12)20-11-2 1-26)25-4-3-18(10-25)8-24 (9-18)7-14-6-19-17(28-14) 23-13(2)27/h5-6,11H,3-4,7 -10H2,1-2H3,(H,19,23,27); DSEWUBFXIVTHKH-UHFFFAOYSA-N |
Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc (s5)NC(=O)C; CC(=O)Nc1sc(CN2CC3(CCN(C3)c 4cc(C)nc5ncnn45)C2)cn1; C(Nc1sc(cn1)CN2C C5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C |
N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide |
| 46550 |  X1B |
0 | C18 H19 N5 O4 | InChI=1S/C18H19N5O4/c1-22 -10-20-8-12(22)7-14(19)17 -21-15(18(27)23(17)9-16(2 5)26)6-11-2-4-13(24)5-3-1 1/h2-6,8,10,14,24H,7,9,19 H2,1H3,(H,25,26)/b15-6-/t 14-/m0/s1; XLAWDXOKBRPKIJ-WACFDSSMSA-N |
Cn1cncc1C[CH](N)C2=NC(=Cc3ccc(O)cc3)C(=O )N2CC(O)=O; Cn1cncc1C[C@H](N)C2=NC(=C/c3 ccc(O)cc3)\C(=O)N2CC(O)=O; Cn1cncc1CC(C2 =NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)N; O=C1 C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc( O)cc1; Cn1cncc1C[C@@H](C2=N/C(=C\c3ccc(c c3)O)/C(=O)N2CC(=O)O)N |
{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde; CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY) |
| 46551 |  X1C |
1 | C49 H38 Ir N6 O | InChI=1S/C19H18N4O.2C15H1 0N.Ir/c24-19(7-5-15-8-11- 20-12-9-15)23-14-16-4-6-1 8(22-13-16)17-3-1-2-10-21 -17;2*1-2-6-12(7-3-1)15-1 1-10-13-8-4-5-9-14(13)16- 15;/h1-4,6,8-13H,5,7,14H2 ,(H,23,24);2*1-6,8-11H;/q ;;;+1; WEVFFROKHIBXQX-UHFFFAOYSA-N |
O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c 5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5cc ccc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+] 45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[ N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC( =O)CCc1ccncc1; O=C(CCc1ccncc1)NCc2ccc(nc 2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5) c7ccccc7c8ccc9ccccc9n8 |
{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) |
| 46552 |  X1D |
1 | C28 H21 F6 N O4 S | InChI=1S/C28H21F6NO4S/c29 -27(30,31)26(36,28(32,33) 34)21-13-15-22(16-14-21)3 5(40(37,38)25-9-5-2-6-10- 25)19-20-11-17-24(18-12-2 0)39-23-7-3-1-4-8-23/h1-1 8,36H,19H2; OEAZXUIHXGZVAI-UHFFFAOYSA-N |
O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1 )C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc( cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)( C(F)(F)F)O)S(=O)(=O)c4ccccc4; OC(c1ccc(c c1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4c cccc4)(C(F)(F)F)C(F)(F)F |
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide |
| 46553 |  X1E CHEMBL1236749 ZINC000003860188 |
1 | C8 H12 N2 O3 S | InChI=1S/C8H12N2O3S/c1-8( 2)4(7(12)13)10-5(11)3(9)6 (10)14-8/h3-4,6H,9H2,1-2H 3,(H,12,13)/t3-,4+,6-/m1/ s1; NGHVIOIJCVXTGV-ALEPSDHESA-N |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O )O)C; CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C; CC 1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O; CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O; O=C(O)C1N2C(=O)C(N)C2SC1(C)C |
(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID; 6-AMINOPENICILLANIC ACID |
| 46554 |  X1F |
1 | C15 H23 N O11 | InChI=1S/C15H23NO11/c1-6( 17)16-11-9(20)4-15(24,14( 22)23)27-13(11)12(26-8(3) 19)10(21)5-25-7(2)18/h9-1 3,20-21,24H,4-5H2,1-3H3,( H,16,17)(H,22,23)/t9-,10+ ,11+,12+,13+,15+/m0/s1; NIHNZVQGPXTJRU-FSTWUICMSA-N |
CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C) (C(=O)O)O)O; OC(=O)C1(O)CC(O)C(NC(C)=O)C (O1)C(OC(C)=O)C(O)COC(C)=O; CC(=O)N[C@@H ]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)= O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[CH]1[ CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O) COC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@H](C[C @@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(= O)C)(C(=O)O)O)O |
5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| 46555 |  X1G ZINC000000285400 |
2 | C13 H17 N O3 | InChI=1S/C13H17NO3/c1-9(2 )5-13(15)14-7-10-3-4-11-1 2(6-10)17-8-16-11/h3-4,6, 9H,5,7-8H2,1-2H3,(H,14,15 ); NWXRYDNKTVYDSZ-UHFFFAOYSA-N |
CC(C)CC(=O)NCc1ccc2OCOc2c1; CC(C)CC(=O)N Cc1ccc2c(c1)OCO2; c1cc(CNC(CC(C)C)=O)cc2 c1OCO2 |
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide |
| 46556 |  X1H |
4 | C22 H16 O4 S | InChI=1S/C22H16O4S/c1-26- 17-9-4-13(5-10-17)21(25)2 0-18-11-8-16(24)12-19(18) 27-22(20)14-2-6-15(23)7-3 -14/h2-12,23-24H,1H3; PYIMIJKXPOXOFJ-UHFFFAOYSA-N |
COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc (O)cc4; O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2) c4ccc(OC)cc4; COc1ccc(cc1)C(=O)c2c3ccc(c c3sc2c4ccc(cc4)O)O |
[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE |
| 46557 |  X1I |
1 | C46 H37 F4 Ir N7 O3 | InChI=1S/C24H25N5O3.2C11H 6F2N.Ir/c1-24(2,3)32-23(3 1)29-21(14-17-9-12-25-13- 10-17)22(30)28-16-18-7-8- 20(27-15-18)19-6-4-5-11-2 6-19;2*12-8-4-5-9(10(13)7 -8)11-3-1-2-6-14-11;/h4-1 3,15-16,21H,14H2,1-3H3,(H ,29,31);2*1-4,6-7H;/q;;;+ 1/b28-16-;;;/t21-;;;/m0.. ./s1; LDKNWUFMVCZIBD-KTTJNWLLSA-N |
CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=C c2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc (F)cc(F)c5c6ccccn6)c4)c7ccccn7; CC(C)(C) OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2) c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5 c6ccccn6)c4)c7ccccn7; CC(C)(C)OC(=O)NC(C c1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N]( [Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9 cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4; CC(C )(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2 =C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7 C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N ]61)F)F)C=CC=C4; Fc1cc2c(c(F)c1)c1ccccn1 [Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc 1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C) Cc1ccncc1 |
{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) |
| 46558 |  X1J ZINC000068591508 |
3 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-7(1 3)12-5-8-2-3-10(11)4-9(8) 6-12/h2-4H,5-6,11H2,1H3; YIOYWZUOBVMFGA-UHFFFAOYSA-N |
CC(=O)N1Cc2ccc(cc2C1)N; c2c1c(CN(C1)C(=O )C)ccc2N; CC(=O)N1Cc2ccc(N)cc2C1 |
1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one |
| 46559 |  X1K ZINC000166794629 |
2 | C20 H31 N O4 | InChI=1S/C20H31NO4/c1-11- 13(9-15(23)12-8-17(24)21- 18(12)25)20(4)7-5-6-19(2, 3)16(20)10-14(11)22/h12-1 6,22-23H,1,5-10H2,2-4H3,( H,21,24,25)/t12-,13+,14+, 15+,16+,20-/m1/s1; PPQGMYUYEYHPEL-ZVZFHZCBSA-N |
CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O) NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C @H]3CC(=O)NC3=O)O)O)(C)C |
(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 46560 |  X1L |
1 | C20 H23 F2 N3 O4 S | InChI=1S/C20H23F2N3O4S/c1 -20(21,22)19-23-12-15(18( 25-19)29-14-6-4-3-5-7-14) 17(26)24-16(13-8-9-13)10- 11-30(2,27)28/h3-7,12-13, 16H,8-11H2,1-2H3,(H,24,26 ); DBNMEVJJGIPVCE-UHFFFAOYSA-N |
CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)= O)C2CC2)c(Oc3ccccc3)n1; CC(c1ncc(c(n1)Oc 2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F; FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CC S(C)(=O)=O)C1CC1; CC(c1ncc(c(n1)Oc2ccccc 2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F; C C(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C 2CC2)c(Oc3ccccc3)n1 |
N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide |
| 46561 |  X1M CHEMBL4558231 ZINC000051523626 |
1 | C8 H12 N2 O | InChI=1S/C8H12N2O/c1-9-6- 7-4-3-5-8(10-7)11-2/h3-5, 9H,6H2,1-2H3; ZCDSYDMWOVSOBD-UHFFFAOYSA-N |
c1(nc(OC)ccc1)CNC; CNCc1cccc(OC)n1; CNCc 1cccc(n1)OC |
1-(6-methoxypyridin-2-yl)-N-methylmethanamine |
| 46562 |  X1N ZINC000103560728 |
2 | C16 H13 N5 O2 S | InChI=1S/C16H13N5O2S/c1-9 -18-13-6-5-10-8-17-16(20- 14(10)15(13)24-9)19-11-3- 2-4-12(7-11)21(22)23/h2,4 ,7-8H,3,5-6H2,1H3/b19-11-; CMWWYSDXIZEJPA-ODLFYWEKSA-N |
[O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc( nc2CC3)C)\C=4; Cc1nc2c(s1)-c3c(cnc(n3)N= C4CC=CC(=C4)[N+](=O)[O-])CC2; Cc1sc2c(CC c3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1 |
2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE |
| 46563 |  X1O |
1 | C41 H30 F4 Ir N6 O | InChI=1S/C19H18N4O.2C11H6 F2N.Ir/c24-19(7-5-15-8-11 -20-12-9-15)23-14-16-4-6- 18(22-13-16)17-3-1-2-10-2 1-17;2*12-8-4-5-9(10(13)7 -8)11-3-1-2-6-14-11;/h1-4 ,6,8-13H,5,7,14H2,(H,23,2 4);2*1-4,6-7H;/q;;;+1; NEHHQRNZQGEUJN-UHFFFAOYSA-N |
c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[I r+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8) F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F; Fc1cc( F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4c cccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn 7; Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc( F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CN C(=O)CCc1ccncc1 |
{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) |
| 46564 |  X1P CHEMBL1236752 |
3 | C5 H11 O8 P | InChI=1S/C5H11O8P/c6-2-1- 12-5(4(8)3(2)7)13-14(9,10 )11/h2-8H,1H2,(H2,9,10,11 )/t2-,3+,4-,5-/m1/s1; ILXHFXFPPZGENN-KKQCNMDGSA-N |
C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O )O)O)O; O[CH]1CO[CH](O[P](O)(O)=O)[CH](O )[CH]1O; C1C(C(C(C(O1)OP(=O)(O)O)O)O)O; O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@ H]1O; O=P(OC1OCC(O)C(O)C1O)(O)O |
1-O-phosphono-alpha-D-xylopyranose; 1-O-phosphono-alpha-D-xylose; 1-O-phosphono-D-xylose; 1-O-phosphono-xylose |
| 46565 |  X1Q CHEMBL5419267 |
2 | C19 H21 N5 | InChI=1S/C19H21N5/c1-3-20 -14-19-21-22-23-24(19)13- 12-16-10-7-11-18(15(16)2) 17-8-5-4-6-9-17/h4-13,20H ,3,14H2,1-2H3/b13-12+; WDSZHUIPBINVDD-OUKQBFOZSA-N |
CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3; CCN Cc1nnnn1C=Cc2cccc(c2C)c3ccccc3 |
~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine |
| 46566 |  X1R |
2 | C6 H12 O4 S | InChI=1S/C6H12O4S/c1-2-4- 11(9,10)5-3-6(7)8/h2-5H2, 1H3,(H,7,8); MVRIMOMHOJBOKT-UHFFFAOYSA-N |
CCCS(=O)(=O)CCC(=O)O; CCC[S](=O)(=O)CCC( O)=O; O=C(O)CCS(=O)(=O)CCC |
3-(PROPYLSULFONYL)PROPANOIC ACID |
| 46567 |  X1S ZINC000001848385 |
2 | C3 H6 O5 S | InChI=1S/C3H6O5S/c4-3(5)1 -2-9(6,7)8/h1-2H2,(H,4,5) (H,6,7,8); OURSFPZPOXNNKX-UHFFFAOYSA-N |
OC(=O)CC[S](O)(=O)=O; C(CS(=O)(=O)O)C(=O )O; O=C(O)CCS(=O)(=O)O |
3-SULFOPROPANOIC ACID |
| 46568 |  X1T |
4 | C21 H22 F2 N4 O3 | InChI=1S/C21H22F2N4O3/c1- 2-30-18-9-19-24-14(8-13-6 -7-29-12-13)10-27(19)11-1 7(18)26-21(28)16-5-3-4-15 (25-16)20(22)23/h3-5,9-11 ,13,20H,2,6-8,12H2,1H3,(H ,26,28)/t13-/m0/s1; OJFHALJCAIWBCB-ZDUSSCGKSA-N |
FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)C C1CCOC1; CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC (=O)c4cccc(n4)C(F)F; CCOc1cc2nc(C[C@H]3C COC3)cn2cc1NC(=O)c4cccc(n4)C(F)F; CCOc1c c2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC 4; CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F) F)C[C@H]4CCOC4 |
6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide |
| 46569 |  X1V |
5 | C26 H32 Cl N5 O5 S3 | InChI=1S/C26H32ClN5O5S3/c 1-15(2)22-26(37)29-13-16- 4-3-5-17(12-16)23(34)31-1 8(14-30-25(36)19-6-7-20(2 7)40-19)24(35)28-9-11-39- 38-10-8-21(33)32-22/h3-7, 12,15,18,22H,8-11,13-14H2 ,1-2H3,(H,28,35)(H,29,37) (H,30,36)(H,31,34)(H,32,3 3)/t18-,22+/m0/s1; YNRUDSNJNOWNHB-PGRDOPGGSA-N |
CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H] (C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl; CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC( =O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3; C C(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCS SCCC(=O)N1)CNC(=O)c3ccc(s3)Cl; CC(C)[CH] 1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)c c2)NC(=O)c3cccc(CNC1=O)c3 |
5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide; macrocycle X1vE; 5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide |
| 46570 |  X1W |
1 | C27 H32 N6 O | InChI=1S/C27H32N6O/c1-19( 2)22-15-30-33-26(29-14-20 -9-5-3-6-10-20)13-25(32-2 7(22)33)31-23-16-28-17-24 (23)34-18-21-11-7-4-8-12- 21/h3-13,15,19,23-24,28-2 9H,14,16-18H2,1-2H3,(H,31 ,32)/t23-,24+/m0/s1; OILLVYGGTARBHU-BJKOFHAPSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH] 4OCc5ccccc5)nc12; CC(C)c1cnn2c1nc(cc2NCc 3ccccc3)NC4CNCC4OCc5ccccc5; CC(C)c1cnn2c 1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4OCc5cc ccc5; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4 CNC[C@H]4OCc5ccccc5)nc12 |
N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
| 46571 |  X1X ZINC000034455266 |
4 | C6 H10 O7 | InChI=1S/C6H10O7/c7-1-2(8 )4(5(10)11)13-6(12)3(1)9/ h1-4,6-9,12H,(H,10,11)/t1 -,2+,3-,4-,6-/m0/s1; AEMOLEFTQBMNLQ-JWKHNPINSA-N |
[C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C( =O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[ CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O =C(O)C1OC(O)C(O)C(O)C1O; O[C@H]1O[C@@H]( [C@H](O)[C@H](O)[C@@H]1O)C(O)=O |
alpha-D-talopyranuronic acid; alpha-D-taluronic acid; D-taluronic acid; taluronic acid; alpha-D-taluronate |
| 46572 |  X1Y |
0 | C10 H20 N2 O2 | InChI=1S/C10H20N2O2/c13-9 -6-7-12(10(14)11-9)8-4-2- 1-3-5-8/h8-11,13-14H,1-7H 2/t9-,10-/m1/s1; QJXOGSBPPLHAFK-NXEZZACHSA-N |
O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1; N1(C(O) NC(O)CC1)C2CCCCC2; C1CCC(CC1)N2CCC(NC2O) O; C1CCC(CC1)N2CC[C@H](N[C@H]2O)O; O[CH] 1CCN(C2CCCCC2)[CH](O)N1 |
(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol |
| 46573 |  X1Z |
2 | C29 H43 F2 N5 O6 S | InChI=1S/C29H43F2N5O6S/c1 -42-17-20(25(39)36-28(10- 5-11-28)23(37)27(41)33-16 -21-32-14-15-43-21)34-26( 40)22(18-6-3-2-4-7-18)35- 24(38)19-8-12-29(30,31)13 -9-19/h14-15,18-20,22-23, 37H,2-13,16-17H2,1H3,(H,3 3,41)(H,34,40)(H,35,38)(H ,36,39)/t20-,22-,23-/m1/s 1; UHHQICGXTSMHIU-YMPZKCBVSA-N |
COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC (=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F; COC [C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs 2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC 4)(F)F; COC[CH](NC(=O)[CH](NC(=O)C1CCC(F )(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C( =O)NCc4sccn4; COC[C@@H](NC(=O)[C@H](NC(= O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3) [C@H](O)C(=O)NCc4sccn4 |
~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide |
| 46574 |  X20 CHEMBL3109940 ZINC000095920983 |
1 | C24 H24 Cl N5 O4 | InChI=1S/C24H24ClN5O4/c1- 24(2,3)34-23(32)30-18-10- 21(27-11-15(18)9-19(30)20 -12-26-13-33-20)28-17-7-6 -14(8-16(17)25)22(31)29(4 )5/h6-13H,1-5H3,(H,27,28); VGVIWBCNXYVLQY-UHFFFAOYSA-N |
CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4c cc(cc4Cl)C(=O)N(C)C; CN(C)C(=O)c1ccc(Nc2 cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(C l)c1; O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n (c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4 |
tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate |
| 46575 |  X21 CHEMBL3109945 |
1 | C26 H26 Cl N7 O2 | InChI=1S/C26H26ClN7O2/c1- 26(2,3)36-25(35)34-21(18- 12-30-33(5)14-18)9-17-11- 29-24(10-22(17)34)31-20-7 -6-16(8-19(20)27)23-13-28 -15-32(23)4/h6-15H,1-5H3, (H,29,31); BXKNUXDLZJPPBO-UHFFFAOYSA-N |
Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C )cc3n2C(=O)OC(C)(C)C; Clc2cc(c1cncn1C)cc c2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)( C)C)c5; CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cn n(c3)C)Nc4ccc(cc4Cl)c5cncn5C |
tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate |
| 46576 |  X22 CHEMBL573550 ZINC000039090749 |
18 | C28 H36 N4 O4 | InChI=1S/C28H36N4O4/c1-2- 22(29)26(34)31-25-20(17-3 3)13-14-21-15-16-23(32(21 )28(25)36)27(35)30-24(18- 9-5-3-6-10-18)19-11-7-4-8 -12-19/h3-12,20-25,33H,2, 13-17,29H2,1H3,(H,30,35)( H,31,34)/t20-,21+,22+,23+ ,25+/m1/s1; WXYVFFGXHFXTLU-FCRIMTMASA-N |
CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@ H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC (=O)C(N)CC)C(CCC3CC4)CO; CC[CH](N)C(=O)N [CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N C(c3ccccc3)c4ccccc4; CC[C@H](N)C(=O)N[C@ H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O )NC(c3ccccc3)c4ccccc4; CCC(C(=O)NC1C(CCC 2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO )N |
(3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide; 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide |
| 46577 |  X23 CHEMBL575807 ZINC000039091380 |
14 | C28 H37 N5 O3 | InChI=1S/C28H37N5O3/c1-2- 22(30)26(34)32-25-20(17-2 9)13-14-21-15-16-23(33(21 )28(25)36)27(35)31-24(18- 9-5-3-6-10-18)19-11-7-4-8 -12-19/h3-12,20-25H,2,13- 17,29-30H2,1H3,(H,31,35)( H,32,34)/t20-,21+,22+,23+ ,25+/m1/s1; XXJHZERDDCOFPK-FCRIMTMASA-N |
CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2 CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC (=O)C(N)CC)C(CCC3CC4)CN; CC[CH](N)C(=O)N [CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)N C(c3ccccc3)c4ccccc4; CC[C@@H](C(=O)N[C@H ]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c 3ccccc3)c4ccccc4)CN)N; CCC(C(=O)NC1C(CCC 2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN )N |
(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide; 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide |
| 46578 |  X24 CHEMBL1615283 |
3 | C30 H38 N4 O3 | InChI=1S/C30H38N4O3/c1-30 (2,3)37-29(36)33-19-22-10 -8-21(9-11-22)18-32-28(35 )25-16-27(23-14-12-20(17- 31)13-15-23)34-26-7-5-4-6 -24(25)26/h4-7,12-16,21-2 2H,8-11,17-19,31H2,1-3H3, (H,32,35)(H,33,36)/t21-,2 2-; XMVDERVZJOZBTJ-HZCBDIJESA-N |
CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c 2cc(nc3ccccc23)c4ccc(CN)cc4; O=C(OC(C)(C )C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3 ccc(cc3)CN; CC(C)(C)OC(=O)NCC1CCC(CC1)CN C(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN; CC(C) (C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2c c(nc3ccccc23)c4ccc(CN)cc4 |
TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE |
| 46579 |  X25 CHEMBL2171217 ZINC000095556342 |
3 | C23 H23 N3 O3 | InChI=1S/C23H23N3O3/c1-15 -21-18(27-17-10-12-24-13- 11-17)8-5-9-19(21)28-22(1 5)23-25-20(26-29-23)14-16 -6-3-2-4-7-16/h2-9,17,24H ,10-14H2,1H3; QVBWWXFSCCHYFK-UHFFFAOYSA-N |
Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccc cc5; Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc 5ccccc5)n4; n1c(onc1Cc2ccccc2)c4oc5cccc( OC3CCNCC3)c5c4C |
4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine |
| 46580 |  X26 |
1 | C37 H48 N8 O3 | InChI=1S/C37H48N8O3/c1-25 (2)48-33-23-26(35(46)44-1 7-15-27(16-18-44)43-21-19 -41(3)20-22-43)13-14-30(3 3)39-37-38-24-32-34(40-37 )45(28-9-5-6-10-28)31-12- 8-7-11-29(31)36(47)42(32) 4/h7-8,11-14,23-25,27-28H ,5-6,9-10,15-22H2,1-4H3,( H,38,39,40); BSUIAMSRPQCIKT-UHFFFAOYSA-N |
CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N (C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7 ; O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4 )Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C )CC7; CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccc cc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN (CC7)C |
11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46581 |  X27 |
1 | C27 H33 N7 O2 | InChI=1S/C27H33N7O2/c1-18 (2)34-21-9-7-6-8-20(21)26 (35)32(4)23-17-28-27(30-2 5(23)34)29-19-10-11-22(24 (16-19)36-5)33-14-12-31(3 )13-15-33/h6-11,16-18H,12 -15H2,1-5H3,(H,28,29,30); OIBWIGLECGTHPO-UHFFFAOYSA-N |
CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc( c(c4)OC)N5CCN(CC5)C)C; COc1cc(Nc2ncc3N(C )C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)C C5; O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4 ccc(c(c4)OC)N5CCN(CC5)C)C |
2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| 46582 |  X28 CHEMBL4457557 ZINC000584905753 |
2 | C23 H21 N O3 | InChI=1S/C23H21NO3/c24-23 (27)20-11-9-18(13-16-5-2- 1-3-6-16)15-21(20)19-8-4- 7-17(14-19)10-12-22(25)26 /h1-9,11,14-15H,10,12-13H 2,(H2,24,27)(H,25,26); UHEGDWIZAOPGIY-UHFFFAOYSA-N |
c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O )C(=O)N; NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc (CCC(O)=O)c3 |
3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID |
| 46583 |  X29 ZINC000098209600 |
1 | C12 H7 Br Cl N3 O2 | InChI=1S/C12H7BrClN3O2/c1 3-6-1-2-11-15-16-12(17(11 )5-6)7-3-8(14)10(19)4-9(7 )18/h1-5,18-19H; NLZHDDXNSHMPRC-UHFFFAOYSA-N |
Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O; c1cc2 nnc(n2cc1Br)c3cc(c(cc3O)O)Cl; Oc1cc(O)c( cc1Cl)c2nnc3ccc(Br)cn23 |
4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol |
| 46584 |  X2A ZINC000205036373 |
2 | C50 H58 N6 O8 | InChI=1S/C50H58N6O8/c51-3 1-33-7-1-9-37(27-33)35-15 -23-55(24-16-35)43(57)39- 11-3-13-41(29-39)53-45(59 )49(62)48(21-6-22-48)63-5 0(64-49,47(61)19-5-20-47) 46(60)54-42-14-4-12-40(30 -42)44(58)56-25-17-36(18- 26-56)38-10-2-8-34(28-38) 32-52/h1-4,7-14,27-30,35- 36,61-62H,5-6,15-26,31-32 ,51-52H2,(H,53,59)(H,54,6 0)/t49-,50+/m0/s1; SNRGDRCFKQFZAO-LOYCUKJKSA-N |
NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(N C(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6ccc c(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9 (O)CCC9)c3; NCc1cccc(c1)[CH]2CCN(CC2)C(= O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(= O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN )c8)C9(O)CCC9)c3; c1cc(cc(c1)C2CCN(CC2)C (=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C( =O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)C N)C9(CCC9)O)O)CN; c1cc(cc(c1)C2CCN(CC2)C (=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@] (O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cc cc(c8)CN)C9(CCC9)O)O)CN; O=C(N2CCC(c1ccc c(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45 CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN )CC7)ccc8)C9(O)CCC9 |
(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide |
| 46585 |  X2B |
1 | C56 H43 Ir N7 O2 | InChI=1S/C26H23N5O2.2C15H 10N.Ir/c32-25(21-6-2-1-3- 7-21)31-24(16-19-11-14-27 -15-12-19)26(33)30-18-20- 9-10-23(29-17-20)22-8-4-5 -13-28-22;2*1-2-6-12(7-3- 1)15-11-10-13-8-4-5-9-14( 13)16-15;/h1-15,17,24H,16 ,18H2,(H,30,33)(H,31,32); 2*1-6,8-11H;/q;;;+1/t24-; ;;/m0.../s1; BFGVORUPINRCOM-VRMKZKMYSA-N |
c1ccc(cc1)C(=O)N[C@@H](Cc2ccncc2)C(=O)NC C3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8 C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC =CC2=[N]71)C=CC=C5; c1ccc(cc1)C(=O)NC(Cc 2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([I r+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccc cc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5; O=C(N Cc1ccc(nc1)c2ccccn2)[CH](Cc3ccncc3)NC(=O )c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c 8ccccc8c9ccc%10ccccc%10n9; O=C(NCc1ccc(n c1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4cccc c4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8 c9ccc%10ccccc%10n9; O=C(NCc1ccc2c3ccccn3 [Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc 3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)C c1ccncc1 |
{N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+) |
| 46586 |  X2C ZINC000095592860 |
2 | C23 H32 N4 O | InChI=1S/C23H32N4O/c1-15- 4-3-5-17(8-15)20-12-21(20 )26-6-7-28-22-14-25-13-18 (22)11-19-9-16(2)10-23(24 )27-19/h3-5,8-10,18,20-22 ,25-26H,6-7,11-14H2,1-2H3 ,(H2,24,27)/t18-,20+,21-, 22+/m1/s1; AMEMBWOWTMXVHT-ZDFPQIBNSA-N |
Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N )C; Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3C NC[C@H]3Cc4cc(cc(n4)N)C; O(CCNC2CC2c1ccc c(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C; Cc1cccc (c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4 cc(C)cc(N)n4; Cc1cccc(c1)[CH]2C[CH]2NCCO [CH]3CNC[CH]3Cc4cc(C)cc(N)n4 |
4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine |
| 46587 |  X2D ZINC000095589939 |
4 | C22 H29 Cl N4 O | InChI=1S/C22H29ClN4O/c1-1 4-7-18(27-22(24)8-14)10-1 6-12-25-13-21(16)28-6-5-2 6-20-11-19(20)15-3-2-4-17 (23)9-15/h2-4,7-9,16,19-2 1,25-26H,5-6,10-13H2,1H3, (H2,24,27)/t16-,19+,20-,2 1+/m1/s1; SLFXGXAWJWFFCO-RCOXNQKVSA-N |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@ H]3C[C@H]3c4cccc(c4)Cl; Cc1cc(N)nc(C[CH] 2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c 4)Cl; Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3n c(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H ]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1 |
6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 46588 |  X2E CHEMBL2365462 ZINC000095586845 |
4 | C22 H31 F N4 O | InChI=1S/C22H31FN4O/c1-15 -8-20(27-22(24)9-15)12-18 -13-25-14-21(18)28-7-6-26 -16(2)10-17-4-3-5-19(23)1 1-17/h3-5,8-9,11,16,18,21 ,25-26H,6-7,10,12-14H2,1- 2H3,(H2,24,27)/t16-,18-,2 1+/m1/s1; AUSIEXNWJKDTQY-BLIXFSHQSA-N |
C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2C c3cc(C)cc(N)n3; Cc1cc(nc(c1)N)CC2CNCC2OC CNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c1)N CCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; Fc1cccc (c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C; C c1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H] (C)Cc3cccc(c3)F |
6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 46589 |  X2F |
9 | C5 H9 F O4 | InChI=1S/C5H9FO4/c6-3-4(8 )2(7)1-10-5(3)9/h2-5,7-9H ,1H2/t2-,3-,4+,5+/m1/s1; YVMHSZGJGHRGOD-MBMOQRBOSA-N |
O[CH]1CO[CH](O)[CH](F)[CH]1O; C1[C@H]([C @@H]([C@H]([C@H](O1)O)F)O)O; C1C(C(C(C(O 1)O)F)O)O; O[C@@H]1CO[C@H](O)[C@H](F)[C@ H]1O; FC1C(O)C(O)COC1O |
2-deoxy-2-fluoro-alpha-D-xylopyranose; 2-DEOXY-2-FLUORO XYLOPYRANOSE; 2-deoxy-2-fluoro-alpha-D-xylose; 2-deoxy-2-fluoro-D-xylose; 2-deoxy-2-fluoro-xylose |
| 46590 |  X2G CHEMBL4781540 |
1 | C21 H15 F2 N3 O7 S | InChI=1S/C21H15F2N3O7S/c2 2-15-10-14(2-1-6-24)11-17 (12-15)32-18-4-3-16(33-34 (23,29)30)13-19(18)31-9-8 -26-7-5-20(27)25-21(26)28 /h1-5,7,10-13H,8-9H2,(H,2 5,27,28)/b2-1+; HGGIZBJCOFSILC-OWOJBTEDSA-N |
Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC( =O)NC3=O)cc(C=CC#N)c1; [C@H](=CC#N)c1cc( cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS( =O)(=O)F)F; c1cc(c(cc1OS(=O)(=O)F)OCCN2C =CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N; c1c c(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc 3cc(cc(c3)F)C=CC#N; Fc1cc(Oc2ccc(O[S](F) (=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N )c1 |
4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate |
| 46591 |  X2H CHEMBL1801932 ZINC000043207770 |
1 | C22 H32 N6 | InChI=1S/C22H32N6/c1-17(2 )19-16-26-28-21(25-15-18- 10-6-5-7-11-18)14-20(27-2 2(19)28)24-13-9-4-3-8-12- 23/h5-7,10-11,14,16-17,25 H,3-4,8-9,12-13,15,23H2,1 -2H3,(H,24,27); DNYBIOICMDTDAP-UHFFFAOYSA-N |
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 ; CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCCCCCCN |
~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine |
| 46592 |  X2I |
9 | C33 H40 N4 O6 | InChI=1S/C33H40N4O6/c1-7- 20-19(6)32(42)37-27(20)14 -25-18(5)23(10-12-31(40)4 1)29(35-25)15-28-22(9-11- 30(38)39)17(4)24(34-28)13 -26-16(3)21(8-2)33(43)36- 26/h8,14,26,34-35H,2,7,9- 13,15H2,1,3-6H3,(H,36,43) (H,37,42)(H,38,39)(H,40,4 1)/b27-14-/t26-/m1/s1; VPVJAAZCMDJQMG-WLUDIELQSA-N |
O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[N H]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1C CC(=O)O; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc 3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC (O)=O)c(CCC(O)=O)c2C; CCC1=C(C(=O)NC1=Cc 2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4C(=C(C(=O )N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CCC\1 =C(C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([n H]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O) O)CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH ]c(Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c 3CCC(O)=O)c(CCC(O)=O)c2C |
(15,16)-DIHYDROBILIVERDIN (SINGLY LINKED); 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
| 46593 |  X2J CHEMBL4777651 |
1 | C21 H15 Cl F N3 O7 S | InChI=1S/C21H15ClFN3O7S/c 22-15-10-14(2-1-6-24)11-1 7(12-15)32-18-4-3-16(33-3 4(23,29)30)13-19(18)31-9- 8-26-7-5-20(27)25-21(26)2 8/h1-5,7,10-13H,8-9H2,(H, 25,27,28)/b2-1+; RUPMZEQONCTYBJ-OWOJBTEDSA-N |
c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O )Oc3cc(cc(c3)Cl)C=CC#N; c1cc(c(cc1OS(=O) (=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl) /C=C/C#N; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc (\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1; [C @H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC (=O)C=C3)=O)OS(=O)(=O)F)Cl; F[S](=O)(=O) Oc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC (=O)NC3=O)c1 |
4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate |
| 46594 |  X2K CHEMBL597181 ZINC000045364366 |
1 | C15 H15 N3 O | InChI=1S/C15H15N3O/c1-8-5 -9(2)17-14(8)7-12-11-6-10 (16)3-4-13(11)18-15(12)19 /h3-7,17H,16H2,1-2H3,(H,1 8,19)/b12-7-; XYONNOXYJMPBMA-GHXNOFRVSA-N |
O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C; C c1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1; C c1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1 ; Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C; Cc 1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C |
(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one |
| 46595 |  X2L CHEMBL591696 ZINC000045338024 |
1 | C16 H14 N2 O2 | InChI=1S/C16H14N2O2/c1-20 -12-5-2-10(3-6-12)8-14-13 -9-11(17)4-7-15(13)18-16( 14)19/h2-9H,17H2,1H3,(H,1 8,19)/b14-8-; DYCBCUFDDRQCID-ZSOIEALJSA-N |
COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N; O=C 2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3; COc1c cc(cc1)C=C2C(=O)Nc3ccc(N)cc23; COc1ccc(c c1)C=C2c3cc(ccc3NC2=O)N; COc1ccc(cc1)\C= C\2C(=O)Nc3ccc(N)cc\23 |
(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE |
| 46596 |  X2M CHEMBL276711 DB06436 ZINC000012410091 |
2 | C15 H14 N2 O | InChI=1S/C15H14N2O/c1-9-7 -10(2)16-14(9)8-12-11-5-3 -4-6-13(11)17-15(12)18/h3 -8,16H,1-2H3,(H,17,18)/b1 2-8-; WUWDLXZGHZSWQZ-WQLSENKSSA-N |
Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C; Cc1cc([ nH]c1\C=C/2\c3ccccc3NC2=O)C; Cc1[nH]c(\C =C2/C(=O)Nc3ccccc23)c(C)c1; Cc1[nH]c(C=C 2C(=O)Nc3ccccc23)c(C)c1; O=C2C(\c1ccccc1 N2)=C/c3c(cc(n3)C)C |
(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE |
| 46597 |  X2N CHEMBL1397 DB01263 ZINC000003938482 |
11 | C37 H42 F2 N8 O4 | InChI=1S/C37H42F2N8O4/c1- 3-35(26(2)48)47-36(49)46( 25-42-47)31-7-5-29(6-8-31 )43-14-16-44(17-15-43)30- 9-11-32(12-10-30)50-20-27 -19-37(51-21-27,22-45-24- 40-23-41-45)33-13-4-28(38 )18-34(33)39/h4-13,18,23- 27,35,48H,3,14-17,19-22H2 ,1-2H3/t26-,27+,35-,37-/m 0/s1; RAGOYPUPXAKGKH-XAKZXMRKSA-N |
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2 )N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn 6cncn6)c7ccc(F)cc7F)cc4; O=C1N(N=CN1c2cc c(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc 4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C; CCC(C(C) O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4cc c(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F; CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc( cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC 5)(Cn6cncn6)c7ccc(cc7F)F; CC[CH]([CH](C) O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc( OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)c c4 |
POSACONAZOLE |
| 46598 |  X2O ZINC000064744240 |
3 | C20 H25 N O2 S | InChI=1S/C20H25NO2S/c1-3- 15(2)20(16-10-6-4-7-11-16 ,17-12-8-5-9-13-17)24-14- 18(21)19(22)23/h4-13,15,1 8H,3,14,21H2,1-2H3,(H,22, 23)/t15-,18+/m1/s1; AEXWHNCQYTYTMP-QAPCUYQASA-N |
CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H] (C(=O)O)N; CC[CH](C)C(SC[CH](N)C(O)=O)(c 1ccccc1)c2ccccc2; CCC(C)C(c1ccccc1)(c2cc ccc2)SCC(C(=O)O)N; CC[C@@H](C)C(SC[C@H]( N)C(O)=O)(c1ccccc1)c2ccccc2; O=C(O)C(N)C SC(c1ccccc1)(c2ccccc2)C(C)CC |
(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID; S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE |
| 46599 |  X2P CHEMBL3623814 ZINC000222573185 |
1 | C25 H25 Cl F N3 O5 | InChI=1S/C25H25ClFN3O5/c1 -12(31)10-29-23(34)20-15- 5-7-28(11-13-2-3-18(27)17 (26)8-13)22(33)19(15)21(3 2)24(35)30(20)25(29)6-4-1 4-9-16(14)25/h2-3,8,12,14 ,16,31-32H,4-7,9-11H2,1H3 /t12-,14-,16+,25+/m0/s1; SUYSDXIXCVFTRC-UCVJIWRCSA-N |
C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O) N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6 )Cl)F)O; CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C (=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O; C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c 4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56 ; C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(C l)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C [C@@H]56; N13C5(N(CC(C)O)C(C1=C4CCN(Cc2c cc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC5 6 |
(1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
| 46600 |  X2Q |
2 | C53 H38 Ir N6 O S2 | InChI=1S/C19H18N4O.2C17H1 0NS.Ir/c24-19(7-5-15-8-11 -20-12-9-15)23-14-16-4-6- 18(22-13-16)17-3-1-2-10-2 1-17;2*1-3-7-14-12(5-1)9- 10-15(18-14)17-11-13-6-2- 4-8-16(13)19-17;/h1-4,6,8 -13H,5,7,14H2,(H,23,24);2 *1-10H;/q;;;+1; LARUPIXEODYXGB-UHFFFAOYSA-N |
O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.s4c5 ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9 n8)c4c%10ccc%11ccccc%11n%10; O=C(CCc1ccn cc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc 5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccc cc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]4 5(c6c3sc7c6cccc7)(c8c9ccccc9sc8C1=CC=C2C =CC=CC2=[N]41)[N]1=C(C=CC=C1)C1=[N]5C=C( C=C1)CNC(=O)CCc1ccncc1 |
{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+) |