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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 28401 |  IF2 CHEMBL3940291 |
4 | C18 H22 N6 | InChI=1S/C18H22N6/c1-13-1 4(20-16-8-4-3-7-15(16)19- 13)9-10-17-21-18(22-23(17 )2)24-11-5-6-12-24/h3-4,7 -8H,5-6,9-12H2,1-2H3; ZUAIWYADJGPJRY-UHFFFAOYSA-N |
Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4; Cc1c (nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4; Cn1nc( nc1CCc1nc2ccccc2nc1C)N1CCCC1 |
2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline |
| 28402 |  IF3 CHEMBL5173725 |
1 | C8 H12 N6 | InChI=1S/C8H12N6/c1-9-6-5 -7(14(3)4-11-5)13-8(10-2) 12-6/h4H,1-3H3,(H2,9,10,1 2,13); YFZMXDSHFHHAQH-UHFFFAOYSA-N |
CNc1c2c(nc(n1)NC)n(cn2)C; CNc1nc(NC)c2nc n(C)c2n1 |
~{N}2,~{N}6,9-trimethylpurine-2,6-diamine |
| 28403 |  IF4 CHEMBL4784707 |
2 | C15 H12 N6 O4 | InChI=1S/C15H12N6O4/c16-1 5-20-11-10(13(23)21-15)17 -6-8(18-11)12(22)19-9(14( 24)25)7-4-2-1-3-5-7/h1-6, 9H,(H,19,22)(H,24,25)(H3, 16,18,20,21,23)/t9-/m0/s1; CKTFFRDVMHUKQB-VIFPVBQESA-N |
NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O )c3ccccc3; c1ccc(cc1)C(C(=O)O)NC(=O)c2cn c3c(n2)N=C(NC3=O)N; c1ccc(cc1)[C@@H](C(= O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N; NC1=Nc 2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3cccc c3 |
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid; (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid |
| 28404 |  IF5 |
4 | C22 H19 N7 O | InChI=1S/C22H19N7O/c30-22 (28-20-10-11-25-29(20)17- 4-2-1-3-5-17)21-19(26-16- 12-23-14-24-13-16)9-8-18( 27-21)15-6-7-15/h1-5,8-15 ,26H,6-7H2,(H,28,30); NDIGSJHLVCILCU-UHFFFAOYSA-N |
O=C(Nc1ccnn1c1ccccc1)c1nc(ccc1Nc1cncnc1) C1CC1; O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4 cncnc4)C5CC5; c1ccc(cc1)n2c(ccn2)NC(=O)c 3c(ccc(n3)C4CC4)Nc5cncnc5 |
6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28405 |  IF6 |
1 | C15 H29 N4 O6 | InChI=1S/C15H28N4O6.H2/c1 6-19-18-8-6-4-2-1-3-5-7-1 7-10-9(15(24)25)11(20)13( 22)14(23)12(10)21;/h9-14, 17,20-23H,1-8H2,(H,24,25) ;1H/t9-,10+,11+,12-,13-,1 4-;/m0./s1; QBQNFUQENFYCMG-GCWNQAICSA-N |
[H].C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O) O)O)O)C(=O)O; O[CH]1[CH](O)[CH](O)[CH]([ CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O; O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O; [H]. C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H ]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O |
(1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY- |
| 28406 |  IF7 |
1 | C6 H11 N O4 | InChI=1S/C6H11NO4/c8-2-3- 1-7-6(11)5(10)4(3)9/h3-5, 8-10H,1-2H2,(H,7,11)/t3-, 4+,5+/m1/s1; ARBXEMIAJIJEQI-WISUUJSJSA-N |
C1C(C(C(C(=O)N1)O)O)CO; C1[C@@H]([C@@H]( [C@@H](C(=O)N1)O)O)CO; OC[CH]1CNC(=O)[CH ](O)[CH]1O; OC[C@H]1CNC(=O)[C@@H](O)[C@H ]1O |
(3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one; ISO-GALACTO-FAGOMINE LACTAM |
| 28407 |  IF8 CHEMBL5395133 |
3 | C24 H25 Br N4 O | InChI=1S/C24H25BrN4O/c25- 18-6-3-7-20-22(18)23(30)2 7-24-28(17-4-1-2-5-17)21- 14-16(8-9-19(21)29(20)24) 15-10-12-26-13-11-15/h3,6 -9,14-15,17,26H,1-2,4-5,1 0-13H2; IGSBTSJQGYDNEI-UHFFFAOYSA-N |
Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(c cc35)C6CCNCC6; c1cc2c(c(c1)Br)C(=O)N=C3N 2c4ccc(cc4N3C5CCCC5)C6CCNCC6 |
4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one |
| 28408 |  IF9 |
6 | C11 H16 F N5 O9 P2 S | InChI=1S/C11H16FN5O9P2S/c 1-11(12)6(18)4(2-24-28(23 ,29)26-27(20,21)22)25-9(1 1)17-3-14-5-7(17)15-10(13 )16-8(5)19/h3-4,6,9,18H,2 H2,1H3,(H,23,29)(H2,20,21 ,22)(H3,13,15,16,19)/t4-, 6-,9-,11-,28+/m1/s1; QCBAKKHBHHSVKS-VXAAHYPFSA-N |
C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(N C3=O)N)CO[P@@](=O)(OP(=O)(O)O)S)O)F; C[C @@]1(F)[C@H](O)[C@@H](CO[P@@](S)(=O)O[P] (O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N; C C1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(OP (=O)(O)O)S)O)F; C[C]1(F)[CH](O)[CH](CO[P ](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC (=Nc23)N |
[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate |
| 28409 |  IFA DB07962 ZINC000053683312 |
2 | C17 H14 F2 I N O4 | InChI=1S/C17H14F2INO4/c1- 25-15(22)4-5-21-17(24)12- 6-9(7-14(20)16(12)23)11-3 -2-10(18)8-13(11)19/h2-3, 6-8,23H,4-5H2,1H3,(H,21,2 4); ZMRRBWRMQPQQAN-UHFFFAOYSA-N |
COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F) F; COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F) cc2F; Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O )OC)c2O |
METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE |
| 28410 |  IFB DB07963 ZINC000053683317 |
2 | C16 H12 F2 I N O4 | InChI=1S/C16H12F2INO4/c17 -9-1-2-10(12(18)7-9)8-5-1 1(15(23)13(19)6-8)16(24)2 0-4-3-14(21)22/h1-2,5-7,2 3H,3-4H2,(H,20,24)(H,21,2 2); YZQVXOZCPWWABX-UHFFFAOYSA-N |
c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC( =O)O; OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc( F)cc2F; Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC( =O)O)c2O |
N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE |
| 28411 |  IFC ZINC000020149011 |
1 | C23 H18 F3 N5 O3 | InChI=1S/C23H18F3N5O3/c1- 13-3-4-17(10-19(13)30-22( 33)20-5-6-28-34-20)29-21( 32)15-7-16(23(24,25)26)9- 18(8-15)31-11-14(2)27-12- 31/h3-12H,1-2H3,(H,29,32) (H,30,33); IYUFHBXMTTXZBE-UHFFFAOYSA-N |
Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cc c(C)c(NC(=O)c4oncc4)c3; Cc1ccc(cc1NC(=O) c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F) (F)F; O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc (c2)C(F)(F)F)ccc3C)c4oncc4 |
N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide; N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide |
| 28412 |  IFE |
4 | C15 H16 Cl N7 | InChI=1S/C15H16ClN7/c1-21 -13(18-15(20-21)22-8-2-3- 9-22)7-5-12-17-14-6-4-11( 16)10-23(14)19-12/h4-7,10 H,2-3,8-9H2,1H3; PUNKGEQWLHDUQV-UHFFFAOYSA-N |
Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl; Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3) Cl; Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CC CC4; Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCC C4; Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CC CC1 |
(4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine |
| 28413 |  IFF |
2 | C53 H62 Br F N8 O5 S | InChI=1S/C53H62BrFN8O5S/c 1-31-45(69-30-56-31)34-16 -14-33(15-17-34)39(57-47( 65)43-28-37(64)29-61(43)4 9(67)46(52(2,3)4)58-50(68 )53(55)22-23-53)12-8-24-6 0-25-20-32(21-26-60)35-18 -19-40-42(27-35)62(36-9-5 -6-10-36)51-59-48(66)44-3 8(54)11-7-13-41(44)63(40) 51/h7,11,13-19,27,30,32,3 6-37,39,43,46,64H,5-6,8-1 0,12,20-26,28-29H2,1-4H3, (H,57,65)(H,58,68)/t37-,3 9+,43+,46-/m1/s1; DUPGTSRNDUFWBT-BYIGUQMMSA-N |
Cc1c(scn1)c2ccc(cc2)C(CCCN3CCC(CC3)c4ccc 5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8 )NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1( CC1)F)O; Cc1c(scn1)c2ccc(cc2)[C@H](CCCN3 CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7B r)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(= O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O; Cc1nc sc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c 7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O )[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F) CC%10)C(C)(C)C; Cc1ncsc1c2ccc(cc2)[C@H]( CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N= C6N(C8CCCC8)c5c4)NC(=O)[C@@H]9C[C@@H](O) CN9C(=O)[C@@H](NC(=O)C%10(F)CC%10)C(C)(C )C |
(2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 28414 |  IFG DB03861 |
3 | C8 H16 N2 O4 | InChI=1S/C8H16N2O4/c1-4(1 2)10-8-7(14)6(13)5(3-11)2 -9-8/h5-9,11,13-14H,2-3H2 ,1H3,(H,10,12)/t5-,6+,7+, 8-/m1/s1; IWVRQJNSUOIUFV-VGRMVHKJSA-N |
CC(=O)NC1C(C(C(CN1)CO)O)O; O=C(NC1NCC(CO )C(O)C1O)C; CC(=O)N[C@H]1NC[C@H](CO)[C@H ](O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@H]( [C@H](CN1)CO)O)O; CC(=O)N[CH]1NC[CH](CO) [CH](O)[CH]1O |
(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE |
| 28415 |  IFH CHEMBL4784707 |
1 | C15 H12 N6 O4 | InChI=1S/C15H12N6O4/c16-1 5-20-11-10(13(23)21-15)17 -6-8(18-11)12(22)19-9(14( 24)25)7-4-2-1-3-5-7/h1-6, 9H,(H,19,22)(H,24,25)(H3, 16,18,20,21,23); CKTFFRDVMHUKQB-UHFFFAOYSA-N |
c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C( NC3=O)N; c1ccc(cc1)[C@H](C(=O)O)NC(=O)c2 cnc3c(n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O )N1)C(=O)NC(C(O)=O)c3ccccc3 |
(2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid; (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid |
| 28416 |  IFI |
4 | C19 H22 N8 O3 | InChI=1S/C19H22N8O3/c1-24 -16(14(12-20-24)18(29)25- 4-2-5-25)17(28)21-13-3-6- 27-15(11-13)22-19(23-27)2 6-7-9-30-10-8-26/h3,6,11- 12H,2,4-5,7-10H2,1H3,(H,2 1,28); XCQNFTGVTQAWMZ-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3) nc(n4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(= O)Nc3ccn4nc(nc4c3)N5CCOCC5; O=C(N1CCC1)c 1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1 |
4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 28417 |  IFJ |
2 | C56 H70 Br N9 O6 S | InChI=1S/C56H70BrN9O6S/c1 -33(29-63-25-21-35(22-26- 63)38-19-20-43-45(27-38)6 5(39-11-8-9-12-39)54-61-5 1(69)47-41(57)13-10-14-44 (47)66(43)54)72-31-42(36- 15-17-37(18-16-36)48-34(2 )58-32-73-48)59-50(68)46- 28-40(67)30-64(46)52(70)4 9(55(3,4)5)60-53(71)56(23 -24-56)62(6)7/h10,13-20,2 7,32-33,35,39-40,42,46,49 ,67H,8-9,11-12,21-26,28-3 1H2,1-7H3,(H,59,68)(H,60, 71)/t33-,40-,42+,46+,49-/ m1/s1; AYSNCSVZNJFPCS-JAHFJGENSA-N |
C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C( =O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@ H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8 )N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C; Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3C CC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br )N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O )[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O; C[ CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O) N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[C H](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C )(C)C)c9ccc(cc9)c%10scnc%10C; Cc1c(scn1) c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4) N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O )C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N( C)C)O |
(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 28418 |  IFK |
1 | C29 H48 O3 | InChI=1S/C29H48O3/c1-20(1 0-8-16-28(3,4)32)24-12-6- 7-13-25-23(11-9-17-29(24, 25)5)15-14-22-18-26(30)21 (2)27(31)19-22/h14-15,20, 24-27,30-32H,2,6-13,16-19 H2,1,3-5H3/b23-15+/t20-,2 4+,25+,26-,27-,29-/m1/s1; NRMYHYALZGOEHF-NTXJFZDQSA-N |
C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C] 12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CC(CCC C(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=C)C (C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@@H]1CCC C[C@H]2C(/CCC[C@]12C)=C/C=C3\C[C@@H](O)C (=C)[C@H](O)C3; C[C@H](CCCC(C)(C)O)[C@@H ]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H] (C(=C)[C@@H](C3)O)O)C |
(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
| 28419 |  IFL CHEMBL1213445 |
8 | C6 H11 N O4 | InChI=1S/C6H11NO4/c8-2-3- 1-7-6(11)5(10)4(3)9/h3-5, 8-10H,1-2H2,(H,7,11)/t3-, 4-,5+/m1/s1; ARBXEMIAJIJEQI-WDCZJNDASA-N |
O=C1NCC(CO)C(O)C1O; C1C(C(C(C(=O)N1)O)O) CO; OC[CH]1CNC(=O)[CH](O)[CH]1O; OC[C@H] 1CNC(=O)[C@@H](O)[C@@H]1O; C1[C@@H]([C@H ]([C@@H](C(=O)N1)O)O)CO |
(3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE; ISOFAGOMINE LACTAM |
| 28420 |  IFM CHEMBL206468 DB04545 ZINC000003813668 |
48 | C6 H13 N O3 | InChI=1S/C6H13NO3/c8-3-4- 1-7-2-5(9)6(4)10/h4-10H,1 -3H2/t4-,5-,6-/m1/s1; QPYJXFZUIJOGNX-HSUXUTPPSA-N |
OC[CH]1CNC[CH](O)[CH]1O; C1[C@@H]([C@H]( [C@@H](CN1)O)O)CO; OC1C(CO)CNCC1O; OC[C@ H]1CNC[C@@H](O)[C@@H]1O; C1C(C(C(CN1)O)O )CO |
5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE; Afegostat; isofagomine; (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL |
| 28421 |  IFN |
4 | C24 H20 Br N5 O4 | InChI=1S/C24H20BrN5O4/c1- 30-10-14(25)7-17(24(30)33 )23(32)29-18-9-20-19(8-16 (18)22(31)26-15-11-34-12- 15)27-21(28-20)13-5-3-2-4 -6-13/h2-10,15H,11-12H2,1 H3,(H,26,31)(H,27,28)(H,2 9,32); WXPYFTHDDRZTRR-UHFFFAOYSA-N |
CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4 COC4)[nH]c(n3)c5ccccc5)Br; O=C(NC1COC1)c 1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1= O)c1ccccc1; CN1C=C(Br)C=C(C(=O)Nc2cc3nc( [nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O |
5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide |
| 28422 |  IFO |
1 | C23 H24 F2 N2 O7 S | InChI=1S/C23H24F2N2O7S/c1 -23(2,35(31)32)21(22(30)3 4-13-15-8-9-16(24)10-19(1 5)25)26-11-17(12-28)27-20 (29)14-33-18-6-4-3-5-7-18 /h3-12,21,26H,13-14H2,1-2 H3,(H,27,29)(H,31,32)/b17 -11-/t21-/m0/s1; YLWXTKUTNLREPM-LRJKXPEMSA-N |
CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(= O)OCc2ccc(F)cc2F)[S](O)=O; CC(C)([C@H](C (=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc 2ccccc2)S(=O)O; CC(C)([C@@H](N\C=C(NC(=O )COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S] (O)=O; CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C( C=O)NC(=O)COc2ccccc2)S(=O)O |
(3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid; penicillin derivative (open form) |
| 28423 |  IFP |
9 | C6 H4 F3 N3 | InChI=1S/C6H4F3N3/c1-3-2- 11-5(6(7,8)9)12-4(3)10/h2 ,10H,1H2; YKFRUALXTUDSBW-UHFFFAOYSA-N |
FC(F)(F)C1=NC(=N)C(=C)C=N1; FC(F)(F)C=1N =CC(=C)/C(=[N@H])N=1; C=C1C=NC(=NC1=N)C( F)(F)F |
2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE; 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE |
| 28424 |  IFQ CHEMBL4789697 |
2 | C17 H16 N6 O4 | InChI=1S/C17H16N6O4/c18-1 7-22-13-12(15(25)23-17)19 -8-11(20-13)14(24)21-10(1 6(26)27)7-6-9-4-2-1-3-5-9 /h1-5,8,10H,6-7H2,(H,21,2 4)(H,26,27)(H3,18,20,22,2 3,25)/t10-/m0/s1; CHPGDIWMRACXGP-JTQLQIEISA-N |
c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c( n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C( =O)N[CH](CCc3ccccc3)C(O)=O; NC1=Nc2nc(cn c2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O ; c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2) N=C(NC3=O)N |
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid; (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid |
| 28425 |  IFR CHEMBL3975467 |
4 | C17 H24 N8 | InChI=1S/C17H24N8/c1-11-1 2(2)18-13(3)25-16(11)19-1 4(21-25)7-8-15-20-17(22-2 3(15)4)24-9-5-6-10-24/h5- 10H2,1-4H3; GSUJGEYMUQOWQA-UHFFFAOYSA-N |
Cc1c(nc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C) C; Cn1nc(nc1CCc1nc2c(C)c(C)nc(C)n2n1)N1C CCC1; Cn1nc(nc1CCc2nn3c(C)nc(C)c(C)c3n2) N4CCCC4 |
(4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| 28426 |  IFS CHEMBL1173337 ZINC000053296834 |
1 | C13 H21 O3 P S | InChI=1S/C13H21O3PS/c1-10 (2)15-17(14,16-11(3)4)13- 8-6-5-7-12(13)9-18/h5-8,1 0-11,18H,9H2,1-4H3; JFZVPWMZPZJUTE-UHFFFAOYSA-N |
CC(C)OP(=O)(c1ccccc1CS)OC(C)C; O=P(OC(C) C)(OC(C)C)c1ccccc1CS; CC(C)O[P](=O)(OC(C )C)c1ccccc1CS |
bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate; Diisopropyl 2-(sulfanylmethyl)phenylphosphonate |
| 28427 |  IFT |
3 | C20 H22 N4 O2 | InChI=1S/C20H22N4O2/c1-12 -19(22-13(2)21-12)15-9-7- 14(8-10-15)11-18(25)23-20 -16-5-3-4-6-17(16)26-24-2 0/h7-10H,3-6,11H2,1-2H3,( H,21,22)(H,23,24,25); UAGJJYCCNWOONA-UHFFFAOYSA-N |
Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc 34)cc2; Cc1c([nH]c(n1)C)c2ccc(cc2)CC(=O) Nc3c4c(on3)CCCC4 |
2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide |
| 28428 |  IFU |
1 | C28 H48 O3 | InChI=1S/C28H48O3/c1-20(9 -7-15-27(2,3)31)25-11-5-6 -12-26-22(10-8-16-28(25,2 6)4)14-13-21-17-23(29)19- 24(30)18-21/h13-14,20,23- 26,29-31H,5-12,15-19H2,1- 4H3/b22-14+/t20-,23-,24-, 25+,26+,28-/m1/s1; XEWIJHYWJALCQQ-UBGSZRSCSA-N |
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C @@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O) C; C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C (/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH2 ][C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2 ][CH](O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CC CC2=CC=C3CC(CC(C3)O)O)C |
(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol |
| 28429 |  IFV CHEMBL3956406 |
4 | C15 H18 Cl N7 | InChI=1S/C15H18ClN7/c1-21 -13(18-15(20-21)22-8-2-3- 9-22)7-5-12-17-14-6-4-11( 16)10-23(14)19-12/h4,6,10 H,2-3,5,7-9H2,1H3; JWWFKKRFLPBIRO-UHFFFAOYSA-N |
Cn1nc(nc1CCc1nc2ccc(Cl)cn2n1)N1CCCC1; Cn 1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)Cl; Cn 1nc(nc1CCc2nn3cc(Cl)ccc3n2)N4CCCC4 |
(4R)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyridine |
| 28430 |  IFW |
1 | C20 H28 N6 O5 | InChI=1S/C20H28N6O5/c1-13 (2)10-16(20(29)24-30)19(2 8)21-8-9-26-11-15(23-25-2 6)12-31-18-7-5-4-6-17(18) 22-14(3)27/h4-7,11,13,16, 30H,8-10,12H2,1-3H3,(H,21 ,28)(H,22,27)(H,24,29)/t1 6-/m1/s1; OJABORXYWINGBT-MRXNPFEDSA-N |
CC(C)CC(C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O )C)C(=O)NO; CC(C)C[CH](C(=O)NO)C(=O)NCCn 1cc(COc2ccccc2NC(C)=O)nn1; CC(C)C[C@@H]( C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)n n1; CC(C)C[C@H](C(=O)NCCn1cc(nn1)COc2ccc cc2NC(=O)C)C(=O)NO |
(2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide |
| 28431 |  IFX |
2 | C16 H16 N6 O3 | InChI=1S/C16H16N6O3/c17-1 6-21-13-12(15(25)22-16)18 -7-11(20-13)14(24)19-10(8 -23)6-9-4-2-1-3-5-9/h1-5, 7,10,23H,6,8H2,(H,19,24)( H3,17,20,21,22,25)/t10-/m 0/s1; KWFPHGVJBSZTTG-JTQLQIEISA-N |
c1ccc(cc1)CC(CO)NC(=O)c2cnc3c(n2)N=C(NC3 =O)N; c1ccc(cc1)C[C@@H](CO)NC(=O)c2cnc3c (n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C (=O)N[C@H](CO)Cc3ccccc3; NC1=Nc2nc(cnc2C (=O)N1)C(=O)N[CH](CO)Cc3ccccc3 |
2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide; (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide |
| 28432 |  IFY |
4 | C21 H20 N4 | InChI=1S/C21H20N4/c1-15-1 7(23-19-11-7-6-10-18(19)2 2-15)12-13-21-24-20(14-25 (21)2)16-8-4-3-5-9-16/h3- 11,14H,12-13H2,1-2H3; UAOCQIAPVSVHRD-UHFFFAOYSA-N |
Cn1cc(nc1CCc1nc2ccccc2nc1C)c1ccccc1; Cc1 c(nc2ccccc2n1)CCc3nc(cn3C)c4ccccc4; Cn1c c(nc1CCc2nc3ccccc3nc2C)c4ccccc4 |
2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline |
| 28433 |  IFZ CHEMBL5192389 |
2 | C6 H6 Br N5 | InChI=1S/C6H6BrN5/c1-8-6- 4-3(9-2-10-6)5(7)12-11-4/ h2H,1H3,(H,11,12)(H,8,9,1 0); AOVWLHFPQGGIAW-UHFFFAOYSA-N |
CNc1ncnc2c(Br)[nH]nc12; CNc1c2c(c([nH]n2 )Br)ncn1 |
3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
| 28434 |  IG ZINC000013544314 |
0 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 7-4-8(14-10(18)13-7)15(2- 12-4)9-6(17)5(16)3(23-9)1 -22-24(19,20)21/h2-3,5-6, 9,16-17H,1H2,(H2,19,20,21 )(H3,11,13,14,18)/t3-,5-, 6-,9-/m1/s1; CGCGQFDYTLYDPF-UUOKFMHZSA-N |
NC1=C2N=CN([CH]3O[CH](CO[P](O)(O)=O)[CH] (O)[CH]3O)C2=NC(=O)N1; O=C3N=C1C(N=CN1C2 OC(C(O)C2O)COP(=O)(O)O)=C(N)N3; C1=NC2=C (NC(=O)N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O) N; C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@ @H]([C@H](O3)COP(=O)(O)O)O)O)N; NC1=C2N= CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O) [C@H]3O)C2=NC(=O)N1 |
ISOGUANOSINE-5'-MONOPHOSPHATE |
| 28435 |  IG0 |
1 | C29 H50 O3 | InChI=1S/C29H50O3/c1-20(1 0-8-16-28(3,4)32)24-12-6- 7-13-25-23(11-9-17-29(24, 25)5)15-14-22-18-26(30)21 (2)27(31)19-22/h14-15,20- 21,24-27,30-32H,6-13,16-1 9H2,1-5H3/b22-14-,23-15+/ t20-,21-,24+,25+,26-,27-, 29-/m1/s1; AVNUSPMNPZNONM-DHXJDUGVSA-N |
CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CCC C[C@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O; C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/ CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH](C )[C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH] (C)[CH](O)C3; CC1C(CC(=CC=C2CCCC3(C2CCCC C3C(C)CCCC(C)(C)O)C)CC1O)O |
(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
| 28436 |  IG1 |
4 | C18 H19 N7 O2 | InChI=1S/C18H19N7O2/c1-23 -15(10-14(22-23)13-6-3-4- 7-19-13)21-17(26)16-12(11 -20-24(16)2)18(27)25-8-5- 9-25/h3-4,6-7,10-11H,5,8- 9H2,1-2H3,(H,21,26); NSPOMBFWRXNIDE-UHFFFAOYSA-N |
Cn1nc(cc1NC(=O)c1c(cnn1C)C(=O)N1CCC1)c1n cccc1; Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn 3C)C(=O)N4CCC4; Cn1ncc(C(=O)N2CCC2)c1C(= O)Nc3cc(nn3C)c4ccccn4 |
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide |
| 28437 |  IG2 |
25 | C6 H11 N2 O6 P | InChI=1S/C6H11N2O6P/c9-5( 2-14-15(11,12)13)6(10)4-1 -7-3-8-4/h1,3,5-6,9-10H,2 H2,(H,7,8)(H2,11,12,13)/t 5-,6-/m0/s1; HFYBTHCYPKEDQQ-WDSKDSINSA-N |
c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; c1c([nH ]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O; O[CH] (CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O[C@@H ](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; O=P (O)(O)OCC(O)C(O)c1cncn1 |
(2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate |
| 28438 |  IG3 CHEMBL5438439 |
1 | C26 H23 N7 O4 S3 | InChI=1S/C26H23N7O4S3/c1- 40(36,37)32-19-9-5-8-18(1 4-19)20-15-38-25(29-20)30 -21(34)16-39-26-31-23-22( 27-11-12-28-23)24(35)33(2 6)13-10-17-6-3-2-4-7-17/h 2-9,11-12,14-15,32H,10,13 ,16H2,1H3,(H,29,30,34); ZQUVBPXCXCKORU-UHFFFAOYSA-N |
CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3 =Nc4c(nccn4)C(=O)N3CCc5ccccc5; C[S](=O)( =O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4 C(=O)N3CCc5ccccc5)n2 |
~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide |
| 28439 |  IG5 |
1 | C31 H52 O4 | InChI=1S/C31H52O4/c1-22(1 0-7-17-30(2,3)35)26-13-5- 6-14-27-24(11-8-18-31(26, 27)4)16-15-23-20-28(33)25 (12-9-19-32)29(34)21-23/h 12,15-16,22,26-29,32-35H, 5-11,13-14,17-21H2,1-4H3/ b23-15-,24-16+,25-12+/t22 -,26+,27+,28-,29-,31-/m1/ s1; UMSSGYONEBAMGL-DNSSBSRKSA-N |
C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/C CC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C @H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC[CH ]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH] (O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=C C=C3CC(C(=CCCO)C(C3)O)O)C; C[C@H](CCCC(C )(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C \C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C |
(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol |
| 28440 |  IG6 CHEMBL5971944 |
4 | C20 H18 F3 N5 | InChI=1S/C20H18F3N5/c1-13 -19(20(21,22)23)25-18-11- 9-15(26-28(13)18)8-10-17- 24-16(12-27(17)2)14-6-4-3 -5-7-14/h3-7,9,11-12H,8,1 0H2,1-2H3; KCTAYNOHWHMWOI-UHFFFAOYSA-N |
Cn1cc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)c4 ccccc4; FC(F)(F)c1nc2ccc(nn2c1C)CCc1nc(c n1C)c1ccccc1; Cc1c(nc2n1nc(cc2)CCc3nc(cn 3C)c4ccccc4)C(F)(F)F |
(4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine |
| 28441 |  IG7 |
3 | C54 H104 N2 O6 S | InChI=1S/C54H104N2O6S/c1- 4-7-10-13-16-19-22-25-28- 31-34-37-40-43-51(57)56-5 0(54(55)60)48-63-47-49(62 -53(59)45-42-39-36-33-30- 27-24-21-18-15-12-9-6-3)4 6-61-52(58)44-41-38-35-32 -29-26-23-20-17-14-11-8-5 -2/h49-50H,4-48H2,1-3H3,( H2,55,60)(H,56,57)/t49-,5 0+/m0/s1; YHUVNRUCZVBSAB-LOYCUKJKSA-N |
CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCC CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N; CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC (=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC C)C(N)=O; CCCCCCCCCCCCCCCC(=O)N[C@H](CSC [C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC CCCCCCCCCC)C(=O)N; CCCCCCCCCCCCCCCC(=O)N [CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(= O)CCCCCCCCCCCCCCC)C(N)=O |
[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate |
| 28442 |  IG8 ZINC000002019245 |
0 | C10 H20 O3 | InChI=1S/C10H20O3/c1-2-3- 4-5-6-7-9(11)8-10(12)13/h 9,11H,2-8H2,1H3,(H,12,13) /t9-/m1/s1; FYSSBMZUBSBFJL-SECBINFHSA-N |
CCCCCCC[C@@H](O)CC(O)=O; CCCCCCC[C@H](CC (=O)O)O; CCCCCCC[CH](O)CC(O)=O; CCCCCCCC (CC(=O)O)O |
(3~{R})-3-oxidanyldecanoic acid |
| 28443 |  IG9 |
4 | C21 H19 N7 O2 | InChI=1S/C21H19N7O2/c1-26 -19(15(11-23-26)21(30)27- 9-4-10-27)20(29)25-17-12- 28(13-22-17)18-8-7-14-5-2 -3-6-16(14)24-18/h2-3,5-8 ,11-13H,4,9-10H2,1H3,(H,2 5,29); HLOIHBUUYVDORH-UHFFFAOYSA-N |
O=C(c1cnn(C)c1C(=O)Nc1cn(cn1)c1ccc2ccccc 2n1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc 3cn(cn3)c4ccc5ccccc5n4; Cn1c(c(cn1)C(=O) N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4 |
4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide |
| 28444 |  IGA CHEMBL506639 ZINC000084403374 |
1 | C5 H5 N5 O | InChI=1S/C5H5N5O/c6-3-2-4 (8-1-7-2)10-5(11)9-3/h1H, (H4,6,7,8,9,10,11); DRAVOWXCEBXPTN-UHFFFAOYSA-N |
c1[nH]c2c(n1)NC(=O)N=C2N; NC1=NC(=O)Nc2n c[nH]c12; O=C2N=C(c1c(ncn1)N2)N |
6-amino-3,7-dihydro-2H-purin-2-one; Isoguanine |
| 28445 |  IGB ZINC000059222212 |
2 | C6 H F11 O3 | InChI=1S/C6HF11O3/c7-2(1( 18)19,4(10,11)12)20-6(16, 17)3(8,9)5(13,14)15/h(H,1 8,19)/t2-/m0/s1; CSEBNABAWMZWIF-REOHCLBHSA-N |
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F) F)F)O; OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F) (F)F)C(F)(F)F; C(=O)([C@@](C(F)(F)F)(OC( C(C(F)(F)F)(F)F)(F)F)F)O; OC(=O)[C](F)(O C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F |
(2R)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid; 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid |
| 28446 |  IGC |
2 | C44 H81 N O18 | InChI=1S/C44H81NO18/c1-3- 5-7-9-10-11-12-13-14-15-1 6-18-19-21-28(49)27(45-32 (50)22-20-17-8-6-4-2)26-5 8-42-38(56)36(54)40(31(25 -48)61-42)62-44-39(57)41( 34(52)30(24-47)60-44)63-4 3-37(55)35(53)33(51)29(23 -46)59-43/h19,21,27-31,33 -44,46-49,51-57H,3-18,20, 22-26H2,1-2H3,(H,45,50)/b 21-19+/t27-,28+,29?,30+,3 1+,33?,34-,35?,36+,37?,38 +,39+,40+,41-,42+,43?,44- /m0/s1; RWHPBLFPAUXKDB-WOYQYECOSA-N |
CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC 2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O) O)O)O)NC(=O)CCCCCCC)O; CCCCCCCCCCCCCC=C[ CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[ CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O) [CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC; CCCC CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[ C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O )[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H ](O)[C@H]1O)NC(=O)CCCCCCC; CCCCCCCCCCCCC /C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C @@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@ H]([C@H](O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O) O)O)O)NC(=O)CCCCCCC)O; O=C(NC(COC3OC(C(O C2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C (O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC |
N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE; ISOGLOBOTRIHEXOSYLCERAMIDE |
| 28447 |  IGD CHEMBL372199 ZINC000100420057 |
1 | C19 H17 Cl F5 N O4 S2 | InChI=1S/C19H17ClF5NO4S2/ c20-12-1-4-15(5-2-12)31(2 7,28)18(16-11-13(21)3-6-1 7(16)22)9-7-14(8-10-18)26 -32(29,30)19(23,24)25/h1- 6,11,14,26H,7-10H2/t14-,1 8+; WDZVWDXOIGQJIO-UJKQEGAGSA-N |
Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O )(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; F c1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O )C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; c1cc( ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F )F)c3cc(ccc3F)F)Cl |
~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide |
| 28448 |  IGE |
4 | C20 H17 N3 O2 | InChI=1S/C20H17N3O2/c1-13 -17(22-18(21-13)14-7-3-2- 4-8-14)11-12-23-19(24)15- 9-5-6-10-16(15)20(23)25/h 2-10H,11-12H2,1H3,(H,21,2 2); BIDCGVLZDMVKQX-UHFFFAOYSA-N |
Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4cccc c4; Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4cc ccc4C3=O; Cc1nc([NH]c1CCN1C(=O)c2ccccc2C 1=O)c1ccccc1 |
2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione |
| 28449 |  IGF |
4 | C7 H11 N O2 S2 | InChI=1S/C7H11NO2S2/c1-5- 4-7(6(2)11-5)12(9,10)8-3/ h4,8H,1-3H3; MQZNMDAQVFXGMG-UHFFFAOYSA-N |
CN[S](=O)(=O)c1cc(C)sc1C; Cc1cc(c(s1)C)S (=O)(=O)NC |
N,2,5-trimethyl-3-thiophenesulfonamide |
| 28450 |  IGI |
4 | C18 H24 N6 | InChI=1S/C18H24N6/c1-12-1 0-19-13(2)18-21-16(22-24( 12)18)8-9-17-20-15(11-23( 17)3)14-6-4-5-7-14/h10-11 ,14H,4-9H2,1-3H3; IHMORQYQBFBCKC-UHFFFAOYSA-N |
Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1; Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4; Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C |
(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| 28451 |  IGJ CHEMBL5170489 |
1 | C20 H20 F N7 O | InChI=1S/C20H20FN7O/c1-11 -6-15-12(4-3-5-23-15)7-14 (11)25-19-24-10-17-18(26- 19)28(20(29)27(17)2)16-9- 22-8-13(16)21/h3-7,10,13, 16,22H,8-9H2,1-2H3,(H,24, 25,26)/t13-,16-/m1/s1; VHGGSMHLKWIQAF-CZUORRHYSA-N |
Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C) C5CNCC5F; Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N (C(=O)N4C)[C@@H]5CNC[C@H]5F; CN1C(=O)N([ CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc1 3; CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4c c5cccnc5cc4C)ncc13 |
9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one |
| 28452 |  IGL CHEMBL434785 DB04061 ZINC000006117201 |
0 | C11 H13 N O2 | InChI=1S/C11H13NO2/c12-10 (11(13)14)9-5-7-3-1-2-4-8 (7)6-9/h1-4,9-10H,5-6,12H 2,(H,13,14)/t10-/m1/s1; GUDHMDVRURNAHL-SNVBAGLBSA-N |
N[CH](C1Cc2ccccc2C1)C(O)=O; N[C@H](C1Cc2 ccccc2C1)C(O)=O; O=C(O)C(N)C2Cc1ccccc1C2 ; c1ccc2c(c1)CC(C2)C(C(=O)O)N; c1ccc2c(c 1)CC(C2)[C@H](C(=O)O)N |
ALPHA-AMINO-2-INDANACETIC ACID |
| 28453 |  IGM CHEMBL2408268 ZINC000096913648 |
1 | C26 H24 Cl2 N4 O5 S2 | InChI=1S/C26H24Cl2N4O5S2/ c27-21-12-22(28)24(39(35, 36)32-7-9-37-10-8-32)11-1 9(21)25(34)30-26-20(13-29 )18-5-6-31(15-23(18)38-26 )14-16-1-3-17(33)4-2-16/h 1-4,11-12,33H,5-10,14-15H 2,(H,30,34); VSLIZFRORGVSOU-UHFFFAOYSA-N |
Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc 4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1; O=S(= O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c (c3C#N)CCN(C4)Cc5ccc(O)cc5; c1cc(ccc1CN2 CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(= O)(=O)N5CCOCC5)C2)O |
2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide |
| 28454 |  IGN CHEMBL114715 DB19880 ZINC000003794149 |
2 | C21 H38 N6 O4 | InChI=1S/C21H38N6O4/c22-2 1(23)25-11-6-10-24-19(30) 17-9-4-5-12-27(17)20(31)1 6(26-14-18(28)29)13-15-7- 2-1-3-8-15/h15-17,26H,1-1 4H2,(H,24,30)(H,28,29)(H4 ,22,23,25)/t16-,17+/m1/s1; CDPROXZBMHOBTQ-SJORKVTESA-N |
C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N )N)NCC(=O)O; O=C(N1C(C(=O)NCCCNC(=[N@H]) N)CCCC1)C(NCC(=O)O)CC2CCCCC2; NC(=N)NCCC NC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC (O)=O; C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H] 2C(=O)NCCCNC(=N)N)NCC(=O)O; NC(=N)NCCCNC (=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)N CC(O)=O |
{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID; INOGATRAN (ASTRA-ZENECA) |
| 28455 |  IGO CHEMBL3912952 |
4 | C17 H24 N8 | InChI=1S/C17H24N8/c1-11-1 3(3)25-16(12(2)18-11)19-1 4(21-25)7-8-15-20-17(22-2 3(15)4)24-9-5-6-10-24/h5- 10H2,1-4H3; OLLMHJKEIBORDO-UHFFFAOYSA-N |
Cn1nc(nc1CCc1nc2c(C)nc(C)c(C)n2n1)N1CCCC 1; Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4C CCC4; Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C) N4CCCC4)C |
(4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine |
| 28456 |  IGP DB04143 |
7 | C11 H14 N O6 P | InChI=1S/C11H14NO6P/c13-1 0(6-18-19(15,16)17)11(14) 8-5-12-9-4-2-1-3-7(8)9/h1 -5,10-14H,6H2,(H2,15,16,1 7)/t10-,11+/m1/s1; NQEQTYPJSIEPHW-MNOVXSKESA-N |
c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O; O[CH](CO[P](O)(O)=O)[CH](O)c1c[nH]c2ccc cc12; c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H]( COP(=O)(O)O)O)O; O[C@H](CO[P](O)(O)=O)[C @@H](O)c1c[nH]c2ccccc12; O=P(O)(O)OCC(O) C(O)c2c1ccccc1nc2 |
INDOLE-3-GLYCEROL PHOSPHATE |
| 28457 |  IGQ |
3 | C16 H16 N2 O2 | InChI=1S/C16H16N2O2/c19-1 6(13-9-10-5-1-2-6-11(10)1 3)17-15-12-7-3-4-8-14(12) 20-18-15/h1-2,5-6,13H,3-4 ,7-9H2,(H,17,18,19)/t13-/ m1/s1; TVCMRADHQQGKOS-CYBMUJFWSA-N |
c1ccc2c(c1)C[C@H]2C(=O)Nc3c4c(on3)CCCC4; O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34; O =C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34; c1ccc 2c(c1)CC2C(=O)Nc3c4c(on3)CCCC4 |
(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide |
| 28458 |  IGS |
4 | C32 H28 F2 N8 O4 S | InChI=1S/C32H28F2N8O4S/c1 -2-28(43)35-14-7-15-46-32 -24-17-22(18-36-31(24)38- 39-32)27-19-42(41-37-27)3 0-25(33)12-13-26(29(30)34 )40-47(44,45)23-11-6-10-2 1(16-23)20-8-4-3-5-9-20/h 3-6,8-13,16-19,40H,2,7,14 -15H2,1H3,(H,35,43)(H,36, 38,39); CWIXDXZUNUCBPW-UHFFFAOYSA-N |
CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c 4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6) c4F; CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn( nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6cc ccc6)F |
~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide |
| 28459 |  IGT CHEMBL5175323 |
2 | C6 H9 N3 O2 | InChI=1S/C6H9N3O2/c1-3-4( 7)5(10)9(2)6(11)8-3/h7H2, 1-2H3,(H,8,11); DMYXWQPNMMVHBF-UHFFFAOYSA-N |
CC1=C(C(=O)N(C(=O)N1)C)N; CN1C(=O)NC(=C( N)C1=O)C |
5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione |
| 28460 |  IGU ZINC000038321450 |
6 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-7-9(14-10(17)13-8)15(3- 12-7)6-1-4(16)5(22-6)2-21 -23(18,19)20/h3-6,16H,1-2 H2,(H2,18,19,20)(H3,11,13 ,14,17)/t4-,5+,6+/m0/s1; GEQDRKVFKBSPSW-KVQBGUIXSA-N |
C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O) (O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=NC3=C( NC(=O)N=C32)N)COP(=O)(O)O)O; P(=O)(O)(O) OCC1OC(CC1O)N2C=NC3=C(N)NC(=O)N=C23; NC1 =C2N=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O )=O)O3)C2=NC(=O)N1; NC1=C2N=CN([CH]3C[CH ](O)[CH](CO[P](O)(O)=O)O3)C2=NC(=O)N1 |
2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE |
| 28461 |  IGV |
1 | C33 H28 F2 N8 O4 S | InChI=1S/C33H28F2N8O4S/c1 -2-29(44)42-14-13-23(18-4 2)47-33-25-16-22(17-36-32 (25)38-39-33)28-19-43(41- 37-28)31-26(34)11-12-27(3 0(31)35)40-48(45,46)24-10 -6-9-21(15-24)20-7-4-3-5- 8-20/h3-12,15-17,19,23,40 H,2,13-14,18H2,1H3,(H,36, 38,39)/t23-/m0/s1; MKXHLTDMQUDXEC-QHCPKHFHSA-N |
CCC(=O)N1CC[CH](C1)Oc2n[nH]c3ncc(cc23)c4 cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c 7ccccc7)c5F; CCC(=O)N1CCC(C1)Oc2c3cc(cnc 3[nH]n2)c4cn(nn4)c5c(ccc(c5F)NS(=O)(=O)c 6cccc(c6)c7ccccc7)F; CCC(=O)N1CC[C@@H](C 1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc( N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F; CCC( =O)N1CC[C@@H](C1)Oc2c3cc(cnc3[nH]n2)c4cn (nn4)c5c(ccc(c5F)NS(=O)(=O)c6cccc(c6)c7c cccc7)F |
~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide |
| 28462 |  IGW |
4 | C21 H20 F N7 O2 | InChI=1S/C21H20FN7O2/c1-2 7(11-9-22)21(31)16-13-23- 28(2)18(16)20(30)24-15-8- 10-29-17(12-15)25-19(26-2 9)14-6-4-3-5-7-14/h3-8,10 ,12-13H,9,11H2,1-2H3,(H,2 4,30); IOYJTSXZJKAYPP-UHFFFAOYSA-N |
CN(CCF)C(=O)c1cnn(C)c1C(=O)Nc2ccn3nc(nc3 c2)c4ccccc4; FCCN(C)C(=O)c1cnn(C)c1C(=O) Nc1ccn2nc(nc2c1)c1ccccc1; Cn1c(c(cn1)C(= O)N(C)CCF)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc 4 |
N~4~-(2-fluoroethyl)-N~4~,1-dimethyl-N~5~-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 28463 |  IGX CHEMBL5172278 ZINC000000332734 |
1 | C5 H6 N2 O3 | InChI=1S/C5H6N2O3/c1-10-4 -2-3(8)6-5(9)7-4/h2H,1H3, (H2,6,7,8,9); SWNDNOHEVRPIDI-UHFFFAOYSA-N |
COC1=CC(=O)NC(=O)N1 | 6-methoxy-1H-pyrimidine-2,4-dione |
| 28464 |  IGZ |
4 | C22 H24 N6 O2 | InChI=1S/C22H24N6O2/c1-26 -20(17(13-23-26)22(30)27- 9-5-10-27)21(29)24-16-8-1 1-28-14-18(25-19(28)12-16 )15-6-3-2-4-7-15/h2-4,6-7 ,13-14,16H,5,8-12H2,1H3,( H,24,29)/t16-/m1/s1; PYCDRSOLEDQJEN-MRXNPFEDSA-N |
O=C(c1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccc cc1)N1CCC1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O) NC3CCn4cc(nc4C3)c5ccccc5; Cn1ncc(C(=O)N2 CCC2)c1C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc 5; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)N[C@@H]3C Cn4cc(nc4C3)c5ccccc5; Cn1ncc(C(=O)N2CCC2 )c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5 |
4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide |
| 28465 |  IH0 ZINC000003787942 |
2 | C7 H8 O S | InChI=1S/C7H8OS/c1-9(8)7- 5-3-2-4-6-7/h2-6H,1H3/t9- /m0/s1; JXTGICXCHWMCPM-VIFPVBQESA-N |
C[S@](=O)c1ccccc1; CS(=O)c1ccccc1; C[S]( =O)c1ccccc1 |
[(S)-methylsulfinyl]benzene; (S)-methyl phenylsulfoxide |
| 28466 |  IH1 |
1 | C23 H29 Br N6 O5 S | InChI=1S/C23H29BrN6O5S/c2 4-17-7-9-18(10-8-17)36(34 ,35)13-12-28-22(32)29-11- 1-2-19(30(29)23(28)33)21( 31)27-14-15-3-5-16(6-4-15 )20(25)26/h1-2,7-10,15-16 ,19H,3-6,11-14H2,(H3,25,2 6)(H,27,31)/t15-,16-,19-/ m0/s1; CAGDDDRYEVLPOJ-BXWFABGCSA-N |
NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C =CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4) C3=O; NC(=N)[CH]1CC[CH](CC1)CNC(=O)[CH]2 C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4 )C3=O; c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C C(N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br; Brc 1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=C C4C(=O)NCC3CCC(C(=[N@H])N)CC3; c1cc(ccc1 S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(= O)NCC4CCC(CC4)C(=N)N)Br |
2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE |
| 28467 |  IH2 |
1 | C30 H36 N6 O3 | InChI=1S/C30H36N6O3/c1-20 -16-26(28(37)33-17-21-12- 14-24(15-13-21)27(31)32)3 6-30(39)34(29(38)35(36)18 -20)19-25(22-8-4-2-5-9-22 )23-10-6-3-7-11-23/h2-11, 16,21,24-26H,12-15,17-19H 2,1H3,(H3,31,32)(H,33,37) /t21-,24-,26-/m0/s1; HKVVMQTWGPLJEV-CVJWPJSTSA-N |
O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O )N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C; CC1= C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4 )C2=O)C(=O)NC[CH]5CC[CH](CC5)C(N)=N; CC1 =C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4cccc c4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N ; [H]/N=C(\C1CCC(CC1)CNC(=O)[C@@H]2C=C(C N3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/ N; [H]N=C(C1CCC(CC1)CNC(=O)C2C=C(CN3N2C( =O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)N |
2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE |
| 28468 |  IH3 |
1 | C31 H35 N7 O3 | InChI=1S/C31H35N7O3/c1-20 -16-27(28(39)34-24-14-12- 23(13-15-24)26-17-33-29(3 2)35-26)38-31(41)36(30(40 )37(38)18-20)19-25(21-8-4 -2-5-9-21)22-10-6-3-7-11- 22/h2-11,16-17,23-25,27H, 12-15,18-19H2,1H3,(H,34,3 9)(H3,32,33,35)/t23-,24-, 27-/m0/s1; OVMGNVGMEOUGCS-DPZBCOQUSA-N |
CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4 ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N; O= C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cn c(N)n3)CC4)CC(c5ccccc5)c6ccccc6; CC1=C[C @H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C 2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)n c6; CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3c cccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH ]6)N; CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc 3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6 [nH]c(N)nc6 |
2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE |
| 28469 |  IH4 CHEMBL1233569 DB02505 ZINC000014880389 |
2 | C37 H44 N4 O3 | InChI=1S/C37H44N4O3/c1-3- 4-5-6-28-7-17-33(18-8-28) 37(43)41(34-19-23-40(24-2 0-34)27-35-38-21-22-39-35 )26-30-11-15-32(16-12-30) 31-13-9-29(10-14-31)25-36 (42)44-2/h7-18,21-22,34H, 3-6,19-20,23-27H2,1-2H3,( H,38,39); JJVQUUYZGJWBPW-UHFFFAOYSA-N |
CCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(C C(=O)OC)cc3)C4CCN(CC4)Cc5[nH]ccn5; CCCCC c1ccc(cc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)CC (=O)OC)C4CCN(CC4)Cc5[nH]ccn5; O=C(OC)Cc1 ccc(cc1)c2ccc(cc2)CN(C(=O)c3ccc(cc3)CCCC C)C5CCN(Cc4nccn4)CC5 |
N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL) |
| 28470 |  IH5 CHEMBL41036 DB03176 ZINC000003816405 |
2 | C17 H16 Cl2 O4 | InChI=1S/C17H16Cl2O4/c1-9 (2)12-8-11(3-4-15(12)20)2 3-17-13(18)5-10(6-14(17)1 9)7-16(21)22/h3-6,8-9,20H ,7H2,1-2H3,(H,21,22); OZYQIQVPUZANTM-UHFFFAOYSA-N |
CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O ; CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O) Cl; Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)C C(=O)O |
{3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID; 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID |
| 28471 |  IH6 CHEMBL207729 DB07964 ZINC000003817227 |
2 | C17 H22 N2 O5 S2 | InChI=1S/C17H22N2O5S2/c1- 4-5-11-24-13-6-8-14(9-7-1 3)26(22,23)19-10-12-25-17 (2,3)15(19)16(20)18-21/h6 -9,15,21H,10-12H2,1-3H3,( H,18,20)/t15-/m0/s1; CVZIHNYAZLXRRS-HNNXBMFYSA-N |
O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OC C#CC)cc2; CC#CCOc1ccc(cc1)S(=O)(=O)[N@@] 2CCSC([C@@H]2C(=O)NO)(C)C; CC#CCOc1ccc(c c1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO ; CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C )[CH]2C(=O)NO; CC#CCOc1ccc(cc1)S(=O)(=O) N2CCSC(C2C(=O)NO)(C)C |
(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE |
| 28472 |  IH7 CHEMBL5220381 |
3 | C28 H24 Br Cl2 N7 O4 | InChI=1S/C28H24BrCl2N7O4/ c1-16(26-20(30)12-33-13-2 1(26)31)42-24-9-25(34-11- 17(24)10-32)36-28(40)18-1 4-38(3-2-37-4-6-41-7-5-37 )23-8-19(29)22(15-39)35-2 7(18)23/h8-9,11-16H,2-7H2 ,1H3,(H,34,36,40)/t16-/m1 /s1; CGZXQBNAWSMHFF-MRXNPFEDSA-N |
C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(B r)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl; C[C @@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br )c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl; CC(c 1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c 4c3nc(c(c4)Br)C=O)CCN5CCOCC5 |
~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide |
| 28473 |  IH8 CHEMBL3642181 ZINC000096167381 |
1 | C22 H20 N8 O | InChI=1S/C22H20N8O/c1-30- 20(10-19(29-30)17-4-2-3-9 -25-17)28-22(31)21-18(26- 15-11-23-13-24-12-15)8-7- 16(27-21)14-5-6-14/h2-4,7 -14,26H,5-6H2,1H3,(H,28,3 1); NDLIIFSQAHMVOB-UHFFFAOYSA-N |
Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4) c5ccccn5; Cn1nc(cc1NC(=O)c1nc(ccc1Nc1cnc nc1)C1CC1)c1ncccc1; Cn1c(cc(n1)c2ccccn2) NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5 |
6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28474 |  IH9 ZINC000083358078 |
1 | C9 H13 N O4 S | InChI=1S/C9H13NO4S/c11-9- 3-1-2-8(6-9)7-10-4-5-15(1 2,13)14/h1-3,6,10-11H,4-5 ,7H2,(H,12,13,14); QKFDBIPXENWQPB-UHFFFAOYSA-N |
Oc1cccc(CNCC[S](O)(=O)=O)c1; O=S(=O)(O)C CNCc1cc(O)ccc1; c1cc(cc(c1)O)CNCCS(=O)(= O)O |
2-[(3-hydroxybenzyl)amino]ethanesulfonic acid |
| 28475 |  IHA CHEMBL2312559 ZINC000095595738 |
4 | C21 H19 N5 O5 S | InChI=1S/C21H19N5O5S/c1-2 9-15-4-3-5-16(30-2)20(15) 14-9-23-26-21(25-14)22-10 -18-24-13-8-12(31-11-19(2 7)28)6-7-17(13)32-18/h3-9 H,10-11H2,1-2H3,(H,27,28) (H,22,25,26); CNAYNNSUTSXUJE-UHFFFAOYSA-N |
COc1cccc(c1c2cnnc(n2)NCc3nc4cc(ccc4s3)OC C(=O)O)OC; O=C(O)COc1cc2nc(sc2cc1)CNc4nc (c3c(OC)cccc3OC)cnn4; COc1cccc(OC)c1c2cn nc(NCc3sc4ccc(OCC(O)=O)cc4n3)n2 |
{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid |
| 28476 |  IHB ZINC000000330968 |
12 | C7 H5 I O3 | InChI=1S/C7H5IO3/c8-5-3-4 (7(10)11)1-2-6(5)9/h1-3,9 H,(H,10,11); BJZXBZGGLXHODK-UHFFFAOYSA-N |
OC(=O)c1ccc(O)c(I)c1; c1cc(c(cc1C(=O)O)I )O; Ic1cc(C(=O)O)ccc1O |
3-IODO-4-HYDROXYBENZOIC ACID |
| 28477 |  IHC CHEMBL2312560 ZINC000095595978 |
2 | C19 H13 Cl2 N5 O3 S | InChI=1S/C19H13Cl2N5O3S/c 20-11-2-1-3-12(21)18(11)1 4-7-23-26-19(25-14)22-8-1 6-24-13-6-10(29-9-17(27)2 8)4-5-15(13)30-16/h1-7H,8 -9H2,(H,27,28)(H,22,25,26 ); VNZNZAJGDVEIIU-UHFFFAOYSA-N |
Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O )O)ccc4s3; OC(=O)COc1ccc2sc(CNc3nncc(n3) c4c(Cl)cccc4Cl)nc2c1; c1cc(c(c(c1)Cl)c2c nnc(n2)NCc3nc4cc(ccc4s3)OCC(=O)O)Cl |
{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid |
| 28478 |  IHD CHEMBL1233571 ZINC000006845604 |
1 | C16 H33 I | InChI=1S/C16H33I/c1-2-3-4 -5-6-7-8-9-10-11-12-13-14 -15-16-17/h2-16H2,1H3; KMWHQYDMBYABKL-UHFFFAOYSA-N |
ICCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCI | 1-IODOHEXADECANE |
| 28479 |  IHE CHEMBL363847 DB07965 ZINC000022932245 |
1 | C19 H28 N8 | InChI=1S/C19H28N8/c1-25-7 -9-26(10-8-25)11-12-27-14 -21-17-18(22-15-5-3-2-4-6 -15)23-16(13-20)24-19(17) 27/h14-15H,2-12H2,1H3,(H, 22,23,24); OGODDSLNRULSMM-UHFFFAOYSA-N |
CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N ; N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(C C4)C; CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc( nc23)C#N |
6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE; NVP-ABE854 |
| 28480 |  IHF CHEMBL5180402 |
2 | C6 H9 N3 O2 | InChI=1S/C6H9N3O2/c1-2-3- 4(7)5(10)9-6(11)8-3/h2,7H 2,1H3,(H2,8,9,10,11); NHAGBFNQWVFUGY-UHFFFAOYSA-N |
CCC1=C(N)C(=O)NC(=O)N1; CCC1=C(C(=O)NC(= O)N1)N |
5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione |
| 28481 |  IHG CHEMBL72434 DB02143 ZINC000013535998 |
2 | C4 H11 N3 O | InChI=1S/C4H11N3O/c1-3(2) 6-4(5)7-8/h3,8H,1-2H3,(H3 ,5,6,7); OITVEDMMUMUWTL-UHFFFAOYSA-N |
CC(C)NC(=N)NO; [N@H]=C(NC(C)C)NO | N-ISOPROPYL-N'-HYDROXYGUANIDINE |
| 28482 |  IHH DB07966 ZINC000016052549 |
5 | C22 H19 N7 | InChI=1S/C22H19N7/c23-12- 11-14-5-9-16(10-6-14)24-2 2-25-18-4-2-1-3-17(18)21( 27-22)26-20-13-19(28-29-2 0)15-7-8-15/h1-6,9-10,13, 15H,7-8,11H2,(H3,24,25,26 ,27,28,29); NVMCVWOODOWOLT-UHFFFAOYSA-N |
N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccc cc5n2)cc1; c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3 )CC#N)Nc4cc([nH]n4)C5CC5; N#CCc1ccc(cc1) Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5 |
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile |
| 28483 |  IHI CHEMBL188865 DB07967 ZINC000013584947 |
1 | C23 H24 N8 O | InChI=1S/C23H24N8O/c24-14 -20-28-22(21-23(29-20)31( 16-26-21)17-6-1-2-7-17)27 -18-8-3-4-9-19(18)32-13-5 -11-30-12-10-25-15-30/h3- 4,8-10,12,15-17H,1-2,5-7, 11,13H2,(H,27,28,29); JJNKDTWKWYLERH-UHFFFAOYSA-N |
N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCC C5)c4n1; c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(c n3)C4CCCC4)OCCCn5ccnc5; N#Cc3nc1c(ncn1C2 CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4 |
9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE; NVP-ABI491 |
| 28484 |  IHJ CHEMBL188139 ZINC000022932248 |
1 | C25 H32 N8 O | InChI=1S/C25H32N8O/c1-31- 12-14-32(15-13-31)11-6-16 -34-21-10-5-4-9-20(21)28- 24-23-25(30-22(17-26)29-2 4)33(18-27-23)19-7-2-3-8- 19/h4-5,9-10,18-19H,2-3,6 -8,11-16H2,1H3,(H,28,29,3 0); VWGLHPDSAYQVRM-UHFFFAOYSA-N |
CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N) n(cn4)C5CCCC5; N#Cc3nc1c(ncn1C2CCCC2)c(n 3)Nc5ccccc5OCCCN4CCN(CC4)C; CN1CCN(CCCOc 2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1 |
9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE; NVP-ABJ688 |
| 28485 |  IHL |
4 | C16 H18 F3 N7 | InChI=1S/C16H18F3N7/c1-24 -13(21-15(23-24)25-8-2-3- 9-25)7-5-12-20-14-6-4-11( 16(17,18)19)10-26(14)22-1 2/h4,6,10H,2-3,5,7-9H2,1H 3; GHKYTTYTAJJINL-UHFFFAOYSA-N |
Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)C(F) (F)F; Cn1nc(nc1CCc2nn3cc(ccc3n2)C(F)(F)F )N4CCCC4; FC(F)(F)c1cn2nc(nc2cc1)CCc1nc( nn1C)N1CCCC1 |
(4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine |
| 28486 |  IHM ZINC000098209022 |
4 | C29 H28 F2 N4 O4 | InChI=1S/C29H28F2N4O4/c1- 19(36)32-24-4-2-3-22(16-2 4)25-11-14-35(33-25)26(15 -20-9-12-34(37)13-10-20)2 3-7-8-27(39-29(30)31)28(1 7-23)38-18-21-5-6-21/h2-4 ,7-14,16-17,21,26,29H,5-6 ,15,18H2,1H3,(H,32,36)/t2 6-/m0/s1; QEFVLMGONWRDJH-SANMLTNESA-N |
CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc 3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F; CC(=O) Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-]) cc3)c4ccc(OC(F)F)c(OCC5CC5)c4; CC(=O)Nc1 cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O -])c4ccc(c(c4)OCC5CC5)OC(F)F; CC(=O)Nc1c ccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc 3)c4ccc(OC(F)F)c(OCC5CC5)c4; FC(F)Oc2ccc (cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4 )Cc5cc[n+]([O-])cc5 |
N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide |
| 28487 |  IHP CHEMBL1233511 DB14981 ZINC000169289809 |
547 | C6 H18 O24 P6 | InChI=1S/C6H18O24P6/c7-31 (8,9)25-1-2(26-32(10,11)1 2)4(28-34(16,17)18)6(30-3 6(22,23)24)5(29-35(19,20) 21)3(1)27-33(13,14)15/h1- 6H,(H2,7,8,9)(H2,10,11,12 )(H2,13,14,15)(H2,16,17,1 8)(H2,19,20,21)(H2,22,23, 24)/t1-,2-,3-,4+,5-,6-; IMQLKJBTEOYOSI-GPIVLXJGSA-N |
O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH]( O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P] (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C 1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O) (O)O)OP(=O)(O)O)OP(=O)(O)O; O[P](O)(=O)O [C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)( O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O )=O)[C@H]1O[P](O)(O)=O |
INOSITOL HEXAKISPHOSPHATE; MYO-INOSITOL HEXAKISPHOSPHATE; INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE |
| 28488 |  IHQ |
2 | C16 H20 I N O2 | InChI=1S/C16H20INO2/c1-2- 3-4-5-6-11-14-15(17)16(19 )12-9-7-8-10-13(12)18(14) 20/h7-10,20H,2-6,11H2,1H3; KWUZRGREQVAAQR-UHFFFAOYSA-N |
CCCCCCCC1=C(I)C(=O)c2ccccc2N1O; CCCCCCCC 1=C(C(=O)c2ccccc2N1O)I |
2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one |
| 28489 |  IHR CHEMBL5208578 |
3 | C9 H11 N5 | InChI=1S/C9H11N5/c1-5-7-8 (14-13-5)9(11-4-10-7)12-6 -2-3-6/h4,6H,2-3H2,1H3,(H ,13,14)(H,10,11,12); CTRMXAARLMLINT-UHFFFAOYSA-N |
Cc1c2c(c(ncn2)NC3CC3)n[nH]1; Cc1[nH]nc2c (NC3CC3)ncnc12 |
~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
| 28490 |  IHS CHEMBL3945401 DB01666 |
51 | C6 H12 O24 S6 | InChI=1S/C6H12O24S6/c7-31 (8,9)25-1-2(26-32(10,11)1 2)4(28-34(16,17)18)6(30-3 6(22,23)24)5(29-35(19,20) 21)3(1)27-33(13,14)15/h1- 6H,(H,7,8,9)(H,10,11,12)( H,13,14,15)(H,16,17,18)(H ,19,20,21)(H,22,23,24)/t1 -,2-,3-,4+,5-,6-; NBTMNFYXJYCQHQ-GPIVLXJGSA-N |
O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH ](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]( O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O; C1(C(C (C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O )O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O; O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O) [C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O )[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O ; O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O )O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)( =O)O |
D-MYO-INOSITOL-HEXASULPHATE |
| 28491 |  IHT ZINC000085925696 |
154 | C40 H54 O | InChI=1S/C40H54O/c1-30(18 -13-20-32(3)23-25-37-34(5 )22-15-27-39(37,7)8)16-11 -12-17-31(2)19-14-21-33(4 )24-26-38-35(6)28-36(41)2 9-40(38,9)10/h11-14,16-21 ,23,25,36,41H,15,22,27-29 H2,1-10H3/b12-11+,18-13+, 19-14+,25-23+,30-16+,31-1 7+,32-20+,33-21+/t36-/m1/ s1; UNJKJDIRJWIHLL-BQLQDKTLSA-N |
CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O )CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C; C C(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CC CC2(C)C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(= CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O) C)C)C; CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C (=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@ H](CC2(C)C)O)C)/C)/C |
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol; Allobetaxanthin |
| 28492 |  IHU CHEMBL198408 DB07968 ZINC000013673951 |
4 | C15 H12 Cl F N2 O4 | InChI=1S/C15H12ClFN2O4/c1 -23-13-5-3-9(20)7-12(13)1 8-15(22)19-14(21)10-4-2-8 (17)6-11(10)16/h2-7,20H,1 H3,(H2,18,19,21,22); RFOBTYLRURSVJE-UHFFFAOYSA-N |
O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC; COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl; COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O |
N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA; 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA |
| 28493 |  IHV |
4 | C19 H22 N4 | InChI=1S/C19H22N4/c1-13-1 4(2)21-17(15(3)20-13)10-1 1-19-22-18(12-23(19)4)16- 8-6-5-7-9-16/h5-9,12H,10- 11H2,1-4H3; WMQIXIQLZMRFSF-UHFFFAOYSA-N |
Cn1cc(nc1CCc2nc(C)c(C)nc2C)c3ccccc3; Cc1 c(nc(c(n1)C)CCc2nc(cn2C)c3ccccc3)C; Cn1c c(nc1CCc1nc(C)c(C)nc1C)c1ccccc1 |
2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]pyrazine |
| 28494 |  IHW |
5 | O58 W16 | InChI=1S/20H2O.38O.16W/h2 0*1H2;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;/q;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;;;;;;; ;;;;;;;;;;;;;;;;;;;13*+1; 2*+2;+3/p-20; VFFFMWDLEIJLLW-UHFFFAOYSA-A |
[O][W]123(O[W]456(O[W]789(O[W]%10%11(O7) (O[W]7%12%13(O[W]%14%15(O7)(O[W](O4)(O5) (O[W]45(O%14)(O[W]7(O6)(O8)(O4[W](O%10)( O%12)(O7)(O5)[O])[O])[O])(O[W]4(O1)(O2)( O[W]12(O%15)(O4[W]45(O[W]6(O3)(O9)(O[W]( O%11)(O6)(O4)(O[W](O%13)(O5)(O1)(O2)[O]) [O])[O])([O])([O])[O])([O])[O])[O])[O])[ O])[O])[O])[O])[O])[O]; O.O.O.O.O.O.O.O. O.O.O.O.O.O.O.O.O.O.O.O.O1[W]2O[W]345O[W ]16(O[W]78O[W]9%10(O7)O[W]%11%12%13O[W]% 14%15O[W]%16%17%18O[W](O8)(O%11)(O%12)O[ W]%19(O6)(O%16)O[W]%20(O3)(O[W](O%14)(O% 17)(O%18)O[W]%21%22(O[W]%23(O2)(O4)O[W]( O%23)(O9)(O%10)O[W](O%15)(O%13)(O%21)O%2 2)O%20)O%19)O5 |
tungstate cluster |
| 28495 |  IHX CHEMBL462712 DB07969 ZINC000040873944 |
2 | C20 H19 F3 N4 O | InChI=1S/C20H19F3N4O/c1-2 6-5-7-27(8-6-26)18-12-24- 17-11-14(20(21,22)23)10-1 6(19(17)25-18)13-3-2-4-15 (28)9-13/h2-4,9-12,28H,5- 8H2,1H3; QNCYYRHIUFGGJX-UHFFFAOYSA-N |
FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4C CN(C)CC4; CN1CCN(CC1)c2cnc3cc(cc(c4cccc( O)c4)c3n2)C(F)(F)F; CN1CCN(CC1)c2cnc3cc( cc(c3n2)c4cccc(c4)O)C(F)(F)F |
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol |
| 28496 |  IHZ CHEMBL552425 DB07970 ZINC000020148987 |
1 | C21 H17 F3 N4 O2 | InChI=1S/C21H17F3N4O2/c1- 12-5-6-13(8-18(12)27-17-7 -14(19(25)29)10-26-11-17) 20(30)28-16-4-2-3-15(9-16 )21(22,23)24/h2-11,27H,1H 3,(H2,25,29)(H,28,30); SAAYRHKJHDIDPH-UHFFFAOYSA-N |
FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3 cc(cnc3)C(=O)N; Cc1ccc(cc1Nc2cncc(c2)C(N )=O)C(=O)Nc3cccc(c3)C(F)(F)F; Cc1ccc(cc1 Nc2cc(cnc2)C(=O)N)C(=O)Nc3cccc(c3)C(F)(F )F |
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide |
| 28497 |  II0 |
766 | C40 H52 O2 | InChI=1S/C40H52O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-20,3 5-36,41-42H,25-28H2,1-10H 3/b12-11+,17-13+,18-14+,2 9-15+,30-16+,31-19+,32-20 +/t35-,36-/m1/s1; DVICWXUADSCSLL-DDEWRDOISA-N |
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C (=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C[C@H](CC2 (C)C)O)C)\C)\C)/C)/C; CC(=C\C=C\C=C(C)\C =C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C =C/C=C(C)/C#CC2=C(C)C[C@@H](O)CC2(C)C; C C1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C (C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C; CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O )CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2( C)C |
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol; Alloxanthin |
| 28498 |  II1 CHEMBL4059535 ZINC000022923898 |
1 | C10 H17 N3 O8 | InChI=1S/C10H17N3O8/c11-4 (8(16)17)2-12-6(10(20)21) 3-13-5(9(18)19)1-7(14)15/ h4-6,12-13H,1-3,11H2,(H,1 4,15)(H,16,17)(H,18,19)(H ,20,21)/t4-,5-,6-/m0/s1; XFTWUNOVBCHBJR-ZLUOBGJFSA-N |
C([C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@@H] (C(=O)O)N)C(=O)O; NC(CNC(CNC(CC(=O)O)C(= O)O)C(=O)O)C(=O)O; N[CH](CN[CH](CN[CH](C C(O)=O)C(O)=O)C(O)=O)C(O)=O; C(C(C(=O)O) NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O; N[C@@H]( CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O) C(O)=O |
Aspergillomarasmine A; N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid |
| 28499 |  II2 DB07971 ZINC000000969294 |
4 | C20 H15 N3 O2 S | InChI=1S/C20H15N3O2S/c21- 12-1-6-15(7-2-12)26-16-8- 4-14(5-9-16)23-19(24)17-1 0-3-13(22)11-18(17)20(23) 25/h1-11H,21-22H2; FQQVTDIBUYSVHM-UHFFFAOYSA-N |
Nc1ccc(Sc2ccc(cc2)N3C(=O)c4ccc(N)cc4C3=O )cc1; c1cc(ccc1N)Sc2ccc(cc2)N3C(=O)c4ccc (cc4C3=O)N; O=C2c1ccc(cc1C(=O)N2c4ccc(Sc 3ccc(N)cc3)cc4)N |
5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE |
| 28500 |  II3 ZINC000255272544 |
15 | C40 H54 O2 | InChI=1S/C40H54O2/c1-29(1 7-13-19-31(3)21-23-37-33( 5)25-35(41)27-39(37,7)8)1 5-11-12-16-30(2)18-14-20- 32(4)22-24-38-34(6)26-36( 42)28-40(38,9)10/h11-21,2 3,25,35-37,41-42H,26-28H2 ,1-10H3/b12-11+,17-13+,18 -14+,23-21+,29-15+,30-16+ ,31-19+,32-20+/t35-,36+,3 7-/m0/s1; VAGYSFRRYPPSFX-RLVOMNFVSA-N |
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[ C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C( =C[C@H](O)CC2(C)C)C; CC1=C(C(C[C@@H](C1) O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C /C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O) C)/C)/C; CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C( C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[ CH](O)CC2(C)C)C; CC1=C(C(CC(C1)O)(C)C)C# CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC (CC2(C)C)O)C)C)C |
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol; Monadoxanthin |
| 28501 |  II4 DB07972 ZINC000001431382 |
2 | C14 H13 N3 | InChI=1S/C14H13N3/c1-10-3 -2-4-12(7-10)17-9-16-13-8 -11(15)5-6-14(13)17/h2-9H ,15H2,1H3; VFSVFGIODYZMOF-UHFFFAOYSA-N |
Cc1cccc(c1)n2cnc3c2ccc(c3)N; n2c1cc(ccc1 n(c2)c3cc(ccc3)C)N; Cc1cccc(c1)n2cnc3cc( N)ccc23 |
1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE |
| 28502 |  II5 CHEMBL3685439 ZINC000140735966 |
1 | C21 H24 N8 O3 | InChI=1S/C21H24N8O3/c1-22 -21(31)19-17(11-25-29(19) 7-8-32-2)28-20(30)18-16(2 6-14-9-23-12-24-10-14)6-5 -15(27-18)13-3-4-13/h5-6, 9-13,26H,3-4,7-8H2,1-2H3, (H,22,31)(H,28,30); ZWUJHQATHVUVOH-UHFFFAOYSA-N |
CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3C C3)Nc4cncnc4; CNC(=O)c1n(CCOC)ncc1NC(=O) c2nc(ccc2Nc3cncnc3)C4CC4; COCCn1ncc(NC(= O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC |
6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28503 |  II6 ZINC000004713437 |
1 | C9 H19 N O | InChI=1S/C9H19NO/c1-7-2-8 (5-10)4-9(3-7)6-11/h7-9,1 1H,2-6,10H2,1H3/t7-,8+,9- /m1/s1; OCRWQOBBCGSFAT-HRDYMLBCSA-N |
C[C@@H]1C[C@H](CN)C[C@H](CO)C1; C[C@@H]1 C[C@@H](C[C@@H](C1)CO)CN; C[CH]1C[CH](CN )C[CH](CO)C1; CC1CC(CC(C1)CO)CN |
[(1R,3S,5R)-3-(aminomethyl)-5-methyl-cyclohexyl]methanol |
| 28504 |  II7 ZINC000100017139 |
0 | C5 H9 N O2 | InChI=1S/C5H9NO2/c6-4-1-3 (2-4)5(7)8/h3-4H,1-2,6H2, (H,7,8)/t3-,4+; YRGRLZXBOJQQDP-ZXZARUISSA-N |
N[CH]1C[CH](C1)C(O)=O; C1C(CC1N)C(=O)O; N[C@@H]1C[C@@H](C1)C(O)=O |
cis-3-aminocyclobutane carboxylic acid; 3-azanylcyclobutane-1-carboxylic acid |
| 28505 |  II9 |
4 | C22 H19 N5 O2 | InChI=1S/C22H19N5O2/c1-13 -7-6-10-16(24-13)22(29)27 -17-12-19-18(11-15(17)21( 28)23-2)25-20(26-19)14-8- 4-3-5-9-14/h3-12H,1-2H3,( H,23,28)(H,25,26)(H,27,29 ); FEZUIXBPOZHUAQ-UHFFFAOYSA-N |
CNC(=O)c1cc2nc([nH]c2cc1NC(=O)c3cccc(C)n 3)c4ccccc4; Cc1cccc(n1)C(=O)Nc2cc3c(cc2C (=O)NC)nc([nH]3)c4ccccc4; Cc1cccc(n1)C(= O)Nc1cc2[NH]c(nc2cc1C(=O)NC)c1ccccc1 |
N-methyl-6-[(6-methylpyridine-2-carbonyl)amino]-2-phenyl-1H-benzimidazole-5-carboxamide |
| 28506 |  IIA CHEMBL182746 ZINC000013646511 |
1 | C25 H27 Cl N4 O2 S | InChI=1S/C25H27ClN4O2S/c1 -16(2)29-11-9-18(10-12-29 )27-25(31)21-13-17-5-3-4- 6-20(17)30(21)15-19-14-22 (32-28-19)23-7-8-24(26)33 -23/h3-8,13-14,16,18H,9-1 2,15H2,1-2H3,(H,27,31); MMGXOGPDBICRQF-UHFFFAOYSA-N |
Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CC N(C(C)C)CC3)cc5; CC(C)N1CCC(CC1)NC(=O)c2 cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5; CC(C)N 1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5 ccc(s5)Cl |
1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE |
| 28507 |  IIB CHEMBL191394 ZINC000003816191 |
1 | C27 H28 Cl N5 O2 S | InChI=1S/C27H28ClN5O2S/c1 -16(2)32-11-9-18(10-12-32 )30-27(34)26-21(14-29)20- 6-4-5-17(3)25(20)33(26)15 -19-13-22(35-31-19)23-7-8 -24(28)36-23/h4-8,13,16,1 8H,9-12,15H2,1-3H3,(H,30, 34); MCLVKEPZVPUETD-UHFFFAOYSA-N |
CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc( Cl)cc4)c5c(C)cccc5c2C#N; Cc1cccc2c1n(c(c 2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5c cc(s5)Cl; Clc5sc(c1onc(c1)Cn4c2c(cccc2c( C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5 |
1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE; 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN-4-YL)-AMIDE |
| 28508 |  IIC DB02356 ZINC000103546037 |
0 | C11 H15 N5 O4 | InChI=1S/C11H15N5O4/c12-7 (4-17)10-15-8(1-6-2-13-5- 14-6)11(20)16(10)3-9(18)1 9/h2,5,7,10,17H,1,3-4,12H 2,(H,13,14)(H,18,19)/t7-, 10-/m0/s1; ZUHFMWFOPOTPRB-XVKPBYJWSA-N |
N[C@@H](CO)[C@H]1N=C(Cc2[nH]cnc2)C(=O)N1 CC(O)=O; O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2c ncn2; N[CH](CO)[CH]1N=C(Cc2[nH]cnc2)C(=O )N1CC(O)=O; c1c([nH]cn1)CC2=NC(N(C2=O)CC (=O)O)C(CO)N; c1c([nH]cn1)CC2=NC(N(C2=O) CC(=O)O)[C@H](CO)N |
4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE |
| 28509 |  IID CHEMBL182323 DB07973 ZINC000012355093 |
1 | C25 H31 N3 O2 | InChI=1S/C25H31N3O2/c1-18 (2)27-13-11-21(12-14-27)2 6-25(29)24-16-20-8-4-5-10 -23(20)28(24)17-19-7-6-9- 22(15-19)30-3/h4-10,15-16 ,18,21H,11-14,17H2,1-3H3, (H,26,29); GIPCBGDQVGKMPO-UHFFFAOYSA-N |
O=C(NC1CCN(C(C)C)CC1)c3cc2ccccc2n3Cc4ccc c(OC)c4; CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc 3n2Cc4cccc(c4)OC; COc1cccc(Cn2c(cc3ccccc 23)C(=O)NC4CCN(CC4)C(C)C)c1 |
N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE; 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE |
| 28510 |  IIE CHEMBL368238 DB07974 ZINC000013646547 |
1 | C25 H29 Cl N4 O2 | InChI=1S/C25H29ClN4O2/c1- 17(2)29-13-11-21(12-14-29 )28-25(32)23-15-18-5-3-4- 6-22(18)30(23)16-24(31)27 -20-9-7-19(26)8-10-20/h3- 10,15,17,21H,11-14,16H2,1 -2H3,(H,27,31)(H,28,32); BDLMBQRBNPDCSS-UHFFFAOYSA-N |
CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O) Nc4ccc(cc4)Cl; Clc1ccc(cc1)NC(=O)Cn2c4cc ccc4cc2C(=O)NC3CCN(C(C)C)CC3; CC(C)N1CCC (CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl) cc4 |
1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE |
| 28511 |  IIG CHEMBL526305 ZINC000101176322 |
2 | C22 H28 F3 N O3 | InChI=1S/C22H28F3NO3/c1-2 0(28,22(23,24)25)15-4-2-1 4(3-5-15)19(27)26(17-8-9- 17)18-10-12-21(29,13-11-1 8)16-6-7-16/h2-5,16-18,28 -29H,6-13H2,1H3/t18-,20-, 21+/m0/s1; SWXZIRVTPISJMP-SESVDKBCSA-N |
FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C 2CC2)CC3)C4CC4)C; CC(c1ccc(cc1)C(=O)N(C2 CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O; C[C@ ](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC 4)O)(C(F)(F)F)O; C[C@](O)(c1ccc(cc1)C(=O )N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F) (F)F; C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH ]3CC[C](O)(CC3)C4CC4)C(F)(F)F |
N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide |
| 28512 |  IIH CHEMBL4075903 |
2 | C13 H6 Cl I2 N O2 | InChI=1S/C13H6ClI2NO2/c14 -7-2-1-3-10-12(7)19-13(17 -10)6-4-8(15)11(18)9(16)5 -6/h1-5,18H; VVINERCPKRFEOL-UHFFFAOYSA-N |
Ic3cc(c1nc2cccc(Cl)c2o1)cc(I)c3O; c1cc2c (c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I; Oc1c(I )cc(cc1I)c2oc3c(Cl)cccc3n2 |
4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol; 2-(3,5-Diiodo-4-hydroxyphenyl)-7-chlorobenzoxazole |
| 28513 |  III ZINC000041147074 |
3 | C14 H18 N4 | InChI=1S/C14H18N4/c1-17(2 )13-11-7-3-4-8-12(11)15-1 4(16-13)18-9-5-6-10-18/h3 -4,7-8H,5-6,9-10H2,1-2H3; VONNLDQOEHSECV-UHFFFAOYSA-N |
CN(C)c1c2ccccc2nc(n1)N3CCCC3; CN(C)c1nc( nc2ccccc12)N3CCCC3 |
~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine |
| 28514 |  IIL CHEMBL56053 DB01739 ZINC000000388312 |
0 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-3-4( 2)5(7)6(8)9/h4-5H,3,7H2,1 -2H3,(H,8,9)/t4-,5+/m1/s1; AGPKZVBTJJNPAG-UHNVWZDZSA-N |
CC[C@@H](C)[C@@H](C(=O)O)N; CCC(C)C(C(=O )O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N) C(C)CC; CC[C@@H](C)[C@H](N)C(O)=O |
ISO-ISOLEUCINE; ALLO-ISOLEUCINE |
| 28515 |  IIM ZINC000003815700 |
1 | C21 H16 F N3 O S | InChI=1S/C21H16FN3OS/c1-2 7(26)18-8-4-16(5-9-18)21- 24-19(14-2-6-17(22)7-3-14 )20(25-21)15-10-12-23-13- 11-15/h2-13H,1H3,(H,24,25 )/t27-/m0/s1; CDMGBJANTYXAIV-MHZLTWQESA-N |
C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2 )c4ccc(F)cc4; C[S](=O)c1ccc(cc1)c2[nH]c( c3ccncc3)c(n2)c4ccc(F)cc4; CS(=O)c1ccc(c c1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4 |
4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine |
| 28516 |  IIN ZINC000028471878 |
0 | C15 H14 N2 O | InChI=1S/C15H14N2O/c1-17- 14(18)12-9-5-6-10-13(12)1 5(17,16)11-7-3-2-4-8-11/h 2-10H,16H2,1H3/t15-/m1/s1; UFKAZIHEPKPBQF-OAHLLOKOSA-N |
CN1C(=O)c2ccccc2C1(c3ccccc3)N; CN1C(=O)c 2ccccc2[C]1(N)c3ccccc3; O=C3c1ccccc1C(c2 ccccc2)(N)N3C; CN1C(=O)c2ccccc2[C@]1(c3c cccc3)N; CN1C(=O)c2ccccc2[C@@]1(N)c3cccc c3 |
2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE |
| 28517 |  IIP |
0 | C30 H41 N12 O5 | InChI=1S/C30H40N12O5/c1-3 8(2)12-7-9-31-24(43)8-10- 33-27(44)21-14-19(16-40(2 1)4)34-28(45)22-15-20(17- 41(22)5)35-30(47)26-36-23 (18-42(26)6)37-29(46)25-3 2-11-13-39(25)3/h11,13-18 H,7-10,12H2,1-6H3,(H,31,4 3)(H,33,44)(H,34,45)(H,35 ,47)(H,37,46)/p+1; IILSDRPSIOPDCJ-UHFFFAOYSA-O |
Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3) C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH +](C)C)C; O=C(c2nc(NC(=O)c1nccn1C)cn2C)N c4cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C )C)n(c3)C)n(c4)C; Cn1ccnc1C(=O)Nc2cn(C)c (n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4) C(=O)NCCC(=O)NCCC[NH+](C)C |
IMIDAZOLE-PYRROLE POLYAMIDE |
| 28518 |  IIQ CHEMBL5220465 |
1 | C21 H22 N6 O3 | InChI=1S/C21H22N6O3/c1-3- 7-27-12-16(20-18(27)5-4-1 5(13-28)25-20)21(29)26-19 -9-17(23-6-8-30-2)14(10-2 2)11-24-19/h4-5,9,11-13H, 3,6-8H2,1-2H3,(H2,23,24,2 6,29); VENQMPULOCFARJ-UHFFFAOYSA-N |
CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc( C=O)ccc13; CCCn1cc(c2c1ccc(n2)C=O)C(=O)N c3cc(c(cn3)C#N)NCCOC |
~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide |
| 28519 |  IIR |
8 | C22 H19 N5 O | InChI=1S/C22H19N5O/c1-26- 13-18(15-5-3-2-4-6-15)23- 20(26)11-9-17-10-12-21-24 -22(16-7-8-16)19(14-28)27 (21)25-17/h2-6,10,12-13,1 6,28H,7-8,14H2,1H3; NRZGQNLAJIVVOU-UHFFFAOYSA-N |
Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5c cccc5; Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n 3n2)c5ccccc5; Cn1cc(nc1C#Cc1ccc2nc(c(CO) n2n1)C1CC1)c1ccccc1 |
{(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol |
| 28520 |  IIS ZINC000014982080 |
8 | C5 H5 I N2 | InChI=1S/C5H5IN2/c6-4-1-2 -8-5(7)3-4/h1-3H,(H2,7,8); RSMQQONIFJLFAK-UHFFFAOYSA-N |
c1cnc(cc1I)N; Nc1cc(I)ccn1 | 4-iodanylpyridin-2-amine |
| 28521 |  IIU |
4 | C20 H16 Cl N5 O | InChI=1S/C20H16ClN5O/c1-2 -15-10-14(11-17(21)22-15) 20(27)23-16-8-9-26-18(12- 16)24-19(25-26)13-6-4-3-5 -7-13/h3-12H,2H2,1H3,(H,2 3,27); OBEWJPYKZLVLHV-UHFFFAOYSA-N |
CCc1cc(cc(Cl)n1)C(=O)Nc1ccn2nc(nc2c1)c1c cccc1; CCc1cc(cc(n1)Cl)C(=O)Nc2ccn3c(c2) nc(n3)c4ccccc4; CCc1cc(cc(Cl)n1)C(=O)Nc2 ccn3nc(nc3c2)c4ccccc4 |
2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide |
| 28522 |  IIV |
1 | C9 H12 Br N3 O3 | InChI=1S/C9H12BrN3O3/c1-6 (14)13-7(5-8(11)15)9(16)1 2-4-2-3-10/h7H,4-5H2,1H3, (H2,11,15)(H,12,16)(H,13, 14)/t7-/m0/s1; JMTFRQZEUVQLRL-ZETCQYMHSA-N |
CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr; CC(=O) N[C@@H](CC(N)=O)C(=O)NCC#CBr; CC(=O)NC(C C(=O)N)C(=O)NCC#CBr; CC(=O)N[C@@H](CC(=O )N)C(=O)NCC#CBr |
(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide |
| 28523 |  IIW CHEMBL5220620 |
1 | C24 H26 Br N7 O4 | InChI=1S/C24H26BrN7O4/c1- 35-7-2-27-19-11-22(28-13- 16(19)12-26)30-24(34)17-1 4-32(4-3-31-5-8-36-9-6-31 )21-10-18(25)20(15-33)29- 23(17)21/h10-11,13-15H,2- 9H2,1H3,(H2,27,28,30,34); FNGUXMMZSCMHDU-UHFFFAOYSA-N |
COCCNc1cc(ncc1C#N)NC(=O)c2cn(c3c2nc(c(c3 )Br)C=O)CCN4CCOCC4; COCCNc1cc(NC(=O)c2cn (CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N |
6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide |
| 28524 |  IIX |
4 | C17 H17 N7 O2 | InChI=1S/C17H17N7O2/c1-23 -15(11(10-19-23)17(26)24- 7-4-8-24)16(25)20-14-9-13 (21-22-14)12-5-2-3-6-18-1 2/h2-3,5-6,9-10H,4,7-8H2, 1H3,(H2,20,21,22,25); QDVCDECQBDYFIR-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc([nH]n3 )c4ccccn4; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3 cc([nH]n3)c4ccccn4; O=C(Nc1cc([NH]n1)c1c cccn1)c1c(cnn1C)C(=O)N1CCC1 |
4-(azetidine-1-carbonyl)-1-methyl-N-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide |
| 28525 |  IIY |
1 | C7 H10 N2 O2 | InChI=1S/C7H10N2O2/c1-3-4 -8-7(11)5-9-6(2)10/h3-4H, 1,5H2,2H3,(H,9,10)/b8-4+; DSHANFFIVIVYBG-XBXARRHUSA-N |
CC(=O)NCC(=O)N=CC=C; CC(=O)NCC(=O)/N=C/C =C |
(~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide |
| 28526 |  IIZ |
2 | C20 H20 F N5 O2 S | InChI=1S/C20H20FN5O2S/c1- 3-8-26(2)10-17-23-16(11-2 9-17)20(27)9-15(22-12-20) 19-24-18(25-28-19)13-4-6- 14(21)7-5-13/h1,4-7,11,15 ,22,27H,8-10,12H2,2H3/t15 -,20-/m1/s1; IWVIDKYNXZMILL-FOIQADDNSA-N |
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o nc(n3)c4ccc(F)cc4; CN(CC#C)Cc1nc(cs1)C2( CC(NC2)c3nc(no3)c4ccc(cc4)F)O; CN(CC#C)C c1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4cc c(cc4)F)O; CN(CC#C)Cc1scc(n1)[C]2(O)CN[C H](C2)c3onc(n3)c4ccc(F)cc4 |
(3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
| 28527 |  IJ0 CHEMBL6012148 |
4 | C20 H15 F2 N5 | InChI=1S/C20H15F2N5/c1-13 -19(20(21)22)24-18-11-9-1 5(25-27(13)18)8-10-17-23- 16(12-26(17)2)14-6-4-3-5- 7-14/h3-7,9,11-12,20H,1-2 H3; QFLLCXKNGXVARH-UHFFFAOYSA-N |
Cn1cc(nc1C#Cc2ccc3nc(C(F)F)c(C)n3n2)c4cc ccc4; Cc1c(nc2n1nc(cc2)C#Cc3nc(cn3C)c4cc ccc4)C(F)F; FC(F)c1nc2ccc(nn2c1C)C#Cc1nc (cn1C)c1ccccc1 |
(4S)-2-(difluoromethyl)-3-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine |
| 28528 |  IJ1 CHEMBL5181961 ZINC000083356884 |
1 | C10 H15 N O3 S | InChI=1S/C10H15NO3S/c1-9- 3-2-4-10(7-9)8-11-5-6-15( 12,13)14/h2-4,7,11H,5-6,8 H2,1H3,(H,12,13,14); KFWFDYYSPMOXBY-UHFFFAOYSA-N |
Cc1cccc(c1)CNCCS(=O)(=O)O; Cc1cccc(CNCC[ S](O)(=O)=O)c1; O=S(=O)(O)CCNCc1cccc(c1) C |
2-[(3-methylbenzyl)amino]ethanesulfonic acid |
| 28529 |  IJ2 ZINC000083344379 |
1 | C7 H11 N O4 S | InChI=1S/C7H11NO4S/c9-13( 10,11)5-3-8-6-7-2-1-4-12- 7/h1-2,4,8H,3,5-6H2,(H,9, 10,11); HKTRCFGIKAIPHE-UHFFFAOYSA-N |
O[S](=O)(=O)CCNCc1occc1; O=S(=O)(O)CCNCc 1occc1; c1cc(oc1)CNCCS(=O)(=O)O |
2-[(furan-2-ylmethyl)amino]ethanesulfonic acid |
| 28530 |  IJ3 |
1 | C10 H19 Br N2 O2 | InChI=1S/C10H19BrN2O2/c1- 7(2)9(13-8(3)14)10(15)12- 6-4-5-11/h7,9H,4-6H2,1-3H 3,(H,12,15)(H,13,14)/t9-/ m0/s1; IEVYCEWEWALKSB-VIFPVBQESA-N |
CC(C)[C@@H](C(=O)NCCCBr)NC(=O)C; CC(C)[C @H](NC(C)=O)C(=O)NCCCBr; CC(C)[CH](NC(C) =O)C(=O)NCCCBr; CC(C)C(C(=O)NCCCBr)NC(=O )C |
(2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide |
| 28531 |  IJ4 ZINC000083376862 |
1 | C10 H14 F N O3 S | InChI=1S/C10H14FNO3S/c1-8 -6-9(2-3-10(8)11)7-12-4-5 -16(13,14)15/h2-3,6,12H,4 -5,7H2,1H3,(H,13,14,15); FDPJRTHZQIQRJH-UHFFFAOYSA-N |
Cc1cc(ccc1F)CNCCS(=O)(=O)O; Cc1cc(CNCC[S ](O)(=O)=O)ccc1F; Fc1ccc(cc1C)CNCCS(=O)( =O)O |
2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid |
| 28532 |  IJ5 ZINC000100042015 |
6 | C8 H6 Cl N O | InChI=1S/C8H6ClNO/c9-7-4- 2-1-3-6(7)8(11)5-10/h1-4, 8,11H/t8-/m0/s1; ZECLJEYAWRQVIB-QMMMGPOBSA-N |
c1ccc(c(c1)C(C#N)O)Cl; O[CH](C#N)c1ccccc 1Cl; c1ccc(c(c1)[C@H](C#N)O)Cl; O[C@@H]( C#N)c1ccccc1Cl |
(2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile; (R)-2-chloromandelonitrile |
| 28533 |  IJ6 ZINC000083351580 |
1 | C9 H19 N O3 S | InChI=1S/C9H19NO3S/c11-14 (12,13)7-6-10-8-9-4-2-1-3 -5-9/h9-10H,1-8H2,(H,11,1 2,13); UMTSMLKBBCGVNJ-UHFFFAOYSA-N |
C1CCC(CC1)CNCCS(=O)(=O)O; O[S](=O)(=O)CC NCC1CCCCC1; O=S(=O)(O)CCNCC1CCCCC1 |
2-[(cyclohexylmethyl)amino]ethanesulfonic acid |
| 28534 |  IJ7 |
1 | C21 H18 N6 O2 | InChI=1S/C21H18N6O2/c28-2 0-16-7-14(4-3-13(16)8-24- 20)26-21(29)19-18(25-15-9 -22-11-23-10-15)6-5-17(27 -19)12-1-2-12/h3-7,9-12,2 5H,1-2,8H2,(H,24,28)(H,26 ,29); IDHJZGWRFDFBHP-UHFFFAOYSA-N |
O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5C C5)cc12; O=C(Nc1cc2C(=O)NCc2cc1)c1nc(ccc 1Nc1cncnc1)C1CC1; c1cc2c(cc1NC(=O)c3c(cc c(n3)C4CC4)Nc5cncnc5)C(=O)NC2 |
6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28535 |  IJ8 ZINC000002025033 |
2 | C4 H8 O3 | InChI=1S/C4H8O3/c5-3-1-7- 2-4(3)6/h3-6H,1-2H2/t3-,4 +; SSYDTHANSGMJTP-ZXZARUISSA-N |
C1[C@H]([C@H](CO1)O)O; O[C@@H]1COC[C@@H] 1O; C1C(C(CO1)O)O; O[CH]1COC[CH]1O |
(3~{S},4~{R})-oxolane-3,4-diol |
| 28536 |  IJ9 |
1 | C20 H20 Br N5 O2 S | InChI=1S/C20H20BrN5O2S/c1 -3-8-26(2)10-17-23-16(11- 29-17)20(27)9-15(22-12-20 )19-24-18(25-28-19)13-4-6 -14(21)7-5-13/h1,4-7,11,1 5,22,27H,8-10,12H2,2H3/t1 5-,20-/m1/s1; JXDHMKNOEOYBOX-FOIQADDNSA-N |
CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc (n3)c4ccc(Br)cc4; CN(CC#C)Cc1nc(cs1)C2(C C(NC2)c3nc(no3)c4ccc(cc4)Br)O; CN(CC#C)C c1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4cc c(cc4)Br)O; CN(CC#C)Cc1scc(n1)[C@]2(O)CN [C@H](C2)c3onc(n3)c4ccc(Br)cc4 |
(3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
| 28537 |  IJA |
4 | C22 H19 N9 O2 | InChI=1S/C22H19N9O2/c1-30 -19(16(12-25-30)20(32)23- 11-15-7-9-24-29-15)21(33) 27-18-8-10-31-13-17(26-22 (31)28-18)14-5-3-2-4-6-14 /h2-10,12-13H,11H2,1H3,(H ,23,32)(H,24,29)(H,26,27, 28,33); DQNZQJQHFIIAND-UHFFFAOYSA-N |
Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4c c(nc4n3)c5ccccc5; Cn1c(c(cn1)C(=O)NCc2cc [nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5; O= C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc( nc2n1)c1ccccc1 |
1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide |
| 28538 |  IJB CHEMBL5407681 |
1 | C16 H12 N2 O3 | InChI=1S/C16H12N2O3/c17-1 1-5-6-12-13(15(19)18-14(1 2)8-11)7-9-1-3-10(4-2-9)1 6(20)21/h1-8H,17H2,(H,18, 19)(H,20,21)/b13-7+; ZHACTBVJLNRYNH-NTUHNPAUSA-N |
c1cc(ccc1/C=C/2\c3ccc(cc3NC2=O)N)C(=O)O; Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1; c1cc(ccc1C=C2c3ccc(cc3NC2=O)N)C(=O)O; N c1ccc\2c(NC(=O)C\2=C/c3ccc(cc3)C(O)=O)c1 |
4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid |
| 28539 |  IJC ZINC000031333251 |
9 | C13 H11 Cl N4 O6 S | InChI=1S/C13H11ClN4O6S/c1 -24-10-6-9(14)15-12(16-10 )17-13(21)18-25(22,23)8-5 -3-2-4-7(8)11(19)20/h2-6H ,1H3,(H,19,20)(H2,15,16,1 7,18,21); RIUXZHMCCFLRBI-UHFFFAOYSA-N |
COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C (O)=O)n1; COc1cc(nc(n1)NC(=O)NS(=O)(=O)c 2ccccc2C(=O)O)Cl |
2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid |
| 28540 |  IJD CHEMBL3639410 ZINC000096167385 |
4 | C25 H27 N9 O | InChI=1S/C25H27N9O/c1-33( 2)11-12-34-23(13-22(32-34 )20-5-3-4-10-28-20)31-25( 35)24-21(29-18-14-26-16-2 7-15-18)9-8-19(30-24)17-6 -7-17/h3-5,8-10,13-17,29H ,6-7,11-12H2,1-2H3,(H,31, 35); YQBHCXNSRTWRPM-UHFFFAOYSA-N |
CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3) C4CC4)c5ccccn5; CN(C)CCn1c(cc(n1)c2ccccn 2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5; CN(C )CCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC 1)c1ccccn1 |
6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28541 |  IJE CHEMBL5556506 |
1 | C17 H24 N3 O5 P | InChI=1S/C17H24N3O5P/c1-2 4-15-9-13-14(10-16(15)25- 2)18-11-19-17(13)20-6-3-1 2(4-7-20)5-8-26(21,22)23/ h9-12H,3-8H2,1-2H3,(H2,21 ,22,23); SNLWMWQNJTVWKD-UHFFFAOYSA-N |
COc1cc2ncnc(N3CCC(CC3)CC[P](O)(O)=O)c2cc 1OC; OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3) OC)OC)=O; COc1cc2c(cc1OC)ncnc2N3CCC(CC3) CCP(=O)(O)O |
{2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid |
| 28542 |  IJF ZINC000021303779 |
12 | C6 H6 Br N O | InChI=1S/C6H6BrNO/c7-5-1- 2-8-6(3-5)4-9/h1-3,9H,4H2; MHVUUSQGWMQSMH-UHFFFAOYSA-N |
c1cnc(cc1Br)CO; OCc1cc(Br)ccn1 | (4-bromanylpyridin-2-yl)methanol |
| 28543 |  IJG |
1 | C21 H22 F3 N5 O2 S | InChI=1S/C21H22F3N5O2S/c1 -3-8-29(2)10-17-26-16(11- 32-17)20(30)9-15(25-12-20 )19-27-18(28-31-19)13-4-6 -14(7-5-13)21(22,23)24/h3 -7,11,15,25,30H,1,8-10,12 H2,2H3/t15-,20-/m1/s1; ZYECLZZNHRXPLL-FOIQADDNSA-N |
CN(CC=C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c cc(cc4)C(F)(F)F)O; CN(CC=C)Cc1nc(cs1)[C@ ]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F )F)O; CN(CC=C)Cc1scc(n1)[C]2(O)CN[CH](C2 )c3onc(n3)c4ccc(cc4)C(F)(F)F; CN(CC=C)Cc 1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4cc c(cc4)C(F)(F)F |
(3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 28544 |  IJH |
4 | C20 H21 N5 | InChI=1S/C20H21N5/c1-14-1 5(2)25-20(21-14)12-10-17( 23-25)9-11-19-22-18(13-24 (19)3)16-7-5-4-6-8-16/h4- 8,10,12-13H,9,11H2,1-3H3; CJQVUNRRLHJYNZ-UHFFFAOYSA-N |
Cn1cc(nc1CCc1ccc2nc(C)c(C)n2n1)c1ccccc1; Cn1cc(nc1CCc2ccc3nc(C)c(C)n3n2)c4ccccc4 ; Cc1c(n2c(n1)ccc(n2)CCc3nc(cn3C)c4ccccc 4)C |
(4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine |
| 28545 |  IJI |
1 | C11 H19 N5 O2 | InChI=1S/C11H19N5O2/c1-3- 6-14-10(18)9(16-8(2)17)5- 4-7-15-11(12)13/h3,6,9H,1 ,4-5,7H2,2H3,(H,16,17)(H4 ,12,13,15)/b14-6-/t9-/m0/ s1; SPVSLQNYRIRMJN-VYJZUSIPSA-N |
CC(=O)N[CH](CCCNC(N)=N)C(=O)N=CC=C; CC(= O)N[C@@H](CCCNC(N)=N)C(=O)N=CC=C; CC(=O) NC(CCCNC(=N)N)C(=O)N=CC=C; [H]/N=C(\N)/N CCC[C@@H](C(=O)N=CC=C)NC(=O)C |
(2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide |
| 28546 |  IJJ CHEMBL2097844 ZINC000001428900 |
2 | C21 H23 N3 O6 | InChI=1S/C21H23N3O6/c1-26 -15-7-5-13(11-17(15)28-3) 9-10-22-20(25)21-23-19(24 -30-21)14-6-8-16(27-2)18( 12-14)29-4/h5-8,11-12H,9- 10H2,1-4H3,(H,22,25); GVKZOYXTOVFRQE-UHFFFAOYSA-N |
COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c 3)OC)OC; COc1ccc(CCNC(=O)c2onc(n2)c3ccc( OC)c(OC)c3)cc1OC |
3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide |
| 28547 |  IJK CHEMBL6064559 |
4 | C19 H29 N9 | InChI=1S/C19H29N9/c1-12(2 )20-17-18-21-13(3)14(4)28 (18)24-15(22-17)8-9-16-23 -19(25-26(16)5)27-10-6-7- 11-27/h12H,6-11H2,1-5H3,( H,20,22,24); QSNCXYJSYCNVBS-UHFFFAOYSA-N |
Cc1c(n2c(n1)c(nc(n2)CCc3nc(nn3C)N4CCCC4) NC(C)C)C; Cn1nc(nc1CCc1nc(NC(C)C)c2nc(C) c(C)n2n1)N1CCCC1; CC(C)Nc1nc(CCc2nc(nn2C )N3CCCC3)nn4c(C)c(C)nc14 |
(8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine |
| 28548 |  IJL ZINC000000567121 |
4 | C7 H6 I N O | InChI=1S/C7H6INO/c8-6-3-1 -5(2-4-6)7(9)10/h1-4H,(H2 ,9,10); XRNBLQCAFWFFPM-UHFFFAOYSA-N |
NC(=O)c1ccc(I)cc1; c1cc(ccc1C(=O)N)I | 4-iodanylbenzamide |
| 28549 |  IJM CHEMBL4551356 |
3 | C14 H8 F3 N5 O4 | InChI=1S/C14H8F3N5O4/c15- 14(16,17)7-3-5(12-19-21-2 2-20-12)1-2-6(7)8-4-9(23) 11(24)10(18-8)13(25)26/h1 -4,24H,(H,18,23)(H,25,26) (H,19,20,21,22); CTOQHZRTEVUPLN-UHFFFAOYSA-N |
c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C (=C(N3)C(=O)O)O; OC(=O)C1=C(O)C(=O)C=C(N 1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3; O=C(O)C= 1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[ NH]1 |
(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid |
| 28550 |  IJN |
4 | C19 H16 Cl N3 O2 | InChI=1S/C19H16ClN3O2/c1- 11-18-22(2)19(24)14-9-8-1 2(25-3)10-16(14)23(18)17( 21-11)13-6-4-5-7-15(13)20 /h4-10H,1-3H3; AHMFLINKVLCXJT-UHFFFAOYSA-N |
Clc1ccccc1c1nc(C)c2n1c1cc(OC)ccc1C(=O)N2 C; Cc1c2n(c(n1)c3ccccc3Cl)-c4cc(ccc4C(=O )N2C)OC; COc1ccc2C(=O)N(C)c3n(c2c1)c(nc3 C)c4ccccc4Cl |
(10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one |
| 28551 |  IJO ZINC000008698203 |
1 | C6 H6 Br N O | InChI=1S/C6H6BrNO/c1-9-6- 4-5(7)2-3-8-6/h2-4H,1H3; YFTGMMXMLPTTAY-UHFFFAOYSA-N |
COc1cc(ccn1)Br; COc1cc(Br)ccn1 | 4-bromanyl-2-methoxy-pyridine |
| 28552 |  IJP CHEMBL1414 ZINC000000156386 |
1 | C9 H10 O5 | InChI=1S/C9H10O5/c1-13-6- 3-5(9(11)12)4-7(14-2)8(6) 10/h3-4,10H,1-2H3,(H,11,1 2); JMSVCTWVEWCHDZ-UHFFFAOYSA-N |
COc1cc(cc(c1O)OC)C(=O)O; COc1cc(cc(OC)c1 O)C(O)=O |
3,5-dimethoxy-4-oxidanyl-benzoic acid; Syringic acid |
| 28553 |  IJQ CHEMBL3649576 ZINC000144116608 |
4 | C24 H24 N8 O2 | InChI=1S/C24H24N8O2/c1-30 -21(18(16-27-30)24(34)31- 14-7-15-31)23(33)26-13-11 -20-28-22(17-8-3-2-4-9-17 )29-32(20)19-10-5-6-12-25 -19/h2-6,8-10,12,16H,7,11 ,13-15H2,1H3,(H,26,33); JWHPFPPHIBLION-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c 4ccccn4)c5ccccc5; Cn1ncc(C(=O)N2CCC2)c1C (=O)NCCc3nc(nn3c4ccccn4)c5ccccc5; O=C(N1 CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1) c1ccccc1 |
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide |
| 28554 |  IJR |
2 | C8 H11 Br N2 O2 | InChI=1S/C8H11BrN2O2/c1-6 (11-7(2)12)8(13)10-5-3-4- 9/h6H,5H2,1-2H3,(H,10,13) (H,11,12)/t6-/m0/s1; LBAQBIGJPXWVEB-LURJTMIESA-N |
CC(C(=O)NCC#CBr)NC(=O)C; C[CH](NC(C)=O)C (=O)NCC#CBr; C[C@@H](C(=O)NCC#CBr)NC(=O) C; C[C@H](NC(C)=O)C(=O)NCC#CBr |
(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide |
| 28555 |  IJS |
1 | C21 H19 F3 N6 O4 S | InChI=1S/C21H19F3N6O4S/c1 -3-6-29(2)9-17-26-16(10-3 5-17)20(31)8-14(25-11-20) 19-27-18(28-34-19)13-5-4- 12(21(22,23)24)7-15(13)30 (32)33/h1,4-5,7,10,14,25, 31H,6,8-9,11H2,2H3/t14-,2 0-/m1/s1; COBDFCAWUNRFOD-JLTOFOAXSA-N |
CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c cc(cc4N(=O)=O)C(F)(F)F)O; CN(CC#C)Cc1scc (n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[ N](=O)=O)C(F)(F)F; CN(CC#C)Cc1scc(n1)[C@ ]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N](=O )=O)C(F)(F)F; CN(CC#C)Cc1nc(cs1)[C@]2(C[ C@@H](NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F) (F)F)O |
(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 28556 |  IJT |
4 | C20 H18 N4 O | InChI=1S/C20H18N4O/c1-14- 20(23-17-11-7-6-10-16(17) 21-14)25-13-19-22-18(12-2 4(19)2)15-8-4-3-5-9-15/h3 -12H,13H2,1-2H3; QFGQHYLQNKASJG-UHFFFAOYSA-N |
Cn1cc(nc1COc1nc2ccccc2nc1C)c1ccccc1; Cc1 c(nc2ccccc2n1)OCc3nc(cn3C)c4ccccc4; Cn1c c(nc1COc2nc3ccccc3nc2C)c4ccccc4 |
2-methyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline |
| 28557 |  IJU |
3 | C7 H8 Br N O | InChI=1S/C7H8BrNO/c1-10-5 -7-4-6(8)2-3-9-7/h2-4H,5H 2,1H3; ZORPPTKICHKCHP-UHFFFAOYSA-N |
COCc1cc(Br)ccn1; COCc1cc(ccn1)Br | 4-bromanyl-2-(methoxymethyl)pyridine |
| 28558 |  IJV CHEMBL225303 ZINC000000152926 |
1 | C9 H10 O4 | InChI=1S/C9H10O4/c1-12-7- 3-6(5-10)4-8(13-2)9(7)11/ h3-5,11H,1-2H3; KCDXJAYRVLXPFO-UHFFFAOYSA-N |
COc1cc(C=O)cc(OC)c1O; COc1cc(cc(c1O)OC)C =O |
3,5-dimethoxy-4-oxidanyl-benzaldehyde; Syringaldehyde |
| 28559 |  IJW |
4 | C23 H25 N5 O3 | InChI=1S/C23H25N5O3/c1-28 -12-19(15-5-3-2-4-6-15)26 -20(28)14-31-23-21(22(29) 25-17-9-10-30-13-17)27-18 (11-24-23)16-7-8-16/h2-6, 11-12,16-17H,7-10,13-14H2 ,1H3,(H,25,29)/t17-/m0/s1; GQFCKANWCZVWER-KRWDZBQOSA-N |
O=C(NC1CCOC1)c1nc(cnc1OCc1nc(cn1C)c1cccc c1)C1CC1; Cn1cc(nc1COc2c(nc(cn2)C3CC3)C( =O)N[C@H]4CCOC4)c5ccccc5; Cn1cc(nc1COc2n cc(nc2C(=O)N[C@H]3CCOC3)C4CC4)c5ccccc5; Cn1cc(nc1COc2ncc(nc2C(=O)N[CH]3CCOC3)C4C C4)c5ccccc5; Cn1cc(nc1COc2c(nc(cn2)C3CC3 )C(=O)NC4CCOC4)c5ccccc5 |
6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-2-carboxamide |
| 28560 |  IJX CHEMBL59019 ZINC000000149704 |
5 | C8 H8 Br N O | InChI=1S/C8H8BrNO/c1-6(11 )10-8-4-2-7(9)3-5-8/h2-5H ,1H3,(H,10,11); MSLICLMCQYQNPK-UHFFFAOYSA-N |
CC(=O)Nc1ccc(cc1)Br; CC(=O)Nc1ccc(Br)cc1 | ~{N}-(4-bromophenyl)ethanamide |
| 28561 |  IJY |
1 | C17 H15 F3 N4 O3 S | InChI=1S/C17H15F3N4O3S/c1 8-17(19,20)10-3-1-9(2-4-1 0)14-23-15(27-24-14)11-5- 16(26,8-21-11)12-7-28-13( 6-25)22-12/h1-4,7,11,21,2 5-26H,5-6,8H2/t11-,16-/m1 /s1; CNTLIYFLZNNGNX-BDJLRTHQSA-N |
OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4c cc(cc4)C(F)(F)F; c1cc(ccc1c2nc(on2)[C@H] 3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F; c1c c(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C (F)(F)F; OCc1scc(n1)[C@]2(O)CN[C@H](C2)c 3onc(n3)c4ccc(cc4)C(F)(F)F |
(3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 28562 |  IJZ CHEMBL1615017 ZINC000001861052 |
3 | C5 H5 N3 O4 | InChI=1S/C5H5N3O4/c6-1-2( 4(10)11)7-5(12)8-3(1)9/h6 H2,(H,10,11)(H2,7,8,9,12); HWCXJKLFOSBVLH-UHFFFAOYSA-N |
C1(=C(NC(=O)NC1=O)C(=O)O)N; NC1=C(NC(=O) NC1=O)C(O)=O |
5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-aminoorotic acid |
| 28563 |  IK0 CHEMBL6042857 |
4 | C19 H26 N8 O | InChI=1S/C19H26N8O/c1-12- 13(2)27-17(21-12)15(18(28 )20-3)11-14(23-27)7-8-16- 22-19(24-25(16)4)26-9-5-6 -10-26/h11H,5-10H2,1-4H3, (H,20,28); QVYSNYAVPXYRGF-UHFFFAOYSA-N |
Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4) C(=O)NC)C; CNC(=O)c1cc(CCc2nc(nn2C)N3CCC C3)nn4c(C)c(C)nc14; Cn1nc(nc1CCc1cc(C(=O )NC)c2nc(C)c(C)n2n1)N1CCCC1 |
(4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide |
| 28564 |  IK1 CHEMBL404609 ZINC000022065874 |
2 | C12 H11 N3 O2 S | InChI=1S/C12H11N3O2S/c13- 10(16)8-6-9(7-4-2-1-3-5-7 )18-11(8)15-12(14)17/h1-6 H,(H2,13,16)(H3,14,15,17); PSVUSJKZJQMCSP-UHFFFAOYSA-N |
c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N; O=C( Nc1sc(cc1C(=O)N)c2ccccc2)N; NC(=O)Nc1sc( cc1C(N)=O)c2ccccc2 |
5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE |
| 28565 |  IK2 DB02783 ZINC000002047479 |
30 | C10 H15 N2 O8 P | InChI=1S/C10H15N2O8P/c1-6 -10(15)8(3-12-19-5-9(13)1 4)7(2-11-6)4-20-21(16,17) 18/h2,12,15H,3-5H2,1H3,(H ,13,14)(H2,16,17,18); QYKRUCBLHROXCK-UHFFFAOYSA-N |
Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O; O =P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C; Cc1c (c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O |
4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE |
| 28566 |  IK3 |
1 | C14 H18 N2 O3 | InChI=1S/C14H18N2O3/c1-3- 8-15-14(19)13(16-10(2)17) 9-11-4-6-12(18)7-5-11/h3- 7,13,18H,1,8-9H2,2H3,(H,1 5,19)(H,16,17)/t13-/m0/s1; OVAVZWLRPFXTJT-ZDUSSCGKSA-N |
CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC=C; CC( =O)NC(Cc1ccc(cc1)O)C(=O)NCC=C; CC(=O)N[C @@H](Cc1ccc(cc1)O)C(=O)NCC=C; CC(=O)N[C@ @H](Cc1ccc(O)cc1)C(=O)NCC=C |
(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide |
| 28567 |  IK4 CHEMBL458803 ZINC000040862628 |
1 | C23 H20 N2 O7 S | InChI=1S/C23H20N2O7S/c24- 13-15-1-3-16(4-2-15)14-32 -19-7-5-17-6-8-20(12-18(1 7)11-19)33(30,31)25-21(23 (28)29)9-10-22(26)27/h1-8 ,11-12,21,25H,9-10,14H2,( H,26,27)(H,28,29)/t21-/m1 /s1; DRAFRFXITJJMML-OAQYLSRUSA-N |
OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc 3ccc(cc3)C#N)cc2c1)C(O)=O; c1cc(ccc1COc2 ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C (=O)O)C#N; OC(=O)CC[CH](N[S](=O)(=O)c1cc c2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O; c1cc (ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(= O)O)C(=O)O)C#N; O=C(O)C(NS(=O)(=O)c3ccc2 c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O |
N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid |
| 28568 |  IK5 |
1 | C21 H21 F3 N6 O2 S | InChI=1S/C21H21F3N6O2S/c1 -3-6-30(2)9-17-27-16(10-3 3-17)20(31)8-15(26-11-20) 19-28-18(29-32-19)13-5-4- 12(7-14(13)25)21(22,23)24 /h1,4-5,7,10,15,26,31H,6, 8-9,11,25H2,2H3/t15-,20-/ m1/s1; SGWUDBLAHJGXJU-FOIQADDNSA-N |
CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc (no3)c4ccc(cc4N)C(F)(F)F)O; CN(CC#C)Cc1s cc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc( cc4N)C(F)(F)F; CN(CC#C)Cc1scc(n1)[C]2(O) CN[CH](C2)c3onc(n3)c4ccc(cc4N)C(F)(F)F; CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4c cc(cc4N)C(F)(F)F)O |
(3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
| 28569 |  IK6 |
4 | C21 H19 N7 O2 | InChI=1S/C21H19N7O2/c1-26 -18(20(30)27-9-5-10-27)15 (12-22-26)19(29)24-17-8-1 1-28-13-16(23-21(28)25-17 )14-6-3-2-4-7-14/h2-4,6-8 ,11-13H,5,9-10H2,1H3,(H,2 3,24,25,29); DYRJLDSVALZBEO-UHFFFAOYSA-N |
Cn1ncc(C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)c1C (=O)N5CCC5; Cn1c(c(cn1)C(=O)Nc2ccn3cc(nc 3n2)c4ccccc4)C(=O)N5CCC5; O=C(Nc1ccn2cc( nc2n1)c1ccccc1)c1cnn(C)c1C(=O)N1CCC1 |
5-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4-carboxamide |
| 28570 |  IK7 CHEMBL3753858 DB15308 ZINC000113778168 |
0 | C24 H16 N6 | InChI=1S/C24H16N6/c1-3-19 -21(29-23(27-19)15-5-9-25 -10-6-15)13-17(1)18-2-4-2 0-22(14-18)30-24(28-20)16 -7-11-26-12-8-16/h1-14H,( H,27,29)(H,28,30); UHQFBTAJFNVZIV-UHFFFAOYSA-N |
c1cc2c(cc1c3ccc4c(c3)nc([nH]4)c5ccncc5)n c([nH]2)c6ccncc6; [nH]1c2ccc(cc2nc1c3ccn cc3)c4ccc5[nH]c(nc5c4)c6ccncc6 |
Ridinilazole; 2-pyridin-4-yl-5-(2-pyridin-4-yl-1H-benzimidazol-5-yl)-1H-benzimidazole |
| 28571 |  IK8 CHEMBL206335 DB19834 ZINC000003633839 |
1 | C24 H20 F4 N8 O2 | InChI=1S/C24H20F4N8O2/c1- 34(2)12-21-30-7-8-35(21)1 3-3-5-17(16(25)10-13)31-2 3(37)18-11-20(24(26,27)28 )32-36(18)14-4-6-19-15(9- 14)22(29)33-38-19/h3-11H, 12H2,1-2H3,(H2,29,33)(H,3 1,37); OFJRNBWSFXEHSA-UHFFFAOYSA-N |
CN(C)Cc1nccn1c2ccc(c(c2)F)NC(=O)c3cc(nn3 c4ccc5c(c4)c(no5)N)C(F)(F)F; Fc2cc(n1ccn c1CN(C)C)ccc2NC(=O)c5cc(nn5c4cc3c(onc3N) cc4)C(F)(F)F; CN(C)Cc1nccn1c2ccc(NC(=O)c 3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2 |
1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL) -1H-PYRAZOLE-5-CARBOXAMIDE; 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-FLUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-1H-PYRAZO LE-5-CARBOXYAMIDE; razaxaban; DPC906; BMS-561389 |
| 28572 |  IK9 CHEMBL3310152 ZINC000098209023 |
1 | C19 H17 F N6 O3 | InChI=1S/C19H17FN6O3/c20- 11-7-12(22-3-4-27)17-13(8 -11)23-16(26-18(17)24-19( 21)25-26)6-10-1-2-14-15(5 -10)29-9-28-14/h1-2,5,7-8 ,22,27H,3-4,6,9H2,(H2,21, 25); VTYBTDCJZWSDTA-UHFFFAOYSA-N |
OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N )N=C5c12; c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC (=N)NN35)NCCO)F)OCO2; Fc3cc2N=C(N1C(=NC( =[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4 |
2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol |
| 28573 |  IKA |
1 | C21 H20 F3 N5 O2 S | InChI=1S/C21H20F3N5O2S/c1 -3-8-29(2)10-17-26-16(11- 32-17)20(30)9-15(25-12-20 )19-27-18(28-31-19)13-4-6 -14(7-5-13)21(22,23)24/h1 ,4-7,11,15,25,30H,8-10,12 H2,2H3/t15-,20-/m1/s1; JYTZSLQNLLUMMJ-FOIQADDNSA-N |
CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc (no3)c4ccc(cc4)C(F)(F)F)O; CN(CC#C)Cc1sc c(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(c c4)C(F)(F)F; CN(CC#C)Cc1nc(cs1)C2(CC(NC2 )c3nc(no3)c4ccc(cc4)C(F)(F)F)O; CN(CC#C) Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4cc c(cc4)C(F)(F)F |
(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| 28574 |  IKB CHEMBL3915989 |
4 | C17 H24 N8 | InChI=1S/C17H24N8/c1-12-1 1-18-13(2)16-19-14(21-25( 12)16)7-8-15-20-17(22-23( 15)3)24-9-5-4-6-10-24/h11 H,4-10H2,1-3H3; BBNSWWZHFDVDKN-UHFFFAOYSA-N |
Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C ; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC 1 |
(4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine |
| 28575 |  IKC CHEMBL5422933 |
1 | C25 H20 N6 O3 S2 | InChI=1S/C25H20N6O3S2/c32 -18-8-4-7-17(13-18)19-14- 35-24(28-19)29-20(33)15-3 6-25-30-22-21(26-10-11-27 -22)23(34)31(25)12-9-16-5 -2-1-3-6-16/h1-8,10-11,13 -14,32H,9,12,15H2,(H,28,2 9,33); KPWZZHNCABTUGN-UHFFFAOYSA-N |
Oc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(= O)N3CCc5ccccc5)n2; c1ccc(cc1)CCN2C(=O)c3 c(nccn3)N=C2SCC(=O)Nc4nc(cs4)c5cccc(c5)O |
~{N}-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide |
| 28576 |  IKD |
1 | C19 H21 N7 | InChI=1S/C19H21N7/c1-19(2 ,3)15-12-17(26-25-15)23-1 6-9-11-21-18(24-16)22-14- 6-4-13(5-7-14)8-10-20/h4- 7,9,11-12H,8H2,1-3H3,(H3, 21,22,23,24,25,26); HXSSLURGSSMMAH-UHFFFAOYSA-N |
CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N) cc3)n2; CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)N c3ccc(cc3)CC#N |
2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile |
| 28577 |  IKE |
4 | C19 H17 N7 O2 | InChI=1S/C19H17N7O2/c1-20 -17(27)13-10-21-25(2)16(1 3)18(28)23-15-8-9-26-11-1 4(22-19(26)24-15)12-6-4-3 -5-7-12/h3-11H,1-2H3,(H,2 0,27)(H,22,23,24,28); FNXARQHKLABKOU-UHFFFAOYSA-N |
CNC(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cc ccc4)C; CNC(=O)c1cnn(C)c1C(=O)Nc2ccn3cc( nc3n2)c4ccccc4; O=C(NC)c1cnn(C)c1C(=O)Nc 1ccn2cc(nc2n1)c1ccccc1 |
N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide |
| 28578 |  IKF ZINC000000173124 |
2 | C13 H12 O S | InChI=1S/C13H12OS/c14-15( 13-9-5-2-6-10-13)11-12-7- 3-1-4-8-12/h1-10H,11H2/t1 5-/m0/s1; FBPGAWABXWMRAR-HNNXBMFYSA-N |
O=[S](Cc1ccccc1)c2ccccc2; c1ccc(cc1)CS(= O)c2ccccc2; O=[S@@](Cc1ccccc1)c2ccccc2 |
phenylsulfinylmethylbenzene |
| 28579 |  IKG |
2 | C24 H23 N5 O5 | InChI=1S/C24H23N5O5/c1-32 -19-9-8-17(13-20(19)33-2) 21-27-23(34-28-21)22(30)2 6-18(14-25)12-15-4-6-16(7 -5-15)24(31)29-10-3-11-29 /h4-9,13,18H,3,10-12H2,1- 2H3,(H,26,30)/t18-/m1/s1; SMNJIXFCHIEXRX-GOSISDBHSA-N |
COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3cc c(cc3)C(=O)N4CCC4)C#N; COc1ccc(cc1OC)c2n c(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4 )C#N; COc1ccc(cc1OC)c2nc(on2)C(=O)NC(Cc3 ccc(cc3)C(=O)N4CCC4)C#N; COc1ccc(cc1OC)c 2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC 4)C#N |
~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide; ACV thioaldehyde |
| 28580 |  IKH CHEMBL5810686 |
4 | C20 H17 N5 O | InChI=1S/C20H17N5O/c1-14- 18(13-26)25-20(21-14)11-9 -16(23-25)8-10-19-22-17(1 2-24(19)2)15-6-4-3-5-7-15 /h3-7,9,11-12,26H,13H2,1- 2H3; DJYHFAKYAJKFJK-UHFFFAOYSA-N |
Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc 4; Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccc cc4)CO; Cn1cc(nc1C#Cc1ccc2nc(C)c(CO)n2n1 )c1ccccc1 |
{(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol |
| 28581 |  IKJ |
0 | C13 H21 B N O2 P | InChI=1S/C13H21BNO2P/c14- 18(7-1-2-8-18)11-5-3-10(4 -6-11)9-12(15)13(16)17/h3 -6,12,18H,1-2,7-9,14-15H2 ,(H,16,17)/t12-/m0/s1; HHYGRNJKTQQZGG-LBPRGKRZSA-N |
B[PH]1(CCCC1)c2ccc(C[CH](N)C(O)=O)cc2; B P1(CCCC1)c2ccc(cc2)C[C@@H](C(=O)O)N; BP1 (CCCC1)c2ccc(cc2)CC(C(=O)O)N; B[PH]1(CCC C1)c2ccc(C[C@H](N)C(O)=O)cc2 |
(2~{S})-2-azanyl-3-[4-(1-boranyl-1$l^{5}-phospholan-1-yl)phenyl]propanoic acid; P3F |
| 28582 |  IKK |
4 | C22 H22 Cl N7 O | InChI=1S/C22H22ClN7O/c23- 15-3-6-20(26-9-15)30-8-7- 16(12-30)28-22(31)21-19(2 7-17-10-24-13-25-11-17)5- 4-18(29-21)14-1-2-14/h3-6 ,9-11,13-14,16,27H,1-2,7- 8,12H2,(H,28,31)/t16-/m1/ s1; XJCFZMWDELWZKB-MRXNPFEDSA-N |
Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3N c4cncnc4)C5CC5; Clc1cnc(cc1)N1CCC(C1)NC( =O)c1nc(ccc1Nc1cncnc1)C1CC1; c1cc(ncc1Cl )N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncn c5; c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(c cc(n3)C4CC4)Nc5cncnc5; Clc1ccc(nc1)N2CC[ C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5 |
N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
| 28583 |  IKL |
3 | C20 H22 N4 O2 | InChI=1S/C20H22N4O2/c1-13 -11-14(2)24(22-13)16-9-7- 15(8-10-16)12-19(25)21-20 -17-5-3-4-6-18(17)26-23-2 0/h7-11H,3-6,12H2,1-2H3,( H,21,23,25); JLOZOJOKMPVYPJ-UHFFFAOYSA-N |
Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CC CC4)C; Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4C CCCc34)cc2 |
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide |
| 28584 |  IKM CHEMBL2323526 ZINC000095582577 |
2 | C12 H14 N2 O6 | InChI=1S/C12H14N2O6/c15-6 (16)4-12-7(10(17)14-9(12) 11(18)19)8-5(20-12)2-1-3- 13-8/h1-2,5,7-9,13H,3-4H2 ,(H,14,17)(H,15,16)(H,18, 19)/t5-,7+,8+,9-,12+/m0/s 1; RVLCVCHOUKAPIG-WCPLEAOBSA-N |
C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O )O; OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(= O)N[CH]2C(O)=O; O=C(O)C3NC(=O)C2C3(OC1C= CCNC12)CC(=O)O; C1C=C[C@H]2[C@@H](N1)[C@ @H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O ; OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H] 1C(=O)N[C@H]2C(O)=O |
(4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid; IKM-159 |
| 28585 |  IKN |
2 | C20 H22 N6 O2 S | InChI=1S/C20H22N6O2S/c1-3 -8-26(2)10-17-23-16(11-29 -17)20(27)9-15(22-12-20)1 9-24-18(25-28-19)13-6-4-5 -7-14(13)21/h1,4-7,11,15, 22,27H,8-10,12,21H2,2H3/t 15-,20-/m1/s1; KFCHSFALIDSDNT-FOIQADDNSA-N |
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o nc(n3)c4ccccc4N; CN(CC#C)Cc1nc(cs1)C2(CC (NC2)c3nc(no3)c4ccccc4N)O; CN(CC#C)Cc1nc (cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4 N)O; CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2) c3onc(n3)c4ccccc4N |
(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
| 28586 |  IKO CHEMBL3891571 |
4 | C16 H22 N8 | InChI=1S/C16H22N8/c1-10-9 -17-11(2)15-18-13(20-24(1 0)15)7-8-14-19-16(21-23(1 4)4)22(3)12-5-6-12/h9,12H ,5-8H2,1-4H3; HJUCVPLGWMJKKL-UHFFFAOYSA-N |
CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1C C1; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4C C4)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C )C4CC4 |
N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine |
| 28587 |  IKQ |
1 | C19 H22 O3 | InChI=1S/C19H22O3/c20-16- 12-17(22-19(21)13-16)11-1 0-15-8-4-5-9-18(15)14-6-2 -1-3-7-14/h1-3,6-7,10-11, 13,15,17-18,20H,4-5,8-9,1 2H2/b11-10+/t15-,17+,18-/ m1/s1; ATBIRKHGICSWAG-FKPYVRRLSA-N |
O=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1; c 1ccc(cc1)[C@H]2CCCC[C@@H]2/C=C/[C@H]3CC( =CC(=O)O3)O; OC1=CC(=O)O[CH](C1)C=C[CH]2 CCCC[CH]2c3ccccc3; c1ccc(cc1)C2CCCCC2C=C C3CC(=CC(=O)O3)O; OC1=CC(=O)O[C@H](C1)/C =C/[C@H]2CCCC[C@@H]2c3ccccc3 |
(6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one |
| 28588 |  IKR ZINC000058650226 |
4 | C19 H20 I N O4 | InChI=1S/C19H20INO4/c1-12 -10-17(13(2)9-16(12)20)25 -11-14-7-5-6-8-15(14)18(2 1-24-4)19(22)23-3/h5-10H, 11H2,1-4H3/b21-18+; QNSHGJNFUSNVMK-DYTRJAOYSA-N |
Cc1cc(c(cc1I)C)OCc2ccccc2C(=NOC)C(=O)OC; Cc1cc(c(cc1I)C)OCc2ccccc2/C(=N\OC)/C(=O )OC; O=C(OC)\C(=N\OC)c1c(cccc1)COc2cc(c( I)cc2C)C; CON=C(C(=O)OC)c1ccccc1COc2cc(C )c(I)cc2C; CO\N=C(C(=O)OC)/c1ccccc1COc2c c(C)c(I)cc2C |
methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate |
| 28589 |  IKS |
0 | C9 H14 N3 O7 P Se | InChI=1S/C9H14N3O7PSe/c10 -5-1-2-12(9(15)11-5)8-7(1 4)6(13)4(21-8)3-19-20(16, 17)18/h1-2,4,6-8,13-14H,3 H2,(H2,10,11,15)(H2,16,17 ,18)/t4-,6-,7-,8-/m1/s1; PXFLZUCOUFTIFX-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[CH]2[Se][CH](CO[P](O)( O)=O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)[C@ H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=O)(O)O )O)O; C1=CN(C(=O)N=C1N)C2C(C(C([Se]2)COP (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2[S e][C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate |
| 28590 |  IKT DB02941 ZINC000003870892 |
2 | C11 H21 N O4 | InChI=1S/C11H21NO4/c1-8(1 2)9(7-11(15)16)5-3-2-4-6- 10(13)14/h8-9H,2-7,12H2,1 H3,(H,13,14)(H,15,16)/t8- ,9-/m0/s1; NHQUUILSXUJSSP-IUCAKERBSA-N |
O=C(O)CCCCCC(C(N)C)CC(=O)O; C[C@@H]([C@@ H](CCCCCC(=O)O)CC(=O)O)N; C[C@H](N)[C@@H ](CCCCCC(O)=O)CC(O)=O; CC(C(CCCCCC(=O)O) CC(=O)O)N; C[CH](N)[CH](CCCCCC(O)=O)CC(O )=O |
3-(1-AMINOETHYL)NONANEDIOIC ACID |
| 28591 |  IKU CHEMBL3937677 |
4 | C17 H24 N8 | InChI=1S/C17H24N8/c1-11-6 -5-9-24(11)17-20-15(23(4) 22-17)8-7-14-19-16-13(3)1 8-10-12(2)25(16)21-14/h10 -11H,5-9H2,1-4H3; QOZXHVLVJINRFE-UHFFFAOYSA-N |
C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n 3)n2; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1C CCC1C; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC C[C@@H]4C)C; C[C@H]1CCCN1c2nn(C)c(CCc3nn 4c(C)cnc(C)c4n3)n2; Cc1cnc(c2n1nc(n2)CCc 3nc(nn3C)N4CCCC4C)C |
(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
| 28592 |  IKV ZINC000238766867 |
2 | C41 H78 O10 | InChI=1S/C41H78O10/c1-3-5 -7-9-11-13-15-17-19-21-23 -25-27-29-36(43)48-32-34( 33-49-41-40(47)39(46)38(4 5)35(31-42)51-41)50-37(44 )30-28-26-24-22-20-18-16- 14-12-10-8-6-4-2/h34-35,3 8-42,45-47H,3-33H2,1-2H3/ t34-,35-,38-,39+,40-,41-/ m0/s1; DFUALJIUMYYHRG-DWBMWBIPSA-N |
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C O)O)O)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCC CCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@H]([C@@H ]([C@H]([C@@H](O1)CO)O)O)O)OC(=O)CCCCCCC CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[ CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O) CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[ C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H]( O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC |
[(2~{R})-2-hexadecanoyloxy-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] hexadecanoate |
| 28593 |  IKW |
2 | C20 H21 N5 O2 S | InChI=1S/C20H21N5O2S/c1-3 -9-25(2)11-17-22-16(12-28 -17)20(26)10-15(21-13-20) 19-23-18(24-27-19)14-7-5- 4-6-8-14/h1,4-8,12,15,21, 26H,9-11,13H2,2H3/t15-,20 -/m1/s1; YNJJQTQJDFKSCR-FOIQADDNSA-N |
CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc (no3)c4ccccc4)O; CN(CC#C)Cc1scc(n1)[C]2( O)CN[CH](C2)c3onc(n3)c4ccccc4; CN(CC#C)C c1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4)O; CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3o nc(n3)c4ccccc4 |
(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol |
| 28594 |  IKX ZINC000095920650 |
3 | C11 H12 N4 O5 | InChI=1S/C11H12N4O5/c16-2 -1-6-5-15(14-13-6)7-3-8(1 0(17)18)12-9(4-7)11(19)20 /h3-5,13-14,16H,1-2H2,(H, 17,18)(H,19,20); RFMWOHVUEQDMAL-UHFFFAOYSA-N |
c1c(cc(nc1C(=O)O)C(=O)O)N2C=C(NN2)CCO; O =C(O)c2nc(C(=O)O)cc(N1C=C(NN1)CCO)c2; OC CC1=CN(NN1)c2cc(nc(c2)C(O)=O)C(O)=O |
4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid |
| 28595 |  IKY ZINC000095920811 |
2 | C11 H7 F3 N2 O3 | InChI=1S/C11H7F3N2O3/c12- 11(13,14)7-4-2-1-3-6(7)10 -15-8(5-19-10)9(17)16-18/ h1-5,18H,(H,16,17); CRHXDKPGVAVHNT-UHFFFAOYSA-N |
c1ccc(c(c1)c2nc(co2)C(=O)NO)C(F)(F)F; FC (F)(F)c1ccccc1c2nc(co2)C(=O)NO; ONC(=O)c 1coc(n1)c2ccccc2C(F)(F)F |
N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-CARBOXAMIDE |
| 28596 |  IKZ |
4 | C24 H20 N8 O2 | InChI=1S/C24H20N8O2/c1-31 -21(18(14-27-31)22(33)26- 13-17-9-5-6-11-25-17)23(3 4)29-20-10-12-32-15-19(28 -24(32)30-20)16-7-3-2-4-8 -16/h2-12,14-15H,13H2,1H3 ,(H,26,33)(H,28,29,30,34); RWQPESJHMNDXMR-UHFFFAOYSA-N |
Cn1c(c(cn1)C(=O)NCc2ccccn2)C(=O)Nc3ccn4c c(nc4n3)c5ccccc5; Cn1ncc(C(=O)NCc2ccccn2 )c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5; O=C(NC c1ccccn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1) c1ccccc1 |
1-methyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(pyridin-2-yl)methyl]-1H-pyrazole-4,5-dicarboxamide |
| 28597 |  IL0 ZINC000098209024 |
1 | C6 H15 N O2 | InChI=1S/C6H15NO2/c1-3-4( 2)5(7)6(8)9/h4-6,8-9H,3,7 H2,1-2H3/t4-,5-/m0/s1; SJVQJVRPJSDEAQ-WHFBIAKZSA-N |
CC[C@H](C)[C@H](N)C(O)O; CCC(C)C(C(O)O)N ; CC[C@H](C)[C@@H](C(O)O)N; CC[CH](C)[CH ](N)C(O)O; OC(O)C(N)C(C)CC |
(2S,3S)-2-amino-3-methylpentane-1,1-diol |
| 28598 |  IL1 |
5 | C42 H35 N11 O9 | InChI=1S/C42H35N11O9/c1-2 2(2)62-36-31(16-13-30(35( 36)54)38(56)47-26-9-7-25( 8-10-26)42(60)61)50-39(57 )32-15-12-28(20-45-32)49- 41(59)34(17-29-21-46-53-5 2-29)51-40(58)33-14-11-27 (19-44-33)48-37(55)24-5-3 -23(18-43)4-6-24/h3-16,19 -22,34,54H,17H2,1-2H3,(H, 47,56)(H,48,55)(H,49,59)( H,50,57)(H,51,58)(H,60,61 )(H,46,52,53)/t34-/m0/s1; JOTLSOCKRKDRJG-UMSFTDKQSA-N |
CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O )NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4 )NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N; CC (C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[C@H]( Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5) C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O; CC(C )Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC( =O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c 5ccc(cn5)NC(=O)c6ccc(cc6)C#N; CC(C)Oc1c( O)c(ccc1NC(=O)c2ccc(NC(=O)[CH](Cc3c[nH]n n3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)c n2)C(=O)Nc6ccc(cc6)C(O)=O |
4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid |
| 28599 |  IL2 ZINC000003784120 |
3 | C22 H32 O4 | InChI=1S/C22H32O4/c1-3-4- 7-15(2)20(23)11-10-18-19- 13-16(8-5-6-9-22(25)26)12 -17(19)14-21(18)24/h8,10- 11,15,17-21,23-24H,5-7,9, 12-14H2,1-2H3,(H,25,26)/b 11-10+,16-8+/t15-,17+,18- ,19+,20-,21-/m1/s1; HIFJCPQKFCZDDL-GBSCXWAGSA-N |
CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2 CC(C[CH]12)=CCCCC(O)=O; CC#CC[C@@H](C)[C @H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C @H]12)=C\CCCC(O)=O; CC#CCC(C)C(C=CC1C(CC 2C1CC(=CCCCC(=O)O)C2)O)O; CC#CC[C@@H](C) [C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C /C(=C/CCCC(=O)O)/C2)O)O; O=C(O)CCC\C=C1/ CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1 |
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid |
| 28600 |  IL3 ZINC000213030024 |
2 | C11 H14 N2 O3 S | InChI=1S/C11H14N2O3S/c1-2 -3-8-16-11-6-4-10(5-7-11) 9-13-17(12,14)15/h4-7,13H ,8-9H2,1H3,(H2,12,14,15); YCDIYRUTYILYGJ-UHFFFAOYSA-N |
CC#CCOc1ccc(CN[S](N)(=O)=O)cc1; CC#CCOc1 ccc(cc1)CNS(=O)(=O)N |
1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene |