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| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 16001 | A1H6C | 2 | C16 H17 N O4 S2 | InChI=1S/C16H17NO4S2/c1-1 2-2-6-14(7-3-12)22-11-10- 16(18)21-13-4-8-15(9-5-13 )23(17,19)20/h2-9H,10-11H 2,1H3,(H2,17,19,20); AQONNBBQRNVHRO-UHFFFAOYSA-N |
Cc1ccc(cc1)SCCC(=O)Oc2ccc(cc2)S(=O)(=O)N ; Cc1ccc(SCCC(=O)Oc2ccc(cc2)[S](N)(=O)=O )cc1 |
(4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate; 4-sulfamoylphenyl 3-(p-tolylthio)propanoate |
| 16002 | A1H6D | 2 | C26 H26 Cl N3 O2 S | InChI=1S/C26H26ClN3O2S/c2 7-25-17-20(11-12-23(25)21 -7-2-1-3-8-21)18-28-14-4- 5-15-30-33(31,32)26-10-6- 9-22-19-29-16-13-24(22)26 /h1-3,6-13,16-17,19,28,30 H,4-5,14-15,18H2; DYSFDQWRJKODKB-UHFFFAOYSA-N |
c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3 cccc4c3ccnc4; Clc1cc(CNCCCCN[S](=O)(=O)c 2cccc3cnccc23)ccc1c4ccccc4 |
~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide |
| 16003 | A1H6E | 2 | C28 H27 Cl2 N3 O2 S2 | InChI=1S/C28H27Cl2N3O2S2/ c29-24-14-19(6-8-23(24)20 -4-2-1-3-5-20)18-31-21-16 -28(17-21)10-12-33(13-11- 28)37(34,35)22-7-9-25-26( 15-22)36-27(30)32-25/h1-9 ,14-15,21,31H,10-13,16-18 H2; VURJSCMKSUQVTA-UHFFFAOYSA-N |
Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)C C(C4)NCc5ccc(c(Cl)c5)c6ccccc6; c1ccc(cc1 )c2ccc(cc2Cl)CNC3CC4(C3)CCN(CC4)S(=O)(=O )c5ccc6c(c5)sc(n6)Cl |
7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine; GW2331 |
| 16004 | A1H6F | 1 | C30 H32 Cl N3 O2 S | InChI=1S/C30H32ClN3O2S/c1 -22-18-26-8-5-9-29(30(26) 33-20-22)37(35,36)34-16-1 3-23(14-17-34)12-15-32-21 -24-10-11-27(28(31)19-24) 25-6-3-2-4-7-25/h2-11,18- 20,23,32H,12-17,21H2,1H3; LNWTVKFMHFSNBQ-UHFFFAOYSA-N |
Cc1cc2cccc(c2nc1)S(=O)(=O)N3CCC(CC3)CCNC c4ccc(c(c4)Cl)c5ccccc5; Cc1cnc2c(cccc2[S ](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc 5)CC3)c1 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine; SCH66336 |
| 16005 | A1H6G | 2 | C29 H30 Cl N3 O2 S2 | InChI=1S/C29H30ClN3O2S2/c 1-20-32-27-10-8-24(16-28( 27)36-20)37(34,35)33-13-1 1-29(12-14-33)17-23(18-29 )31-19-21-7-9-25(26(30)15 -21)22-5-3-2-4-6-22/h2-10 ,15-16,23,31H,11-14,17-19 H2,1H3; KGQFEPCEZKSRQT-UHFFFAOYSA-N |
Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC (C4)NCc5ccc(c(Cl)c5)c6ccccc6; Cc1nc2ccc( cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc( c(c5)Cl)c6ccccc6 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine |
| 16006 | A1H6H | 2 | C30 H33 Cl N4 O3 S | InChI=1S/C30H33ClN4O3S/c1 -33-27-11-9-24(17-28(27)3 4(2)29(33)36)39(37,38)35- 14-12-30(13-15-35)18-23(1 9-30)32-20-21-8-10-25(26( 31)16-21)22-6-4-3-5-7-22/ h3-11,16-17,23,32H,12-15, 18-20H2,1-2H3; VXLVVZOFGXUTDP-UHFFFAOYSA-N |
CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4 (CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6; CN1 c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC (C4)NCc5ccc(c(c5)Cl)c6ccccc6 |
5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one |
| 16007 | A1H6I | 2 | C28 H30 Cl N3 O2 S2 | InChI=1S/C28H30ClN3O2S2/c 1-20-31-27-10-8-24(18-28( 27)35-20)36(33,34)32-15-1 2-21(13-16-32)11-14-30-19 -22-7-9-25(26(29)17-22)23 -5-3-2-4-6-23/h2-10,17-18 ,21,30H,11-16,19H2,1H3; RRAQQFDWFGIGMQ-UHFFFAOYSA-N |
Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc 4ccc(c(c4)Cl)c5ccccc5; Cc1sc2cc(ccc2n1)[ S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5cccc c5)CC3 |
~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine |
| 16008 | A1H6J | 2 | C28 H30 Cl N3 O4 S2 | InChI=1S/C28H30ClN3O4S2/c 1-36-28(33)19-32(38(34,35 )23-11-13-26-27(17-23)37- 20-31-26)15-7-3-6-14-30-1 8-21-10-12-24(25(29)16-21 )22-8-4-2-5-9-22/h2,4-5,8 -13,16-17,20,30H,3,6-7,14 -15,18-19H2,1H3; HLMKERMBMTYMMV-UHFFFAOYSA-N |
COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2) S(=O)(=O)c3ccc4c(c3)scn4; COC(=O)CN(CCCC CNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3c cc4ncsc4c3 |
methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate; Antibiotic 1233A, Bound Form |
| 16009 | A1H6K CHEMBL4529526 |
2 | C14 H10 Cl N3 O2 | InChI=1S/C14H10ClN3O2/c15 -10-3-1-9(2-4-10)12-5-6-1 3-16-11(7-14(19)20)8-18(1 3)17-12/h1-6,8H,7H2,(H,19 ,20); CYEABSUHPBMHRO-UHFFFAOYSA-N |
OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3; c1cc (ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl |
2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid |
| 16010 | A1H6L | 4 | C23 H19 N3 O | InChI=1S/C23H19N3O/c27-22 -15-18-14-17(20-8-11-24-2 3-21(20)9-12-25-23)7-6-16 (18)10-13-26(22)19-4-2-1- 3-5-19/h1-9,11-12,14H,10, 13,15H2,(H,24,25); ZOBOJXLVNHCFCC-UHFFFAOYSA-N |
c1ccc(cc1)N2CCc3ccc(cc3CC2=O)c4ccnc5c4cc [nH]5; O=C1Cc2cc(ccc2CCN1c3ccccc3)c4ccnc 5[nH]ccc45 |
8-(azaindolyl)-benzoazepinone; 3-phenyl-7-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-2,5-dihydro-1~{H}-3-benzazepin-4-one |
| 16011 | A1H6M | 2 | C22 H30 O | InChI=1S/C22H30O/c1-17(15 -20-9-5-8-19(16-20)12-14- 23)10-11-21-18(2)7-6-13-2 2(21,3)4/h10-12,14-16H,5- 9,13H2,1-4H3/b11-10+,17-1 5+,19-12+; FOYUFPJPFUUNOX-ZRTTZBFNSA-N |
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C2=C/C(=C/C= O)/CCC2)/C; CC(\C=C\C1=C(C)CCCC1(C)C)=C/ C2=C/C(CCC2)=C/C=O; CC1=C(C(CCC1)(C)C)C= CC(=CC2=CC(=CC=O)CCC2)C; CC(C=CC1=C(C)CC CC1(C)C)=CC2=CC(CCC2)=CC=O |
11,20-Ethanoretinal; (2E)-2-[3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]cyclohex-2-en-1-ylidene]ethanal; Retinal 6.11 |
| 16012 | A1H6N CHEMBL1590868 |
4 | C22 H24 N2 O10 | InChI=1S/C22H24N2O10/c25- 19(26)11-23(12-20(27)28)1 5-5-1-3-7-17(15)33-9-10-3 4-18-8-4-2-6-16(18)24(13- 21(29)30)14-22(31)32/h1-8 H,9-14H2,(H,25,26)(H,27,2 8)(H,29,30)(H,31,32); FTEDXVNDVHYDQW-UHFFFAOYSA-N |
OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(C C(O)=O)CC(O)=O; c1ccc(c(c1)N(CC(=O)O)CC( =O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O |
2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid; BAPTA |
| 16013 | A1H6O CHEMBL5598035 |
2 | C37 H52 F N5 O5 S2 | InChI=1S/C37H52FN5O5S2/c1 -24-31(49-23-40-24)28-10- 8-25(9-11-28)19-39-33(45) 30-18-29(44)21-43(30)34(4 6)32(41-35(47)37(38)12-13 -37)36(2,3)50-22-27-6-4-2 6(5-7-27)20-42-14-16-48-1 7-15-42/h8-11,23,26-27,29 -30,32,44H,4-7,12-22H2,1- 3H3,(H,39,45)(H,41,47)/t2 6-,27+,29-,30+,32-/m1/s1; CLXVPFKDBLSVPK-WRZLIUBLSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C H](CC5)CN6CCOCC6)cc2; Cc1ncsc1c2ccc(CNC( =O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O )C4(F)CC4)C(C)(C)SC[C@H]5CC[C@H](CC5)CN6 CCOCC6)cc2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C 3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOC C5)NC(=O)C6(CC6)F)O; Cc1c(scn1)c2ccc(cc2 )CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C) (C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F) O |
(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 16014 | A1H6P CHEMBL5724721 |
1 | C16 H22 N4 O2 S2 | InChI=1S/C16H22N4O2S2/c1- 10(2)12-7-18-13(22-12)9-2 3-14-8-19-16(24-14)20-15( 21)11-3-5-17-6-4-11/h7-8, 10-11,17H,3-6,9H2,1-2H3,( H,19,20,21); MCLDWKVRXDHDEI-UHFFFAOYSA-N |
CC(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1; CC(C)c1cnc(o1)CSc2cnc(s2)NC(=O)C3CCNCC3 |
~{N}-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide |
| 16015 | A1H6R | 2 | C17 H28 N2 O S | InChI=1S/C17H28N2OS/c20-1 6(12-6-2-1-3-7-12)15-17(1 3-8-4-5-9-13)21-14-10-18- 11-19(14)15/h12-14,16,18, 20H,1-11H2/t14-,16+/m1/s1; HFSRQYZGWAJUJK-ZBFHGGJFSA-N |
O[C@@H](C1CCCCC1)C2=C(S[C@@H]3CNCN23)C4C CCC4; C1CCC(CC1)[C@@H](C2=C(S[C@H]3N2CNC 3)C4CCCC4)O; O[CH](C1CCCCC1)C2=C(S[CH]3C NCN23)C4CCCC4; C1CCC(CC1)C(C2=C(SC3N2CNC 3)C4CCCC4)O |
(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol |
| 16016 | A1H6S | 4 | C5 H8 O5 | InChI=1S/C5H8O5/c1-5(10,4 (8)9)2-3(6)7/h10H,2H2,1H3 ,(H,6,7)(H,8,9)/t5-/m0/s1; XFTRTWQBIOMVPK-YFKPBYRVSA-N |
C[C@](O)(CC(O)=O)C(O)=O; CC(CC(=O)O)(C(= O)O)O; C[C@](CC(=O)O)(C(=O)O)O; C[C](O)( CC(O)=O)C(O)=O |
(2~{S})-2-methyl-2-oxidanyl-butanedioic acid |
| 16017 | A1H6T | 2 | C16 H12 Cl N5 O | InChI=1S/C16H12ClN5O/c17- 13-7-6-12-8-18-10-21(12)1 5(13)16(23)14-9-22(20-19- 14)11-4-2-1-3-5-11/h1-10, 16,23H/t16-/m0/s1; CCHJFTLUGZUJFW-INIZCTEOSA-N |
c1ccc(cc1)n2cc(nn2)[C@@H](c3c(ccc4n3cnc4 )Cl)O; O[C@@H](c1cn(nn1)c2ccccc2)c3n4cnc c4ccc3Cl; c1ccc(cc1)n2cc(nn2)C(c3c(ccc4n 3cnc4)Cl)O; O[CH](c1cn(nn1)c2ccccc2)c3n4 cncc4ccc3Cl |
(~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol |
| 16018 | A1H6U | 6 | C14 H18 N2 O | InChI=1S/C14H18N2O/c17-14 (11-5-2-1-3-6-11)13-8-4-7 -12-9-15-10-16(12)13/h4,7 -11,14,17H,1-3,5-6H2; MHPBLJWAAANDQV-UHFFFAOYSA-N |
c1cc2cncn2c(c1)[C@H](C3CCCCC3)O; O[CH](C 1CCCCC1)c2cccc3cncn23; c1cc2cncn2c(c1)C( C3CCCCC3)O; O[C@@H](C1CCCCC1)c2cccc3cncn 23 |
(~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol |
| 16019 | A1H6V | 2 | C19 H16 N6 O S | InChI=1S/C19H16N6OS/c26-1 8(17-19(11-1-2-11)27-16-8 -20-10-24(16)17)15-9-25(2 3-22-15)13-3-4-14-12(7-13 )5-6-21-14/h3-11,18,21,26 H,1-2H2/t18-/m1/s1; WHDFFIFZAATNAB-GOSISDBHSA-N |
O[C@@H](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cn cc5sc4C6CC6; c1cc2c(cc[nH]2)cc1n3cc(nn3) C(c4c(sc5n4cnc5)C6CC6)O; O[CH](c1cn(nn1) c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6; c1cc 2c(cc[nH]2)cc1n3cc(nn3)[C@@H](c4c(sc5n4c nc5)C6CC6)O |
(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol |
| 16020 | A1H6W CHEMBL486386 DB12290 |
2 | C21 H20 O9 | InChI=1S/C21H20O9/c22-7-1 4-17(26)18(27)19(28)21(30 -14)15-13(24)6-5-11-16(25 )12(8-29-20(11)15)9-1-3-1 0(23)4-2-9/h1-6,8,14,17-1 9,21-24,26-28H,7H2/t14-,1 7-,18+,19-,21+/m1/s1; HKEAFJYKMMKDOR-VPRICQMDSA-N |
c1cc(ccc1C2=COc3c(ccc(c3C4C(C(C(C(O4)CO) O)O)O)O)C2=O)O; c1cc(ccc1C2=COc3c(ccc(c3 [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)O)O)C2=O)O; OC[C@H]1O[C@H]([C@H](O)[C@ @H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c 4ccc(O)cc4; OC[CH]1O[CH]([CH](O)[CH](O)[ CH]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc 4 |
Puerarin; Daidzein-8-C-glucoside; Kakonein; 8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one |
| 16021 | A1H6X | 6 | C6 H6 I N O2 S | InChI=1S/C6H6INO2S/c7-5-1 -3-6(4-2-5)11(8,9)10/h1-4 H,(H2,8,9,10); KQZFABSTXSNEQH-UHFFFAOYSA-N |
c1cc(ccc1S(=O)(=O)N)I; N[S](=O)(=O)c1ccc (I)cc1 |
4-iodanylbenzenesulfonamide |
| 16022 | A1H6Y | 13 | C7 H7 Br O2 S | InChI=1S/C7H7BrO2S/c1-11( 9,10)7-4-2-6(8)3-5-7/h2-5 H,1H3; FJLFSYRGFJDJMQ-UHFFFAOYSA-N |
C[S](=O)(=O)c1ccc(Br)cc1; CS(=O)(=O)c1cc c(cc1)Br |
1-bromanyl-4-methylsulfonyl-benzene |
| 16023 | A1H6Z | 0 | C8 H11 N3 O2 | InChI=1S/C8H11N3O2/c9-6(8 (12)13)3-5-1-2-7(10)11-4- 5/h1-2,4,6H,3,9H2,(H2,10, 11)(H,12,13)/t6-/m0/s1; QYSLVOCACBAADU-LURJTMIESA-N |
N[C@@H](Cc1ccc(N)nc1)C(O)=O; c1cc(ncc1CC (C(=O)O)N)N; c1cc(ncc1C[C@@H](C(=O)O)N)N ; N[CH](Cc1ccc(N)nc1)C(O)=O |
(2~{S})-2-azanyl-3-(6-azanylpyridin-3-yl)propanal |
| 16024 | A1H70 | 1 | C20 H22 Cl2 N2 O5 S | InChI=1S/C20H22Cl2N2O5S/c 1-2-14-15-6-7-18(20(26)27 )23(15)19(25)17-5-3-4-16( 14)24(17)30(28,29)13-9-11 (21)8-12(22)10-13/h2,8-10 ,14-18H,1,3-7H2,(H,26,27) /t14-,15-,16+,17-,18-/m0/ s1; SRHNUYKTBCXYAO-JCECYMMASA-N |
OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH]( N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12; C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc (cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O ; OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3C CC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C( =O)N12; C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c 3)Cl)Cl)C(=O)N4C1CCC4C(=O)O |
(1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid |
| 16025 | A1H71 | 4 | C31 H49 N5 O7 | InChI=1S/C31H49N5O7/c1-4- 5-7-15-27(39)36-29(20(2)3 8)31(42)34-24-14-10-11-16 -33-28(40)18-26(43-21(3)2 3(32)19-37)25(35-30(24)41 )17-22-12-8-6-9-13-22/h6, 8-9,12-13,19-21,23-26,29, 38H,4-5,7,10-11,14-18,32H 2,1-3H3,(H,33,40)(H,34,42 )(H,35,41)(H,36,39)/t20-, 21-,23-,24+,25+,26-,29+/m 1/s1; HOEOOAXICHBHHS-QBMMHFALSA-N |
CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H] 1CCCCNC(=O)C[C@@H](O[C@H](C)[C@H](N)C=O) [C@H](Cc2ccccc2)NC1=O; CCCCCC(=O)N[CH]([ CH](C)O)C(=O)N[CH]1CCCCNC(=O)C[CH](O[CH] (C)[CH](N)C=O)[CH](Cc2ccccc2)NC1=O; CCCC CC(=O)NC(C(C)O)C(=O)NC1CCCCNC(=O)CC(C(NC 1=O)Cc2ccccc2)OC(C)C(C=O)N; CCCCCC(=O)N[ C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C [C@H]([C@@H](NC1=O)Cc2ccccc2)O[C@H](C)[C @@H](C=O)N |
sybactin derivative; ~{N}-[(2~{S},3~{R})-1-[[(4~{R},5~{S},8~{S})-4-[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl]oxy-2,7-bis(oxidanylidene)-5-(phenylmethyl)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide |
| 16026 | A1H72 | 1 | C27 H44 O4 | InChI=1S/C27H44O4/c1-17(8 -6-14-26(3,4)31)21-12-13- 22-19(9-7-15-27(21,22)5)1 0-11-20-18(2)23(28)16-24( 29)25(20)30/h10-11,17,21- 25,28-31H,2,6-9,12-16H2,1 ,3-5H3/b19-10+,20-11+/t17 -,21-,22+,23+,24+,25-,27- /m1/s1; PYBFQKUAPVFDQB-ABENJQMPSA-N |
C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12 C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C; CC(C CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3 =C)O)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[ C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@ H](O)C[C@H](O)C/3=C; C[C@H](CCCC(C)(C)O) [C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C @H]([C@H](C[C@@H](C3=C)O)O)O)C |
1,4b,25-trihydroxyvitamin D3; (1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
| 16027 | A1H73 CHEMBL5594567 |
1 | C26 H20 F3 N5 O2 | InChI=1S/C26H20F3N5O2/c27 -15-3-1-14(2-4-15)12-33-8 -7-26(25(33)36)19-6-5-16( 28)9-18(19)24(35)34(26)13 -17-10-21-22(31-17)11-20( 29)23(30)32-21/h1-6,9-11, 31H,7-8,12-13H2,(H2,30,32 )/t26-/m0/s1; BJIUKEMXFQJDBZ-SANMLTNESA-N |
c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc 5cc6c([nH]5)cc(c(n6)N)F)F)F; c1cc(ccc1CN 2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([ nH]5)cc(c(n6)N)F)F)F; Nc1nc2cc(CN3C(=O)c 4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH ]c2cc1F; Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@ ]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F |
(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione |
| 16028 | A1H74 | 1 | C33 H33 N9 O2 | InChI=1S/C33H33N9O2/c1-33 (2,3)27-18-28(42(40-27)24 -9-10-26-22(17-24)7-5-11- 34-26)39-32(43)38-23-8-4- 6-21(16-23)25-19-35-30-29 (25)31(37-20-36-30)41-12- 14-44-15-13-41/h4-11,16-2 0H,12-15H2,1-3H3,(H,35,36 ,37)(H2,38,39,43); VZYRIZGYTGKYQV-UHFFFAOYSA-N |
CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4n cnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6; CC (C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)N c4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7 |
1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea |
| 16029 | A1H75 | 1 | C34 H56 O4 | InChI=1S/C34H56O4/c1-22-2 4(19-26(35)21-31(22)36)12 -11-23-9-7-17-34(6)29(23) 13-14-30(34)27(10-8-16-32 (2,3)37)28-20-25(28)15-18 -33(4,5)38/h11-12,25-31,3 5-38H,1,7-10,13-21H2,2-6H 3/b23-11+,24-12-/t25-,26+ ,27-,28+,29+,30-,31+,34+/ m1/s1; IKZQBCYVSWLJFE-OZUXJOQISA-N |
CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[C H]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH ](O)C4=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C [C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](C CCC(C)(C)O)[C@H]4C[C@@H]4CCC(C)(C)O; CC1 2CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC( C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@H] ([C@H]1C[C@@H]1CCC(C)(C)O)[C@H]2CC[C@H]3 \C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O )C4=C |
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| 16030 | A1H76 | 1 | C24 H19 F N4 O2 | InChI=1S/C24H19FN4O2/c25- 16-9-7-15(8-10-16)13-27-2 3(30)22-18-4-1-2-5-19(18) 24(31)29(22)14-17-12-21-2 0(28-17)6-3-11-26-21/h1-1 2,22,28H,13-14H2,(H,27,30 )/t22-/m0/s1; YXPLZOYUGUVWOT-QFIPXVFZSA-N |
c1ccc2c(c1)C(N(C2=O)Cc3cc4c([nH]3)cccn4) C(=O)NCc5ccc(cc5)F; c1ccc2c(c1)[C@H](N(C 2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5 )F; Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc 4c3)C(=O)c5ccccc25)cc1; Fc1ccc(CNC(=O)[C H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc 1 |
(1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide |
| 16031 | A1H77 | 1 | C27 H30 N2 O | InChI=1S/C27H30N2O/c30-26 (18-28-17-20-14-15-20)25( 16-19-8-2-1-3-9-19)29-27- 23-12-6-4-10-21(23)22-11- 5-7-13-24(22)27/h1-13,20, 25-30H,14-18H2; UUSOVXKDONMOKG-UHFFFAOYSA-N |
O[CH](CNCC1CC1)[CH](Cc2ccccc2)N[CH]3c4cc ccc4c5ccccc35; c1ccc(cc1)CC(C(CNCC2CC2)O )NC3c4ccccc4-c5c3cccc5; c1ccc(cc1)C[C@@H ]([C@@H](CNCC2CC2)O)NC3c4ccccc4-c5c3cccc 5; O[C@H](CNCC1CC1)[C@@H](Cc2ccccc2)N[C@ @H]3c4ccccc4c5ccccc35 |
(2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol |
| 16032 | A1H78 | 1 | C20 H23 Cl2 N3 O4 S | InChI=1S/C20H23Cl2N3O4S/c 1-2-14-15-6-7-17(19(23)26 )24(15)20(27)18-5-3-4-16( 14)25(18)30(28,29)13-9-11 (21)8-12(22)10-13/h2,8-10 ,14-18H,1,3-7H2,(H2,23,26 )/t14-,15-,16+,17-,18-/m0 /s1; ZGEJIUXZFUWPAM-JCECYMMASA-N |
C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl) C(=O)N4C1CCC4C(=O)N; NC(=O)[CH]1CC[CH]2[ CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(C l)cc(Cl)c4)C(=O)N12; NC(=O)[C@@H]1CC[C@H ]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O) c4cc(Cl)cc(Cl)c4)C(=O)N12; C=C[C@@H]1[C@ H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl) C(=O)N4[C@H]1CC[C@H]4C(=O)N |
(1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide |
| 16033 | A1H79 | 1 | C6 H15 N O5 S | InChI=1S/C6H15NO5S/c8-4-1 -7(2-5-9)3-6-13(10,11)12/ h8-9H,1-6H2,(H,10,11,12); AJTVSSFTXWNIRG-UHFFFAOYSA-N |
C(CO)N(CCO)CCS(=O)(=O)O; OCCN(CCO)CC[S]( O)(=O)=O |
BES buffer; 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid |
| 16034 | A1H7A | 3 | C28 H38 N2 O6 S | InChI=1S/C28H38N2O6S/c1-1 8-29-16-21(37-18)17-36-28 (32)22-12-8-9-13-30(22)27 (31)25(19-10-6-5-7-11-19) 20-14-23(33-2)26(35-4)24( 15-20)34-3/h14-16,19,22,2 5H,5-13,17H2,1-4H3/t22-,2 5-/m0/s1; SVRWAJARXFNRPM-DHLKQENFSA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4sc(C)nc4; Cc1ncc(s1)C OC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)O C)C4CCCCC4; COc1cc(cc(OC)c1OC)[CH](C2CCC CC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4; C c1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H]( c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16035 | A1H7B | 2 | C28 H38 N2 O6 S | InChI=1S/C28H38N2O6S/c1-1 8-24(37-17-29-18)16-36-28 (32)21-12-8-9-13-30(21)27 (31)25(19-10-6-5-7-11-19) 20-14-22(33-2)26(35-4)23( 15-20)34-3/h14-15,17,19,2 1,25H,5-13,16H2,1-4H3/t21 -,25-/m0/s1; QGFACBYRMIEZCB-OFVILXPXSA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4scnc4C; Cc1c(scn1)COC (=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3) OC)OC)OC)C4CCCCC4; Cc1c(scn1)COC(=O)C2CC CCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 ; COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N 3CCCC[CH]3C(=O)OCc4scnc4C |
(4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16036 | A1H7C | 2 | C27 H35 Cl N2 O6 S | InChI=1S/C27H35ClN2O6S/c1 -33-20-13-18(14-21(34-2)2 4(20)35-3)23(17-9-5-4-6-1 0-17)26(31)30-12-8-7-11-1 9(30)27(32)36-15-22-25(28 )29-16-37-22/h13-14,16-17 ,19,23H,4-12,15H2,1-3H3/t 19-,23-/m0/s1; BSUWGRNFALITMP-CVDCTZTESA-N |
COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCC C3C(=O)OCc4c(ncs4)Cl; COc1cc(cc(c1OC)OC) [C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc 4c(ncs4)Cl; COc1cc(cc(OC)c1OC)[CH](C2CCC CC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl; CO c1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CC CC[C@H]3C(=O)OCc4scnc4Cl |
(4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16037 | A1H7D | 2 | C30 H43 N3 O6 | InChI=1S/C30H43N3O6/c1-5- 14-32-19-21(18-31-32)20-3 9-30(35)24-13-9-10-15-33( 24)29(34)27(22-11-7-6-8-1 2-22)23-16-25(36-2)28(38- 4)26(17-23)37-3/h16-19,22 ,24,27H,5-15,20H2,1-4H3/t 24-,27-/m0/s1; HVWPRXIQGCFSII-IGKIAQTJSA-N |
CCCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@ H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4; CCCn1c c(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c 4cc(OC)c(OC)c(OC)c4)cn1; CCCn1cc(cn1)COC (=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC) C4CCCCC4; CCCn1cc(COC(=O)[C@@H]2CCCCN2C( =O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4) cn1 |
(1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16038 | A1H7E | 2 | C29 H41 N3 O7 | InChI=1S/C29H41N3O7/c1-36 -24-15-22(16-25(37-2)27(2 4)38-3)26(21-9-5-4-6-10-2 1)28(34)32-12-8-7-11-23(3 2)29(35)39-19-20-17-30-31 (18-20)13-14-33/h15-18,21 ,23,26,33H,4-14,19H2,1-3H 3/t23-,26-/m0/s1; NKOOEKXFGPRCRA-OZXSUGGESA-N |
COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3 CCCC[C@H]3C(=O)OCc4cnn(CCO)c4; COc1cc(cc (OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C (=O)OCc4cnn(CCO)c4; COc1cc(cc(c1OC)OC)C( C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CC O; COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O )N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO |
[1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16039 | A1H7F | 2 | C29 H41 N3 O6 | InChI=1S/C29H41N3O6/c1-5- 31-18-20(17-30-31)19-38-2 9(34)23-13-9-10-14-32(23) 28(33)26(21-11-7-6-8-12-2 1)22-15-24(35-2)27(37-4)2 5(16-22)36-3/h15-18,21,23 ,26H,5-14,19H2,1-4H3/t23- ,26-/m0/s1; SLRMGPGDBBZIPB-OZXSUGGESA-N |
CCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCC CC3)c4cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(COC (=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4 cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(cn1)COC(= O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC )OC)OC)C4CCCCC4; CCn1cc(cn1)COC(=O)C2CCC CN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16040 | A1H7G | 2 | C30 H43 N3 O6 | InChI=1S/C30H43N3O6/c1-20 (2)33-18-21(17-31-33)19-3 9-30(35)24-13-9-10-14-32( 24)29(34)27(22-11-7-6-8-1 2-22)23-15-25(36-3)28(38- 5)26(16-23)37-4/h15-18,20 ,22,24,27H,6-14,19H2,1-5H 3/t24-,27-/m0/s1; UJDKLVXYTQFNCX-IGKIAQTJSA-N |
CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc (c(c(c3)OC)OC)OC)C4CCCCC4; CC(C)n1cc(cn1 )COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC )[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OC c4cnn(c4)C(C)C; COc1cc(cc(OC)c1OC)[CH](C 2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4) C(C)C |
(1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16041 | A1H7I | 2 | C14 H17 F2 N5 O2 S | InChI=1S/C14H17F2N5O2S/c1 -14(2,3)10-7-21(20-17-10) 6-8-4-5-9(24-8)12(22)18-1 9-13(23)11(15)16/h4-5,7,1 1H,6H2,1-3H3,(H,18,22)(H, 19,23); WHYQSTYKVOXDDY-UHFFFAOYSA-N |
CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F )nn1; CC(C)(C)c1cn(nn1)Cc2ccc(s2)C(=O)NN C(=O)C(F)F |
~{N}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide |
| 16042 | A1H7J | 0 | C12 H18 B N2 O5 S | InChI=1S/C12H18BN2O5S/c16 -13(17)11-6-2-1-5-10(11)1 2(20-13)9-14-21(18,19)15- 7-3-4-8-15/h1-2,5-6,12,14 ,16-17H,3-4,7-9H2/t12-/m0 /s1; AQWMHRDFDPGTAN-LBPRGKRZSA-N |
B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)(O)O; B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)N3CCCC3 )(O)O; O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CC CC2)c3ccccc13; O[B]1(O)O[CH](CN[S](=O)(= O)N2CCCC2)c3ccccc13 |
~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
| 16043 | A1H7K | 0 | C34 H38 N8 O4 | InChI=1S/C34H38N8O4/c1-3- 4-8-29(42-32(44)23-12-15- 38-26(17-23)20-35)34(46)4 0-25(18-24-21-39-28-9-6-5 -7-27(24)28)19-31(43)41-3 0(33(45)36-2)16-22-10-13- 37-14-11-22/h5-7,9-15,17, 21,25,29-30,39H,3-4,8,16, 18-19H2,1-2H3,(H,36,45)(H ,40,46)(H,41,43)(H,42,44) /t25-,29+,30+/m0/s1; YMPYNXUJQAKPAW-AWJLRTIGSA-N |
CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH]( CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4 ccccc34; CCCC[C@@H](NC(=O)c1ccnc(c1)C#N) C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O) NC)Cc3c[nH]c4ccccc34; CCCCC(C(=O)NC(Cc1c [nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC )NC(=O)c4ccnc(c4)C#N; CCCC[C@H](C(=O)N[C @@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3c cncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N |
2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide |
| 16044 | A1H7L | 0 | C33 H35 N7 O5 | InChI=1S/C33H35N7O5/c1-2- 3-7-28(40-31(42)22-11-14- 36-25(16-22)19-34)32(43)3 8-24(17-23-20-37-27-8-5-4 -6-26(23)27)18-30(41)39-2 9(33(44)45)15-21-9-12-35- 13-10-21/h4-6,8-14,16,20, 24,28-29,37H,2-3,7,15,17- 18H2,1H3,(H,38,43)(H,39,4 1)(H,40,42)(H,44,45)/t24- ,28-,29+/m1/s1; VEFWZDZSXQXSNX-USOMCTOXSA-N |
CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH]( CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4c cccc34; CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2 c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)N C(=O)c4ccnc(c4)C#N; CCCC[C@@H](NC(=O)c1c cnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc 2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34; CCCCC( C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3cc ncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N |
(2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid |
| 16045 | A1H7N | 1 | C25 H20 N6 O | InChI=1S/C25H20N6O/c1-2-2 4(32)30-16-21-22(17-30)31 (20-9-13-26-14-10-20)25(2 9-21)19-6-3-5-18(15-19)7- 8-23-27-11-4-12-28-23/h3- 6,9-15H,2,16-17H2,1H3; LFOYLHMWBDCPST-UHFFFAOYSA-N |
CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4 )C#Cc5ncccn5; CCC(=O)N1Cc2c(n(c(n2)c3ccc c(c3)C#Cc4ncccn4)c5ccncc5)C1 |
1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one |
| 16046 | A1H7O | 2 | C27 H25 N5 O2 | InChI=1S/C27H25N5O2/c1-2- 26(33)31-16-22-23(17-31)3 2(21-10-12-28-13-11-21)27 (30-22)20-5-3-4-18(14-20) 6-9-25-29-15-24(34-25)19- 7-8-19/h3-6,9-15,19H,2,7- 8,16-17H2,1H3/b9-6+; DWPDTMOTWBPAEZ-RMKNXTFCSA-N |
CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc( o4)C5CC5)c6ccncc6)C1; CCC(=O)N1Cc2nc(n(c 2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6) c4; CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4ccc c(C=Cc5oc(cn5)C6CC6)c4; CCC(=O)N1Cc2c(n( c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccn cc6)C1 |
1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one |
| 16047 | A1H7Q | 1 | C13 H17 N O | InChI=1S/C13H17NO/c1-2-13 (15)14-10-6-9-12(14)11-7- 4-3-5-8-11/h3-5,7-8,12H,2 ,6,9-10H2,1H3/t12-/m1/s1; FMAYMWRLTDURQL-GFCCVEGCSA-N |
CCC(=O)N1CCC[CH]1c2ccccc2; CCC(=O)N1CCC[ C@@H]1c2ccccc2; CCC(=O)N1CCCC1c2ccccc2 |
1-[(2R)-2-phenylpyrrolidin-1-yl]propan-1-one |
| 16048 | A1H7R | 4 | C9 H12 Br N | InChI=1S/C9H12BrN/c1-7(11 )6-8-2-4-9(10)5-3-8/h2-5, 7H,6,11H2,1H3; SMNXUMMCCOZPPN-UHFFFAOYSA-N |
CC(Cc1ccc(cc1)Br)N; C[CH](N)Cc1ccc(Br)cc 1; C[C@@H](Cc1ccc(cc1)Br)N; C[C@H](N)Cc1 ccc(Br)cc1 |
(2S)-1-(4-bromophenyl)propan-2-amine; N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) |
| 16049 | A1H7S | 2 | C34 H48 N2 O6 S | InChI=1S/C34H48N2O6S/c1-1 8(4-11-29(40)42-22-7-5-19 (6-8-22)14-27-31(41)36-32 (35)43-27)23-9-10-24-30-2 5(17-28(39)34(23,24)3)33( 2)13-12-21(37)15-20(33)16 -26(30)38/h5-8,18,20-21,2 3-26,28,30,37-39,43H,4,9- 17H2,1-3H3,(H2,35,36,41)/ t18-,20-,21-,23-,24+,25+, 26-,28+,30+,33+,34-/m1/s1; AZJPRALYCGHSRZ-WZVCMSMPSA-N |
CC(CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)C3C CC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C; C [CH](CCC(=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc 1)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O) CC[C]6(C)[CH]5C[CH](O)[C]34C; C[C@H](CCC (=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc1)[C@H]3 CC[C@H]4[C@@H]5[C@H](O)C[C@H]6C[C@H](O)C C[C@]6(C)[C@H]5C[C@H](O)[C@]34C; C[C@H]( CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)[C@H]3 CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H ](C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C |
[4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate |
| 16050 | A1H7T | 2 | C16 H18 N4 O3 S2 | InChI=1S/C16H18N4O3S2/c1- 11-15(21)19(2)7-8-20(11)1 6-14(18-10-24-16)25(22,23 )13-6-4-3-5-12(13)9-17/h3 -6,11,18H,7-8,10H2,1-2H3/ t11-/m1/s1; HLDSSZGQRKEKAO-LLVKDONJSA-N |
CC1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc 3C#N)C; C[C@@H]1C(=O)N(CCN1C2=C(NCS2)S(= O)(=O)c3ccccc3C#N)C; C[CH]1N(CCN(C)C1=O) C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N; C[C@H] 1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccc cc3C#N |
2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile |
| 16051 | A1H7U | 1 | C29 H41 N3 O6 | InChI=1S/C29H41N3O6/c1-19 -22(17-30-31(19)2)18-38-2 9(34)23-13-9-10-14-32(23) 28(33)26(20-11-7-6-8-12-2 0)21-15-24(35-3)27(37-5)2 5(16-21)36-4/h15-17,20,23 ,26H,6-14,18H2,1-5H3/t23- ,26-/m0/s1; PSPZXGLIXLRMAD-OZXSUGGESA-N |
COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3C CCC[CH]3C(=O)OCc4cnn(C)c4C; COc1cc(cc(OC )c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C( =O)OCc4cnn(C)c4C; Cc1c(cnn1C)COC(=O)[C@@ H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC )C4CCCCC4; Cc1c(cnn1C)COC(=O)C2CCCCN2C(= O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4 |
(1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate |
| 16052 | A1H7V | 0 | C18 H35 F O5 | InChI=1S/C18H35FO5/c1-2-3 -4-5-6-7-8-9-10-11-12-23- 18-15(19)17(22)16(21)14(1 3-20)24-18/h14-18,20-22H, 2-13H2,1H3/t14-,15-,16-,1 7-,18-/m1/s1; WREKVDBUBSBPMM-DUQPFJRNSA-N |
CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O )[CH]1F; CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[ C@@H](O)[C@H](O)[C@H]1F; CCCCCCCCCCCCOC1 C(C(C(C(O1)CO)O)O)F; CCCCCCCCCCCCO[C@H]1 [C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F |
(2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol; N-[1-[(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide |
| 16053 | A1H7W | 4 | C27 H42 N8 O | InChI=1S/C27H42N8O/c1-19( 2)16-24-20(3)30-27(31-21( 24)4)35-13-8-23(9-14-35)3 3(5)25-17-22(18-29-32-25) 26(36)28-10-15-34-11-6-7- 12-34/h17-19,23H,6-16H2,1 -5H3,(H,28,36); BCMAYBORMJZUOR-UHFFFAOYSA-N |
Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(= O)NCCN4CCCC4)C)CC(C)C; CC(C)Cc1c(C)nc(nc 1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCC C4 |
6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-N-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide |
| 16054 | A1H7X CHEMBL5559177 |
3 | C25 H23 N5 O2 | InChI=1S/C25H23N5O2/c1-16 -5-6-17(12-27-19-4-3-9-26 -13-19)10-20(16)24-25(30( 2)15-28-24)18-7-8-21-22(1 1-18)32-14-23(31)29-21/h3 -11,13,15,27H,12,14H2,1-2 H3,(H,29,31); APUAYMXUHLOPLQ-UHFFFAOYSA-N |
Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O) N4)CNc5cccnc5; Cn1cnc(c2cc(CNc3cccnc3)cc c2C)c1c4ccc5NC(=O)COc5c4 |
7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one |
| 16055 | A1H7Y CHEMBL5562663 |
3 | C26 H22 N4 O3 | InChI=1S/C26H22N4O3/c1-16 -8-9-18(26(32)28-19-6-4-3 -5-7-19)12-20(16)24-25(30 (2)15-27-24)17-10-11-21-2 2(13-17)33-14-23(31)29-21 /h3-13,15H,14H2,1-2H3,(H, 28,32)(H,29,31); IRSPYYYZACJWSE-UHFFFAOYSA-N |
Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc 5NC(=O)COc5c4; Cc1ccc(cc1c2c(n(cn2)C)c3c cc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5 |
4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide |
| 16056 | A1H7Z CHEMBL5559507 |
2 | C25 H27 N3 O3 | InChI=1S/C25H27N3O3/c1-16 -6-7-18(14-28-10-4-3-5-11 -28)12-20(16)25-24(17(2)3 1-27-25)19-8-9-21-22(13-1 9)30-15-23(29)26-21/h6-9, 12-13H,3-5,10-11,14-15H2, 1-2H3,(H,26,29); GCVYFXYBQCKHCH-UHFFFAOYSA-N |
Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O) N4)CN5CCCCC5; Cc1onc(c2cc(CN3CCCCC3)ccc2 C)c1c4ccc5NC(=O)COc5c4 |
7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one |
| 16057 | A1H80 | 4 | C62 H85 N11 O7 S | InChI=1S/C62H85N11O7S/c1- 42-57(44(3)80-68-42)48-22 -25-52-51(36-48)66-54(26- 19-45-17-23-50(24-18-45)7 9-35-13-28-69(7)8)72(52)3 4-33-70-29-31-71(32-30-70 )40-56(76)63-27-12-10-9-1 1-14-55(75)67-59(62(4,5)6 )61(78)73-39-49(74)37-53( 73)60(77)64-38-46-15-20-4 7(21-16-46)58-43(2)65-41- 81-58/h15-18,20-25,36,41, 49,53,59,74H,9-14,19,26-3 5,37-40H2,1-8H3,(H,63,76) (H,64,77)(H,67,75); ITTBTKCGUXDYKB-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O) NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8cc c(cc8)OCCCN(C)C; CN(C)CCCOc1ccc(CCc2nc3c c(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC (C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7 C)C(C)(C)C)c8c(C)onc8C)cc1 |
1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide; Meropenem, bound form |
| 16058 | A1H81 | 1 | C36 H51 N7 O4 | InChI=1S/C36H51N7O4/c1-27 -36(28(2)47-39-27)30-10-1 3-33-32(25-30)38-34(14-9- 29-7-11-31(12-8-29)46-23- 6-16-40(3)4)43(33)22-21-4 1-17-19-42(20-18-41)26-35 (44)37-15-24-45-5/h7-8,10 -13,25H,6,9,14-24,26H2,1- 5H3,(H,37,44); ZLYGYWHWWJLPIA-UHFFFAOYSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCOC)CCc5ccc(cc5)OCCCN(C)C; COCC NC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C )cc3)nc4cc(ccc24)c5c(C)onc5C |
2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide |
| 16059 | A1H83 | 1 | C48 H57 N9 O8 | InChI=1S/C48H57N9O8/c1-31 -44(32(2)65-52-31)34-12-1 5-38-37(29-34)50-41(17-11 -33-9-13-35(14-10-33)63-2 7-6-20-53(3)4)56(38)26-25 -54-21-23-55(24-22-54)30- 43(59)49-19-28-64-40-8-5- 7-36-45(40)48(62)57(47(36 )61)39-16-18-42(58)51-46( 39)60/h5,7-10,12-15,29,39 H,6,11,16-28,30H2,1-4H3,( H,49,59)(H,51,58,60)/t39- /m1/s1; XOBMVWOYBYSFGT-LDLOPFEMSA-N |
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4 )CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O )NC7=O)CCc8ccc(cc8)OCCCN(C)C; CN(C)CCCOc 1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)N CCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(= O)c56)c8c(C)onc8C)cc1; CN(C)CCCOc1ccc(CC c2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cc cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c (C)onc8C)cc1; Cc1c(c(on1)C)c2ccc3c(c2)nc (n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N (C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OC CCN(C)C |
N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide |
| 16060 | A1H84 | 1 | C53 H64 N8 O13 | InChI=1S/C53H64N8O13/c1-3 5-49(36(2)74-58-35)38-11- 14-42-41(33-38)56-45(60(4 2)21-20-59-22-27-70-28-23 -59)16-10-37-8-12-39(13-9 -37)72-24-4-7-46(62)54-18 -25-68-29-31-71-32-30-69- 26-19-55-48(64)34-73-44-6 -3-5-40-50(44)53(67)61(52 (40)66)43-15-17-47(63)57- 51(43)65/h3,5-6,8-9,11-14 ,33,43H,4,7,10,15-32,34H2 ,1-2H3,(H,54,62)(H,55,64) (H,57,63,65); NNKVZEVLOMCMBP-UHFFFAOYSA-N |
Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc( OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O )N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2; Cc 1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CC c5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc 6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O |
N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide |
| 16061 | A1H87 | 2 | C14 H30 O7 | InChI=1S/C14H30O7/c1-11(1 7)4-19-9-14(7-15,8-16)10- 20-6-13(3)21-5-12(2)18/h1 1-13,15-18H,4-10H2,1-3H3/ t11-,12-,13-/m0/s1; GYGFRXYZKNFZRH-AVGNSLFASA-N |
CC(COCC(CO)(CO)COCC(C)OCC(C)O)O; C[C@@H] (COCC(CO)(CO)COC[C@H](C)OC[C@H](C)O)O; C [CH](O)COCC(CO)(CO)COC[CH](C)OC[CH](C)O; C[C@H](O)COCC(CO)(CO)COC[C@H](C)OC[C@H] (C)O |
2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]methyl]propane-1,3-diol |
| 16062 | A1H88 CHEMBL1498947 |
2 | C7 H6 N2 O S | InChI=1S/C7H6N2OS/c8-7-9- 5-2-1-4(10)3-6(5)11-7/h1- 3,10H,(H2,8,9); VLNVTNUTGNBNBY-UHFFFAOYSA-N |
Nc1sc2cc(O)ccc2n1; c1cc2c(cc1O)sc(n2)N | 2-amino-1,3-benzothiazol-6-ol; 2-azanyl-1,3-benzothiazol-6-ol; 2-Amino-6-hydroxybenzothiazole |
| 16063 | A1H89 | 8 | C18 H28 F2 N2 O6 S2 | InChI=1S/C18H28F2N2O6S2/c 1-28-16-14(20)17(30(21,26 )27)13(19)15(18(16)29(24, 25)11-7-10-23)22-12-8-5-3 -2-4-6-9-12/h12,22-23H,2- 11H2,1H3,(H2,21,26,27); DHFDRZGKBUTUPS-UHFFFAOYSA-N |
COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2) F)S(=O)(=O)N)F; COc1c(F)c(c(F)c(NC2CCCCC CC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O |
3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide; 3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)benzenesulfonamide |
| 16064 | A1H8A | 1 | C21 H19 F N6 O2 S | InChI=1S/C21H19FN6O2S/c22 -13-7-5-12(6-8-13)9-25-18 (29)17-15-3-1-2-4-16(15)1 9(30)28(17)11-14-10-26-21 (31-14)27-20(23)24/h1-8,1 0,17H,9,11H2,(H,25,29)(H4 ,23,24,26,27)/t17-/m0/s1; NPRBZWLUWCOAHM-KRWDZBQOSA-N |
NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c 4ccccc4C2=O)cn1; c1ccc2c(c1)C(N(C2=O)Cc3 cnc(s3)NC(=N)N)C(=O)NCc4ccc(cc4)F; NC(=N )Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccc cc4C2=O)cn1; [H]/N=C(/N)\Nc1ncc(s1)CN2[C @@H](c3ccccc3C2=O)C(=O)NCc4ccc(cc4)F |
(1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide |
| 16065 | A1H8B CHEMBL5589904 |
1 | C26 H21 F2 N5 O2 | InChI=1S/C26H21F2N5O2/c27 -16-3-1-15(2-4-16)13-32-1 0-9-26(25(32)35)20-6-5-17 (28)11-19(20)24(34)33(26) 14-18-12-22-21(30-18)7-8- 23(29)31-22/h1-8,11-12,30 H,9-10,13-14H2,(H2,29,31) /t26-/m0/s1; TWPCXFCEZJPTDU-SANMLTNESA-N |
Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CC N(Cc6ccc(F)cc6)C5=O)cc2n1; Nc1ccc2[nH]c( CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6 )C5=O)cc2n1; c1cc(ccc1CN2CCC3(C2=O)c4ccc (cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F; c 1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N 3Cc5cc6c([nH]5)ccc(n6)N)F)F |
(3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione |
| 16066 | A1H8C CHEMBL5549980 |
2 | C22 H25 N11 | InChI=1S/C22H25N11/c1-2-3 1(8-7-23)18-6-5-17(9-19(1 8)32-13-25-26-14-32)28-20 -10-21(29-16-3-4-16)33-22 (30-20)15(11-24)12-27-33/ h5-6,9-10,12-14,16,29H,2- 4,7-8,23H2,1H3,(H,28,30); VVIQQTQLDDARAW-UHFFFAOYSA-N |
CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c( cn4)C#N)NC5CC5; CCN(CCN)c1ccc(Nc2cc(NC3C C3)n4ncc(C#N)c4n2)cc1n5cnnc5 |
5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 16067 | A1H8D | 4 | O33 V15 | InChI=1S/33O.15V/q21*-2;1 2*-1;15*+4; DLKKHOPCDYTIQY-UHFFFAOYSA-N |
[O-]=[V+4]123[O-2][V+4]45[O-2]6[V+4]78[O -2]4[V+4]94(=[O-])[O-2]7[V+4]7%10(=[O-]) [O-2]8[V+4]8%11(=[O-])[O-2]7[V+4]7%12(=[ O-])[O-2]8[V+4]8%13(=[O-])[O-2]%11[V+4]6 6(=[O-])[O-2]5[V+4]5(=[O-])([O-2]68)[O-2 ]1[V+4]16(=[O-])[O-2]5[V+4]5([O-2]%13)[O -2]1[V+4]1(=[O-])([O-2]57)[O-2]%12[V+4]5 (=[O-])([O-2]%10)[O-2]9[V+4](=[O-])([O-2 ]42)([O-2]36)[O-2]51; [O-].[O-].[O-].[O- ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O- ].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--] [V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O --]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][ V+4][O--][V+4]67[O--][V+4]([O--][V+4][O- -][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7) [O--]2 |
Polyoxidovanadate complex |
| 16068 | A1H8F | 1 | C18 H24 Cl N3 O | InChI=1S/C18H24ClN3O/c1-2 -4-18(23)20-8-3-9-22-10-7 -14-15-11-13(19)5-6-16(15 )21-17(14)12-22/h5-6,11,2 1H,2-4,7-10,12H2,1H3,(H,2 0,23); AUJJZIKBHNXABX-UHFFFAOYSA-N |
CCCC(=O)NCCCN1CCc2c3cc(ccc3[nH]c2C1)Cl; CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23 |
N-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide |
| 16069 | A1H8G | 4 | C30 H36 N4 O5 | InChI=1S/C30H36N4O5/c1-6- 39-29(36)25-27(38-5)32-26 -24(17-12-18-33(26)28(25) 35)34(20(4)21-13-8-7-9-14 -21)30(37)31-23-16-11-10- 15-22(23)19(2)3/h7-11,13- 16,19-20,24H,6,12,17-18H2 ,1-5H3,(H,31,37); MLCVKHFILIDRCO-UHFFFAOYSA-N |
CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH ](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(= O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c 3ccccc3)C(=O)Nc4ccccc4C(C)C)OC; CCOC(=O) C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C) c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(=O)C1 =C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)N c4ccccc4C(C)C)OC |
ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate |
| 16070 | A1H8H | 8 | C10 H9 F2 N3 O | InChI=1S/C10H9F2N3O/c11-7 -1-2-8(9(12)3-7)10(16)4-1 5-6-13-5-14-15/h1-3,5H,4, 6H2,(H,13,14); UWNAFSDCDMGFTR-UHFFFAOYSA-N |
Fc1ccc(C(=O)CN2CNC=N2)c(F)c1; c1cc(c(cc1 F)F)C(=O)CN2CNC=N2 |
1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone |
| 16071 | A1H8I | 1 | C23 H15 F6 N3 O3 | InChI=1S/C23H15F6N3O3/c1- 23(28,29)10-35-12-6-4-5-1 1(9-12)14-16(24)18(26)20( 19(27)17(14)25)30-21(33)1 5-13-7-2-3-8-32(13)31-22( 15)34/h2-9H,10H2,1H3,(H,3 0,33)(H,31,34); VMNSFPULVHCEOI-UHFFFAOYSA-N |
CC(F)(F)COc1cccc(c1)c2c(F)c(F)c(NC(=O)c3 c(O)nn4ccccc34)c(F)c2F; CC(COc1cccc(c1)c 2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)F)F) (F)F |
N-[4-[3-[2,2-bis(fluoranyl)propoxy]phenyl]-2,3,5,6-tetrakis(fluoranyl)phenyl]-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide; N-(3'-(2,2-difluoropropoxy)-2,3,5,6-tetrafluoro-[1,1'-biphenyl]-4-yl)-2-hydroxypyrazolo[1,5-a]pyridine-3-carboxamide |
| 16072 | A1H8J | 1 | C20 H24 F3 N3 | InChI=1S/C20H24F3N3/c1-25 -10-12-26(13-11-25)15-17- 4-8-19(9-5-17)24-14-16-2- 6-18(7-3-16)20(21,22)23/h 2-9,24H,10-15H2,1H3; UWUHFJDBLCVQMN-UHFFFAOYSA-N |
CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)C(F)(F )F; CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F )F)cc2 |
4-[(4-methylpiperazin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline |
| 16073 | A1H8K | 6 | C13 H18 F13 N O4 P | InChI=1S/C13H17F13NO4P/c1 -27(2,3)5-7-31-32(28,29)3 0-6-4-8(14,15)9(16,17)10( 18,19)11(20,21)12(22,23)1 3(24,25)26/h4-7H2,1-3H3/p +1; PNELEOXACJRMOZ-UHFFFAOYSA-O |
C[N+](C)(C)CCO[P](O)(=O)OCCC(F)(F)C(F)(F )C(F)(F)C(F)(F)C(F)(F)C(F)(F)F; C[N+](C) (C)CCOP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F )(F)F)(F)F)(F)F)(F)F |
fluorinated fos-choline-8; trimethyl-[2-[oxidanyl-[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecakis(fluoranyl)octoxy]phosphoryl]oxyethyl]azanium |
| 16074 | A1H8M | 294 | C41 H84 N2 O6 P | InChI=1S/C41H83N2O6P/c1-6 -8-10-12-14-16-18-20-21-2 3-25-27-29-31-33-35-41(45 )42-39(38-49-50(46,47)48- 37-36-43(3,4)5)40(44)34-3 2-30-28-26-24-22-19-17-15 -13-11-9-7-2/h32,34,39-40 ,44H,6-31,33,35-38H2,1-5H 3,(H-,42,45,46,47)/p+1/b3 4-32+/t39-,40+/m0/s1; LKQLRGMMMAHREN-YJFXYUILSA-O |
CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N +](C)(C)C)C(C=CCCCCCCCCCCCCC)O; CCCCCCCC CCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+ ](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC; CCC CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC [N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O )OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC |
Sphingomyelin C18; trimethyl-[2-[[(E,2S,3R)-2-(octadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium |
| 16075 | A1H8N | 1 | C54 H63 N13 O18 P2 | InChI=1S/C54H63N13O18P2/c 1-28-17-36-37(18-29(28)2) 67(42(71)12-9-30-7-10-34( 11-8-30)61-41-19-32(13-15 -56-41)51(75)57-20-35(68) 22-64-16-14-31-5-3-4-6-33 (31)21-64)44-50(62-54(77) 63-52(44)76)65(36)23-38(6 9)45(72)39(70)24-82-86(78 ,79)85-87(80,81)83-25-40- 46(73)47(74)53(84-40)66-2 7-60-43-48(55)58-26-59-49 (43)66/h3-8,10-11,13,15,1 7-19,26-27,35,38-40,45-47 ,53,68-70,72-74H,9,12,14, 16,20-25H2,1-2H3,(H,56,61 )(H,57,75)(H,78,79)(H,80, 81)(H2,55,58,59)(H2,62,63 ,76,77)/t35-,38+,39-,40-, 45-,46-,47-,53-/m0/s1; XWHWYVHMOOWMKZ-MBYMQWEBSA-N |
Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(= O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O) n4cnc5c(N)ncnc45)C6=C(N(C(=O)CCc7ccc(Nc8 cc(ccn8)C(=O)NC[CH](O)CN9CCc%10ccccc%10C 9)cc7)c2cc1C)C(=O)NC(=O)N6; Cc1cc2c(cc1C )N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4 C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O) NC3=O)C(=O)CCc7ccc(cc7)Nc8cc(ccn8)C(=O)N CC(CN9CCc1ccccc1C9)O; Cc1cc2c(cc1C)N(C3= C(N2C[C@H]([C@@H]([C@H](COP(=O)(O)OP(=O) (O)OC[C@H]4[C@@H]([C@@H]([C@H](O4)n5cnc6 c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7 ccc(cc7)Nc8cc(ccn8)C(=O)NC[C@@H](CN9CCc1 ccccc1C9)O; Cc1cc2N(C[C@@H](O)[C@H](O)[C @@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O [C@@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45 )C6=C(N(C(=O)CCc7ccc(Nc8cc(ccn8)C(=O)NC[ C@H](O)CN9CCc%10ccccc%10C9)cc7)c2cc1C)C( =O)NC(=O)N6 |
[[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R})-5-[5-[3-[4-[[4-[[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]carbamoyl]pyridin-2-yl]amino]phenyl]propanoyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a}~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
| 16076 | A1H8P | 3 | C6 H4 Br N3 | InChI=1S/C6H4BrN3/c7-4-1- 2-8-6-5(4)9-3-10-6/h1-3H, (H,8,9,10); DEFSPWZHYXXHLB-UHFFFAOYSA-N |
c1cnc2c(c1Br)nc[nH]2; Brc1ccnc2[nH]cnc12 | 7-bromanyl-3~{H}-imidazo[4,5-b]pyridine |
| 16077 | A1H8Q CHEMBL4930730 |
1 | C8 H9 N5 O S | InChI=1S/C8H9N5OS/c1-2-13 -11-8(10-12-13)9-7(14)6-4 -3-5-15-6/h3-5H,2H2,1H3,( H,9,11,14); ZYKKUUSFFJTRPG-UHFFFAOYSA-N |
CCn1nc(nn1)NC(=O)c2cccs2; CCn1nnc(NC(=O) c2sccc2)n1 |
~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide |
| 16078 | A1H8R | 1 | C8 H10 B N O2 | InChI=1S/C8H11BNO2/c10-5- 8-6-3-1-2-4-7(6)9(11)12-8 /h1-4,8-9,11H,5,10H2/q-1/ t8-,9-/m1/s1; WISNUDPFMDYYOI-RKDXNWHRSA-N |
[B-]1(c2ccccc2C(O1)CN)O; [B-]1(c2ccccc2[ C@H](O1)CN)O; NC[CH]1O[B-](O)c2ccccc12; NC[C@H]1O[B-](O)c2ccccc12 |
[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methanamine |
| 16079 | A1H8S | 1 | C12 H17 B N2 O4 S | InChI=1S/C12H17BN2O4S/c16 -13-11-6-2-1-5-10(11)12(1 9-13)9-14-20(17,18)15-7-3 -4-8-15/h1-2,5-6,12,14,16 H,3-4,7-9H2/t12-/m1/s1; DWQJFZHIQFZSLW-GFCCVEGCSA-N |
B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)O; OB 1O[C@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13; OB1O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13; B1(c2ccccc2[C@H](O1)CNS(=O)(=O)N3CCCC3) O |
~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
| 16080 | A1H8T | 1 | C16 H14 N O5 P S | InChI=1S/C16H14NO5PS/c18- 12-7-3-2-6-11(12)16(23(20 ,21)22)17-15(19)14-9-10-5 -1-4-8-13(10)24-14/h1-9,1 6,18H,(H,17,19)(H2,20,21, 22)/t16-/m1/s1; SRTGADYCBXYINQ-MRXNPFEDSA-N |
c1ccc2c(c1)cc(s2)C(=O)N[C@@H](c3ccccc3O) P(=O)(O)O; Oc1ccccc1[C@H](NC(=O)c2sc3ccc cc3c2)[P](O)(O)=O; Oc1ccccc1[CH](NC(=O)c 2sc3ccccc3c2)[P](O)(O)=O; c1ccc2c(c1)cc( s2)C(=O)NC(c3ccccc3O)P(=O)(O)O |
[(R)-(1-benzothiophen-2-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid; ((Benzo[b]thiophene-2-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid |
| 16081 | A1H8U | 2 | C13 H14 N O5 P S | InChI=1S/C13H14NO5PS/c15- 11-4-2-1-3-10(11)13(20(17 ,18)19)14-12(16)7-9-5-6-2 1-8-9/h1-6,8,13,15H,7H2,( H,14,16)(H2,17,18,19)/t13 -/m0/s1; MGEYOJAOHCRYME-ZDUSSCGKSA-N |
c1ccc(c(c1)C(NC(=O)Cc2ccsc2)P(=O)(O)O)O; Oc1ccccc1[CH](NC(=O)Cc2cscc2)[P](O)(O)= O; c1ccc(c(c1)[C@H](NC(=O)Cc2ccsc2)P(=O) (O)O)O; Oc1ccccc1[C@@H](NC(=O)Cc2cscc2)[ P](O)(O)=O |
[(~{R})-(2-hydroxyphenyl)-(2-thiophen-3-ylethanoylamino)methyl]phosphonic acid |
| 16082 | A1H8V | 2 | C16 H18 N O5 P S | InChI=1S/C16H18NO5PS/c18- 13-8-4-3-7-12(13)16(23(20 ,21)22)17-15(19)14-11-6-2 -1-5-10(11)9-24-14/h3-4,7 -9,16,18H,1-2,5-6H2,(H,17 ,19)(H2,20,21,22)/t16-/m1 /s1; GVRVEIKDVOURDB-MRXNPFEDSA-N |
c1ccc(c(c1)[C@H](NC(=O)c2c3c(cs2)CCCC3)P (=O)(O)O)O; Oc1ccccc1[C@H](NC(=O)c2scc3C CCCc23)[P](O)(O)=O; Oc1ccccc1[CH](NC(=O) c2scc3CCCCc23)[P](O)(O)=O; c1ccc(c(c1)C( NC(=O)c2c3c(cs2)CCCC3)P(=O)(O)O)O |
[(~{R})-(2-hydroxyphenyl)-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonylamino)methyl]phosphonic acid |
| 16083 | A1H8W | 1 | C16 H14 N O5 P S | InChI=1S/C16H14NO5PS/c18- 13-7-3-1-6-11(13)16(23(20 ,21)22)17-15(19)12-9-24-1 4-8-4-2-5-10(12)14/h1-9,1 6,18H,(H,17,19)(H2,20,21, 22)/t16-/m1/s1; AIGFEXSDJRIIRW-MRXNPFEDSA-N |
Oc1ccccc1[CH](NC(=O)c2csc3ccccc23)[P](O) (O)=O; c1ccc2c(c1)c(cs2)C(=O)NC(c3ccccc3 O)P(=O)(O)O; c1ccc2c(c1)c(cs2)C(=O)N[C@@ H](c3ccccc3O)P(=O)(O)O; Oc1ccccc1[C@H](N C(=O)c2csc3ccccc23)[P](O)(O)=O |
[(R)-(1-benzothiophen-3-ylcarbonylamino)-(2-hydroxyphenyl)methyl]phosphonic acid; ((Benzo[b]thiophene-3-carboxamido)(2-hydroxyphenyl)methyl)phosphonic acid |
| 16084 | A1H8X | 2 | C26 H28 F N3 O5 S | InChI=1S/C26H28FN3O5S/c1- 26(2,17-31)30-36(34,35)22 -14-12-21(13-15-22)28-25( 33)23(16-18-6-4-3-5-7-18) 29-24(32)19-8-10-20(27)11 -9-19/h3-15,23,30-31H,16- 17H2,1-2H3,(H,28,33)(H,29 ,32); FEWSFPBWIPYPHW-UHFFFAOYSA-N |
CC(C)(CO)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2 ccccc2)NC(=O)c3ccc(cc3)F; CC(C)(CO)N[S]( =O)(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O) c3ccc(F)cc3)cc1; CC(C)(CO)NS(=O)(=O)c1cc c(cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc( cc3)F; CC(C)(CO)N[S](=O)(=O)c1ccc(NC(=O) [C@H](Cc2ccccc2)NC(=O)c3ccc(F)cc3)cc1 |
4-fluoranyl-~{N}-[(2~{S})-1-[[4-[(2-methyl-1-oxidanyl-propan-2-yl)sulfamoyl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide; NK036 USP30 inhibitor |
| 16085 | A1H8Y | 2 | C30 H43 N3 O5 | InChI=1S/C30H43N3O5/c1-29 -14-20-16-30(18-29,17-21( 15-29)24-13-26(37-3)25(36 -2)12-23(20)24)32-28(35)3 1-22-4-8-33(9-5-22)27(34) 19-6-10-38-11-7-19/h12-13 ,19-22H,4-11,14-18H2,1-3H 3,(H2,31,32,35)/t20-,21+, 29-,30-; VLPVTKWHYLFBTG-AMIQKGEKSA-N |
CC12C[C@@H]3CC(C1)(C[C@H](C2)c4c3cc(c(c4 )OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6; C C12CC3CC(C1)(CC(C2)c4c3cc(c(c4)OC)OC)NC( =O)NC5CCN(CC5)C(=O)C6CCOCC6; COc1cc2[CH] 3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5) C(=O)C6CCOCC6)c2cc1OC; COc1cc2[C@H]3CC4( C)C[C@H](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O )C6CCOCC6)c2cc1OC |
1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea |
| 16086 | A1H90 | 2 | C22 H26 Cl2 N4 O3 | InChI=1S/C22H26Cl2N4O3/c1 -5-28(6-2)7-8-31-21-11-17 -14(9-20(21)30-4)22(26-13 -25-17)27-18-12-19(29-3)1 6(24)10-15(18)23/h9-13H,5 -8H2,1-4H3,(H,25,26,27); YEUBZDYIRNCXGP-UHFFFAOYSA-N |
CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc 3Cl)Cl)OC; CCN(CC)CCOc1cc2ncnc(Nc3cc(OC) c(Cl)cc3Cl)c2cc1OC |
N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine |
| 16087 | A1H91 | 4 | C21 H35 F2 N3 O6 S2 | InChI=1S/C21H35F2N3O6S2/c 22-16-18(25-11-6-7-12-27) 21(33(29,30)14-8-13-28)19 (17(23)20(16)34(24,31)32) 26-15-9-4-2-1-3-5-10-15/h 15,25-28H,1-14H2,(H2,24,3 1,32); DACKPNNKPOPNSA-UHFFFAOYSA-N |
C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N CCCCO)F)S(=O)(=O)N)F; N[S](=O)(=O)c1c(F) c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O) CCCO |
3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-[(~{E})-3-oxidanylprop-1-enyl]sulfonyl-benzenesulfonamide |
| 16088 | A1H92 | 8 | C19 H30 F2 N2 O6 S2 | InChI=1S/C19H30F2N2O6S2/c 1-2-29-17-15(21)18(31(22, 27)28)14(20)16(19(17)30(2 5,26)12-8-11-24)23-13-9-6 -4-3-5-7-10-13/h13,23-24H ,2-12H2,1H3,(H2,22,27,28); HVTLSUDQRPQLKK-UHFFFAOYSA-N |
CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2 )F)S(=O)(=O)N)F; CCOc1c(F)c(c(F)c(NC2CCC CCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O |
3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide |
| 16089 | A1H93 | 4 | C19 H16 F2 N6 O2 | InChI=1S/C19H16F2N6O2/c1- 29-16-5-12(20)15(4-13(16) 21)27-8-14(24-25-27)19(28 )18-17(10-2-3-10)23-7-11- 6-22-9-26(11)18/h4-10,19, 28H,2-3H2,1H3/t19-/m0/s1; FQZYKWGHIWGNGJ-IBGZPJMESA-N |
COc1cc(c(cc1F)n2cc(nn2)[C@@H](c3c(ncc4n3 cnc4)C5CC5)O)F; COc1cc(F)c(cc1F)n2cc(nn2 )[CH](O)c3n4cncc4cnc3C5CC5; COc1cc(c(cc1 F)n2cc(nn2)C(c3c(ncc4n3cnc4)C5CC5)O)F; C Oc1cc(F)c(cc1F)n2cc(nn2)[C@H](O)c3n4cncc 4cnc3C5CC5 |
(R)-[1-[2,5-bis(fluoranyl)-4-methoxy-phenyl]-1,2,3-triazol-4-yl]-(6-cyclopropylimidazo[1,5-a]pyrazin-5-yl)methanol |
| 16090 | A1H95 | 1 | C11 H17 N3 | InChI=1S/C11H17N3/c1-9-4- 3-5-11(13-9)14-7-6-12-10( 2)8-14/h3-5,10,12H,6-8H2, 1-2H3/t10-/m1/s1; YCMYTWGABUXSEI-SNVBAGLBSA-N |
Cc1cccc(n1)N2CCNC(C2)C; C[CH]1CN(CCN1)c2 cccc(C)n2; C[C@@H]1CN(CCN1)c2cccc(C)n2; Cc1cccc(n1)N2CCN[C@@H](C2)C |
(3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine |
| 16091 | A1H96 | 0 | C10 H21 N3 O2 S | InChI=1S/C10H21N3O2S/c1-7 (2)13-10(16)12-6-4-3-5-8( 11)9(14)15/h7-8H,3-6,11H2 ,1-2H3,(H,14,15)(H2,12,13 ,16)/t8-/m0/s1; MVQDIFPSLIEJPZ-QMMMGPOBSA-N |
CC(C)NC(=S)NCCCC[C@@H](C(=O)O)N; CC(C)NC (=S)NCCCC[CH](N)C(O)=O; CC(C)NC(=S)NCCCC [C@H](N)C(O)=O; CC(C)NC(=S)NCCCCC(C(=O)O )N |
(2~{S})-2-azanyl-6-(propan-2-ylcarbamothioylamino)hexanoic acid |
| 16092 | A1H97 | 4 | C11 H15 N3 O | InChI=1S/C11H15N3O/c1-5-1 4(10-7-12-3-4-13-10)8-11( 1)2-6-15-9-11/h3-4,7H,1-2 ,5-6,8-9H2/t11-/m1/s1; ITTBXBSSJHVWJS-LLVKDONJSA-N |
c1cnc(cn1)N2CC[C@]3(C2)CCOC3; c1cnc(cn1) N2CCC3(C2)CCOC3; C1C[C@@]2(CCN(C2)c3cncc n3)CO1; C1C[C]2(CCN(C2)c3cnccn3)CO1 |
(5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane |
| 16093 | A1H98 | 2 | C19 H27 N5 O3 | InChI=1S/C19H27N5O3/c1-5- 14-17(13(4)25)12(3)20-18( 14)19(26)24-9-7-23(8-10-2 4)11-15-21-16(6-2)27-22-1 5/h20H,5-11H2,1-4H3; AFYXSOFFFMWOFB-UHFFFAOYSA-N |
CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C) =O)c3CC)n1; CCc1c(c([nH]c1C(=O)N2CCN(CC2 )Cc3nc(on3)CC)C)C(=O)C |
1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone |
| 16094 | A1H99 | 3 | C18 H25 N5 O3 | InChI=1S/C18H25N5O3/c1-10 -16(12(3)25)11(2)19-17(10 )18(26)20-14-6-4-5-7-15(1 4)23-8-13(9-24)21-22-23/h 8,14-15,19,24H,4-7,9H2,1- 3H3,(H,20,26)/t14-,15+/m0 /s1; TYCFYSXFDXDPGP-LSDHHAIUSA-N |
CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCC[C@H]2 n3cc(CO)nn3)c1C; CC(=O)c1c(C)[nH]c(C(=O) N[CH]2CCCC[CH]2n3cc(CO)nn3)c1C; Cc1c(c([ nH]c1C(=O)NC2CCCCC2n3cc(nn3)CO)C)C(=O)C; Cc1c(c([nH]c1C(=O)N[C@H]2CCCC[C@H]2n3cc (nn3)CO)C)C(=O)C |
4-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide |
| 16095 | A1H9A | 6 | C22 H35 F2 N3 O5 S2 | InChI=1S/C22H35F2N3O5S2/c 23-17-19(26-16-10-5-2-1-3 -6-11-16)22(33(29,30)15-9 -14-28)20(27-12-7-4-8-13- 27)18(24)21(17)34(25,31)3 2/h16,26,28H,1-15H2,(H2,2 5,31,32); PFINWKJGMUVGPP-UHFFFAOYSA-N |
N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CC CCC3)c1F)[S](=O)(=O)CCCO; C1CCCC(CCC1)Nc 2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O )(=O)N)F |
3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide; 3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-benzenesulfonamide |
| 16096 | A1H9B | 1 | C32 H26 N2 O7 S | InChI=1S/C32H26N2O7S/c1-4 1-22-11-13-23(14-12-22)42 (39,40)34-16-15-19-9-10-2 0(17-21(19)18-34)29(32(37 )38)33-31(36)27-8-4-7-26- 28(27)24-5-2-3-6-25(24)30 (26)35/h2-14,17,29H,15-16 ,18H2,1H3,(H,33,36)(H,37, 38)/t29-/m1/s1; WNEVPMDWAMPEDV-GDLZYMKVSA-N |
COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[ C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O) =O; COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2 )[C@H](C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5 =O; COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3 C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C( O)=O; COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3 C2)C(C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O |
(R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate; (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
| 16097 | A1H9C | 1 | C30 H24 N2 O7 S | InChI=1S/C30H24N2O7S/c1-3 9-20-12-14-21(15-13-20)40 (37,38)31-17-18-6-4-7-19( 16-18)27(30(35)36)32-29(3 4)25-11-5-10-24-26(25)22- 8-2-3-9-23(22)28(24)33/h2 -16,27,31H,17H2,1H3,(H,32 ,34)(H,35,36)/t27-/m1/s1; CLEMPUBHWYERSF-HHHXNRCGSA-N |
COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[CH]( NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O; CO c1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[C@@H]( NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O; CO c1ccc(cc1)S(=O)(=O)NCc2cccc(c2)C(C(=O)O) NC(=O)c3cccc4c3-c5ccccc5C4=O; COc1ccc(cc 1)S(=O)(=O)NCc2cccc(c2)[C@H](C(=O)O)NC(= O)c3cccc4c3-c5ccccc5C4=O |
(R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate; (2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid |
| 16098 | A1H9D | 2 | C23 H34 N6 O7 | InChI=1S/C23H34N6O7/c1-23 (2,3)36-22(35)28-18-21(34 )29(9-8-25-18)15(10-12-4- 5-12)20(33)27-14(16(30)17 (24)31)11-13-6-7-26-19(13 )32/h8-9,12-16,30H,4-7,10 -11H2,1-3H3,(H2,24,31)(H, 26,32)(H,27,33)(H,25,28,3 5)/t13-,14?,15-,16+/m0/s1; SNPLFEOZVQERMH-HNSVSWJLSA-N |
CC(C)(C)OC(=O)NC1=NC=CN(C1=O)C(CC2CC2)C( =O)NC(CC3CCNC3=O)C(C(=O)N)O; CC(C)(C)OC( =O)NC1=NC=CN([C@@H](CC2CC2)C(=O)N[C@@H]( C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O; CC (C)(C)OC(=O)NC1=NC=CN([CH](CC2CC2)C(=O)N [CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O; C C(C)(C)OC(=O)NC1=NC=CN(C1=O)[C@@H](CC2CC 2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(= O)N)O |
~{tert}-butyl ~{N}-[4-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-yl]carbamate |
| 16099 | A1H9E | 2 | C24 H34 F N5 O7 | InChI=1S/C24H34FN5O7/c1-2 4(2,3)37-23(36)29-16-10-1 4(25)11-30(22(16)35)17(8- 12-4-5-12)21(34)28-15(18( 31)19(26)32)9-13-6-7-27-2 0(13)33/h10-13,15,17-18,3 1H,4-9H2,1-3H3,(H2,26,32) (H,27,33)(H,28,34)(H,29,3 6)/t13-,15+,17-,18-/m0/s1; VPOIUZYOJSCRKL-DHXZDTOLSA-N |
CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2 CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@@H](C (=O)N)O)F; CC(C)(C)OC(=O)NC1=CC(=CN(C1=O )C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O) F; CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC 2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C( N)=O)C1=O)F; CC(C)(C)OC(=O)NC1=CC(=CN([C H](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]( O)C(N)=O)C1=O)F |
~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate |
| 16100 | A1H9F CHEMBL5596104 |
1 | C37 H52 F N5 O5 S2 | InChI=1S/C37H52FN5O5S2/c1 -24-31(49-23-40-24)28-10- 8-25(9-11-28)19-39-33(45) 30-18-29(44)21-43(30)34(4 6)32(41-35(47)37(38)12-13 -37)36(2,3)50-22-27-6-4-2 6(5-7-27)20-42-14-16-48-1 7-15-42/h8-11,23,26-27,29 -30,32,44H,4-7,12-22H2,1- 3H3,(H,39,45)(H,41,47)/t2 6-,27-,29-,30+,32-/m1/s1; CLXVPFKDBLSVPK-YBLDIBISSA-N |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(= O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc 2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(C C4)CN5CCOCC5)NC(=O)C6(CC6)F)O; Cc1ncsc1c 2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@ @H](NC(=O)C4(F)CC4)C(C)(C)SC[C@@H]5CC[C@ H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc 2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C )(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F )O |
(2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 16101 | A1H9H | 4 | C64 H91 N11 O7 S | InChI=1S/C64H91N11O7S/c1- 44-59(46(3)82-70-44)50-24 -27-54-53(38-50)68-56(28- 21-47-19-25-52(26-20-47)8 1-37-15-30-71(7)8)74(54)3 6-35-72-31-33-73(34-32-72 )42-58(78)65-29-14-12-10- 9-11-13-16-57(77)69-61(64 (4,5)6)63(80)75-41-51(76) 39-55(75)62(79)66-40-48-1 7-22-49(23-18-48)60-45(2) 67-43-83-60/h17-20,22-27, 38,43,45,51,55,61,76,83H, 9-16,21,28-37,39-42H2,1-8 H3,(H,65,78)(H,66,79)(H,6 9,77)/t45?,51-,55+,61-/m1 /s1; SLAFFBHMXMQEFJ-RVARQPPYSA-N |
CC1N=C[SH]=C1c2ccc(CNC(=O)[CH]3C[CH](O)C N3C(=O)[CH](NC(=O)CCCCCCCCNC(=O)CN4CCN(C C4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc 57)c8c(C)onc8C)C(C)(C)C)cc2; Cc1c(c(on1) C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCC CCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(c c6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCC CN(C)C; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN 4CCN(CC4)CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O )N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)C7=SC =NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C; CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H] (O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN 4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7 cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2 |
(2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| 16102 | A1H9I CHEMBL4303280 |
8 | C5 H13 F N O | InChI=1S/C5H13FNO/c1-7(2, 5-6)3-4-8/h8H,3-5H2,1-2H3 /q+1; PBVFROWIWWGIFK-UHFFFAOYSA-N |
C[N+](C)(CCO)CF; C[N+](C)(CF)CCO | fluoromethylcholine; N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium |
| 16103 | A1H9K | 8 | C7 H16 N O | InChI=1S/C7H16NO/c1-8(2,5 -6-9)7-3-4-7/h7,9H,3-6H2, 1-2H3/q+1; BVCAJCAPSNWOCO-UHFFFAOYSA-N |
C[N+](C)(CCO)C1CC1 | cyclopropylcholine; cyclopropyl-(2-hydroxyethyl)-dimethyl-azanium; N-(2-hydroxyethyl)-N,N-dimethylcyclopropanaminium |
| 16104 | A1H9L | 8 | C5 H12 F2 N | InChI=1S/C5H12F2N/c1-8(2, 5-7)4-3-6/h3-5H2,1-2H3/q+ 1; YOGYDOVCYPFAGS-UHFFFAOYSA-N |
C[N+](C)(CCF)CF; C[N+](C)(CF)CCF | difluorocholine; 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE; 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE; 2-deoxy-2-fluoro-beta-D-mannosyl fluoride; 2-deoxy-2-fluoro-D-mannosyl fluoride; 2-deoxy-2-fluoro-mannosyl fluoride |
| 16105 | A1H9M | 2 | C16 H15 N3 O | InChI=1S/C16H15N3O/c1-2-1 6(20)18-14-6-3-11(4-7-14) 12-5-8-15-13(9-12)10-17-1 9-15/h3-10H,2H2,1H3,(H,17 ,19)(H,18,20); RLWMPXUGNDBLGJ-UHFFFAOYSA-N |
CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2; CCC( =O)Nc1ccc(cc1)c2ccc3c(c2)cn[nH]3 |
N-[4-(1H-indazol-5-yl)phenyl]propanamide; N-[4-(1H-indazol-5-yl)phenyl]prop-2-enamide (covalently bound) |
| 16106 | A1H9N CHEMBL4551160 |
2 | C25 H31 N5 O2 | InChI=1S/C25H31N5O2/c1-16 -15-32-23(19-6-7-24(26)28 -12-19)14-30(16)13-20-10- 17(20)8-9-27-25(31)22-11- 18-4-2-3-5-21(18)29-22/h2 -7,11-12,16-17,20,23,29H, 8-10,13-15H2,1H3,(H2,26,2 8)(H,27,31)/t16-,17-,20+, 23+/m0/s1; JQBHQHNVJCDNEL-SLHLXQHXSA-N |
CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3 )c5ccc(nc5)N; C[C@H]1CO[C@H](CN1C[C@H]2C [C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc 5)N; C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O )c3[nH]c4ccccc4c3)c5ccc(N)nc5; C[C@H]1CO [C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4 ccccc4c3)c5ccc(N)nc5 |
N-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide |
| 16107 | A1H9O | 6 | C26 H29 Fe N7 O7 S | InChI=1S/C26H33N7O7S.Fe/c 1-25(2)21(35)29-18-11-8-1 6(20(34)28-13-12-15-6-9-1 7(10-7-15)41(27,39)40)14- 19(18)30-22(36)26(3,4)32- 24(38)33(5)23(37)31-25;/h 6-11,14H,12-13H2,1-5H3,(H 7,27,28,29,30,31,32,34,35 ,36,37,38,39,40);/q;+4/p- 4; FCEFGHWAAWIBFW-UHFFFAOYSA-J |
CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O) C(C)(C)N(C1=O)[Fe@]235)C(=O)NCCc6ccc(cc6 )[S](N)(=O)=O; CN1C(=O)N2C(C)(C)C(=O)N3c 4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe]235)C(= O)NCCc6ccc(cc6)[S](N)(=O)=O; CC1(C(=O)N2 c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O) (C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C |
4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron |
| 16108 | A1H9P | 1 | C27 H42 O4 | InChI=1S/C27H42O4/c1-17(8 -6-14-26(3,4)31)21-12-13- 22-19(9-7-15-27(21,22)5)1 0-11-20-18(2)23(28)16-24( 29)25(20)30/h6,10-11,14,1 7,21-25,28-31H,2,7-9,12-1 3,15-16H2,1,3-5H3/b14-6+, 19-10+,20-11+/t17-,21-,22 +,23+,24+,25+,27-/m1/s1; XJSWZYAFAWQLMY-QGBWYHTPSA-N |
CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C( CC(C3=C)O)O)O)C; C[C@H](C/C=C/C(C)(C)O)[ C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@ @H]([C@H](C[C@@H](C3=C)O)O)O)C; C[CH](CC =CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C 3[CH](O)[CH](O)C[CH](O)C3=C; C[C@H](C/C= C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)= C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C |
1,4a,25-trihydroxyvitamin D3; (1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
| 16109 | A1H9Q | 1 | C20 H27 N3 O | InChI=1S/C20H27N3O/c1-22- 11-13-23(14-12-22)16-18-3 -7-19(8-4-18)21-15-17-5-9 -20(24-2)10-6-17/h3-10,21 H,11-16H2,1-2H3; YSXAQEWWCSLFQO-UHFFFAOYSA-N |
COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1; CN 1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)OC |
~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline |
| 16110 | A1H9R | 1 | C11 H17 N3 O | InChI=1S/C11H17N3O/c1-8-1 0(7-14(2)13-8)11(15)12-6- 9-4-3-5-9/h7,9H,3-6H2,1-2 H3,(H,12,15); LNNVYJLFRUGBHR-UHFFFAOYSA-N |
Cc1c(cn(n1)C)C(=O)NCC2CCC2; Cn1cc(C(=O)N CC2CCC2)c(C)n1 |
~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide |
| 16111 | A1H9S CHEMBL1576416 |
1 | C12 H13 N3 O2 | InChI=1S/C12H13N3O2/c16-1 1-10(8-14-12(17)15-11)13- 7-6-9-4-2-1-3-5-9/h1-5,8, 13H,6-7H2,(H2,14,15,16,17 ); YTAWLGVMCALKQG-UHFFFAOYSA-N |
O=C1NC=C(NCCc2ccccc2)C(=O)N1; c1ccc(cc1) CCNC2=CNC(=O)NC2=O |
5-(2-phenylethylamino)-1H-pyrimidine-2,4-dione |
| 16112 | A1H9T CHEMBL1213605 |
2 | C9 H6 F N3 O S | InChI=1S/C9H6FN3OS/c10-7- 4-2-1-3-6(7)8(14)12-9-13- 11-5-15-9/h1-5H,(H,12,13, 14); PVIJYXUXYUQGKX-UHFFFAOYSA-N |
c1ccc(c(c1)C(=O)Nc2nncs2)F; Fc1ccccc1C(= O)Nc2scnn2 |
2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide; 2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide |
| 16113 | A1H9U | 3 | C10 H14 N2 O | InChI=1S/C10H14N2O/c1-3-1 0(13)12-9-6-4-5-8(11)7(9) 2/h4-6H,3,11H2,1-2H3,(H,1 2,13); XFEFCFAFNZDPDF-UHFFFAOYSA-N |
CCC(=O)Nc1cccc(c1C)N; CCC(=O)Nc1cccc(N)c 1C |
~{N}-(3-azanyl-2-methyl-phenyl)propanamide; N-(3-amino-2-methylphenyl)propanamide |
| 16114 | A1H9V | 5 | C5 H9 N3 O2 S | InChI=1S/C5H9N3O2S/c1-8(2 )11(9,10)5-3-6-7-4-5/h3-4 H,1-2H3,(H,6,7); HEIPZBCMZXCIPT-UHFFFAOYSA-N |
CN(C)[S](=O)(=O)c1c[nH]nc1; CN(C)S(=O)(= O)c1c[nH]nc1 |
~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide; N,N-dimethyl-1H-pyrazole-4-sulfonamide |
| 16115 | A1H9W | 1 | C7 H15 N O2 | InChI=1S/C7H15NO2/c1-8-7( 6-9)2-4-10-5-3-7/h8-9H,2- 6H2,1H3; YLEIOMUTHKGVET-UHFFFAOYSA-N |
CNC1(CCOCC1)CO; CNC1(CO)CCOCC1 | [4-(methylamino)oxan-4-yl]methanol |
| 16116 | A1H9X CHEMBL1871428 |
1 | C11 H11 N3 O2 | InChI=1S/C11H11N3O2/c15-1 0-9(7-13-11(16)14-10)12-6 -8-4-2-1-3-5-8/h1-5,7,12H ,6H2,(H2,13,14,15,16); PBRBBWKUUQNONR-UHFFFAOYSA-N |
O=C1NC=C(NCc2ccccc2)C(=O)N1; c1ccc(cc1)C NC2=CNC(=O)NC2=O |
5-[(phenylmethyl)amino]-1H-pyrimidine-2,4-dione; 5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione |
| 16117 | A1H9Y | 1 | C24 H35 N5 O6 | InChI=1S/C24H35N5O6/c1-13 (2)20(31)27-16-5-4-10-29( 24(16)35)18(11-14-6-7-14) 22(33)28-17(19(30)23(34)2 5-3)12-15-8-9-26-21(15)32 /h4-5,10,13-15,17-19,30H, 6-9,11-12H2,1-3H3,(H,25,3 4)(H,26,32)(H,27,31)(H,28 ,33)/t15-,17+,18-,19+/m0/ s1; XBTRGWYUGIHXFR-WZGPROSRSA-N |
CC(C)C(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)N C(CC3CCNC3=O)C(C(=O)NC)O; CNC(=O)[C@H](O )[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2C C2)N3C=CC=C(NC(=O)C(C)C)C3=O; CC(C)C(=O) NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H] (C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O; CNC(=O )[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC 2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O |
(2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide |
| 16118 | A1H9Z | 2 | C25 H36 F N5 O7 | InChI=1S/C25H36FN5O7/c1-2 5(2,3)38-24(37)30-17-11-1 5(26)12-31(23(17)36)18(9- 13-5-6-13)21(34)29-16(19( 32)22(35)27-4)10-14-7-8-2 8-20(14)33/h11-14,16,18-1 9,32H,5-10H2,1-4H3,(H,27, 35)(H,28,33)(H,29,34)(H,3 0,37)/t14-,16-,18-,19+/m0 /s1; ZGDGTWIETIEHBK-OYSPMZIOSA-N |
CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2 CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C (=O)NC)O)F; CC(C)(C)OC(=O)NC1=CC(=CN(C1= O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC) O)F; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC (=O)[CH](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)( C)C)C3=O; CNC(=O)[C@H](O)[C@H](C[C@@H]1C CNC1=O)NC(=O)[C@H](CC2CC2)N3C=C(F)C=C(NC (=O)OC(C)(C)C)C3=O |
tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate |
| 16119 | A1HZ2 | 2 | C16 H18 N2 O6 | InChI=1S/C16H18N2O6/c1-21 -11-5-4-9(13(22-2)14(11)2 3-3)10-8-16(24-18-10)7-6- 12(19)17-15(16)20/h4-5H,6 -8H2,1-3H3,(H,17,19,20)/t 16-/m0/s1; RKTBPSUWUCWUFM-INIZCTEOSA-N |
COc1ccc(C2=NO[C@@]3(CCC(=O)NC3=O)C2)c(OC )c1OC; COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2 )c(OC)c1OC; COc1ccc(c(c1OC)OC)C2=NO[C@]3 (C2)CCC(=O)NC3=O; COc1ccc(c(c1OC)OC)C2=N OC3(C2)CCC(=O)NC3=O |
(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 16120 | A1HZ3 | 3 | C13 H11 N3 O5 | InChI=1S/C13H11N3O5/c17-1 1-5-6-13(12(18)14-11)7-9( 15-21-13)8-3-1-2-4-10(8)1 6(19)20/h1-4H,5-7H2,(H,14 ,17,18)/t13-/m0/s1; RDQBZCUTPQCLBV-ZDUSSCGKSA-N |
O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C( =O)N1; c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)N C3=O)N(=O)=O; O=C1CC[C]2(CC(=NO2)c3ccccc 3[N](=O)=O)C(=O)N1; c1ccc(c(c1)C2=NOC3(C 2)CCC(=O)NC3=O)N(=O)=O |
(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 16121 | A1HZ4 | 6 | C26 H29 F3 N2 O4 | InChI=1S/C26H29F3N2O4/c1- 34-21-11-7-6-10-19(21)20- 17-30-22(32)16-24(20)12-1 4-31(15-13-24)23(33)25(35 -2,26(27,28)29)18-8-4-3-5 -9-18/h3-11,20H,12-17H2,1 -2H3,(H,30,32)/t20-,25+/m 0/s1; RLJMERPAJNBSDE-NBGIEHNGSA-N |
COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O )[C@](OC)(c4ccccc4)C(F)(F)F; COc1ccccc1C 2CNC(=O)CC23CCN(CC3)C(=O)C(c4ccccc4)(C(F )(F)F)OC; COc1ccccc1[CH]2CNC(=O)CC23CCN( CC3)C(=O)[C](OC)(c4ccccc4)C(F)(F)F; COc1 ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@ ](c4ccccc4)(C(F)(F)F)OC |
(5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one |
| 16122 | A1HZ5 | 0 | C15 H11 Cl I N O4 | InChI=1S/C15H11ClINO4/c16 -9-4-5-12(15(20)21)13(6-9 )18-14(19)8-22-11-3-1-2-1 0(17)7-11/h1-7H,8H2,(H,18 ,19)(H,20,21); BLZUECRUYVEGBF-UHFFFAOYSA-N |
OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2; c 1cc(cc(c1)I)OCC(=O)Nc2cc(ccc2C(=O)O)Cl |
4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic acid |
| 16123 | A1HZ6 | 2 | C14 H14 N2 O4 | InChI=1S/C14H14N2O4/c1-19 -11-5-3-2-4-9(11)10-8-14( 20-16-10)7-6-12(17)15-13( 14)18/h2-5H,6-8H2,1H3,(H, 15,17,18)/t14-/m0/s1; VINFHGWFKCWIPO-AWEZNQCLSA-N |
COc1ccccc1C2=NO[C@]3(C2)CCC(=O)NC3=O; CO c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2; COc 1ccccc1C2=NOC3(C2)CCC(=O)NC3=O; COc1cccc c1C2=NO[C]3(CCC(=O)NC3=O)C2 |
(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 16124 | A1HZ7 | 3 | C13 H11 Cl N2 O3 | InChI=1S/C13H11ClN2O3/c14 -9-4-2-1-3-8(9)10-7-13(19 -16-10)6-5-11(17)15-12(13 )18/h1-4H,5-7H2,(H,15,17, 18)/t13-/m0/s1; BUCCPXBJMQOJMQ-ZDUSSCGKSA-N |
c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)Cl ; Clc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2; c 1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)Cl; Cl c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2 |
(5~{S})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
| 16125 | A1HZ9 | 1 | C7 H18 B N2 O5 | InChI=1S/C7H18BN2O5/c9-4- 5(6(10)7(11)12)2-1-3-8(13 ,14)15/h5-6,13-15H,1-4,9- 10H2,(H,11,12)/t5-,6+/m1/ s1; YMMHYLNSFFXXCS-RITPCOANSA-N |
NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O; B(CC C[C@H](CN)[C@@H](C(=O)O)N)(O)(O)O; B(CCC C(CN)C(C(=O)O)N)(O)(O)O; NC[C@@H](CCC[B] (O)(O)O)[C@H](N)C(O)=O |
[(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron |
| 16126 | A1I | 1 | C12 H15 N3 O3 | InChI=1S/C12H15N3O3/c16-1 1(8-3-1-2-4-8)15-10(12(17 )18)5-9-6-13-7-14-9/h1-2, 6-8,10H,3-5H2,(H,13,14)(H ,15,16)(H,17,18)/t10-/m0/ s1; SKAVNIUEIPWYLP-JTQLQIEISA-N |
c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2; c1 c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2; OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2; O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1; OC( =O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2 |
N-(cyclopent-3-ene-1-carbonyl)-L-histidine |
| 16127 | A1I00 | 1 | C22 H18 Cl F N4 O | InChI=1S/C22H18ClFN4O/c1- 14-5-4-6-17(24)20(14)27-2 2-21(26-18-7-2-3-12-28(18 )22)15-8-10-16(11-9-15)25 -19(29)13-23/h2-12,27H,13 H2,1H3,(H,25,29); DXOHHCMCPCHSAG-UHFFFAOYSA-N |
Cc1cccc(F)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CC l)cc4; Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(c c4)NC(=O)CCl)F |
2-chloranyl-~{N}-[4-[3-[(2-fluoranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16128 | A1I01 | 1 | C22 H18 Cl2 N4 O | InChI=1S/C22H18Cl2N4O/c1- 14-5-4-6-17(24)20(14)27-2 2-21(26-18-7-2-3-12-28(18 )22)15-8-10-16(11-9-15)25 -19(29)13-23/h2-12,27H,13 H2,1H3,(H,25,29); NPPUFKKFLILLSR-UHFFFAOYSA-N |
Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(= O)CCl)Cl; Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4c cc(NC(=O)CCl)cc4 |
2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16129 | A1I02 | 1 | C23 H21 Cl N4 O2 | InChI=1S/C23H21ClN4O2/c1- 14-11-18(29)12-15(2)21(14 )27-23-22(26-19-5-3-4-10- 28(19)23)16-6-8-17(9-7-16 )25-20(30)13-24/h3-12,27, 29H,13H2,1-2H3,(H,25,30); FZKDNMXSWUOVJR-UHFFFAOYSA-N |
Cc1cc(O)cc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O )CCl)cc4; Cc1cc(cc(c1Nc2c(nc3n2cccc3)c4c cc(cc4)NC(=O)CCl)C)O |
2-chloranyl-~{N}-[4-[3-[(2,6-dimethyl-4-oxidanyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16130 | A1I03 | 4 | C15 H21 N5 O3 | InChI=1S/C15H21N5O3/c1-11 (20-7-3-4-8-20)13(21)16-9 -15(2,23)10-17-14(22)12-5 -6-18-19-12/h3-8,11,23H,9 -10H2,1-2H3,(H,16,21)(H,1 7,22)(H,18,19)/t11-,15-/m 0/s1; HVZURVFJLUBVNS-NHYWBVRUSA-N |
C[C@@H](C(=O)NC[C@@](C)(CNC(=O)c1cc[nH]n 1)O)n2cccc2; CC(C(=O)NCC(C)(CNC(=O)c1cc[ nH]n1)O)n2cccc2; C[CH](n1cccc1)C(=O)NC[C ](C)(O)CNC(=O)c2cc[nH]n2; C[C@H](n1cccc1 )C(=O)NC[C@](C)(O)CNC(=O)c2cc[nH]n2 |
~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide |
| 16131 | A1I05 | 1 | C61 H116 O11 | InChI=1S/C61H116O11/c1-4- 7-10-13-16-19-22-25-27-30 -33-35-38-41-44-47-55(62) 68-50-53(71-57(64)49-46-4 3-40-37-34-31-28-26-23-20 -17-14-11-8-5-2)51-70-61- 60(67)59(66)58(65)54(72-6 1)52-69-56(63)48-45-42-39 -36-32-29-24-21-18-15-12- 9-6-3/h53-54,58-61,65-67H ,4-52H2,1-3H3/t53-,54+,58 -,59+,60+,61-/m0/s1; FOFDHSVOXDANPH-DCHOAZFQSA-N |
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1 [C@@H]([C@@H]([C@H]([C@H](O1)COC(=O)CCCC CCCCCCCCCCC)O)O)O)OC(=O)CCCCCCCCCCCCCCCC C; CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C (O1)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(=O)C CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O) OC[C@@H](CO[C@H]1O[C@H](COC(=O)CCCCCCCCC CCCCCC)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CC CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)O C[CH](CO[CH]1O[CH](COC(=O)CCCCCCCCCCCCCC C)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC CCCCCC |
[(2~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate |
| 16132 | A1I08 | 3 | C19 H29 N7 O13 P2 | InChI=1S/C19H29N7O13P2/c1 -2-11(27)22-9-4-3-5-25(6- 9)19(30)38-14-10(7-36-41( 34,35)39-40(31,32)33)37-1 7(13(14)28)26-8-21-12-15( 26)23-18(20)24-16(12)29/h 8-10,13-14,17,28H,2-7H2,1 H3,(H,22,27)(H,34,35)(H2, 31,32,33)(H3,20,23,24,29); MYQTYSMRPVTNKK-UHFFFAOYSA-N |
CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@H]2[C@@H] (O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O) =O)n3cnc4C(=O)NC(=Nc34)N; CCC(=O)N[CH]1C CCN(C1)C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P ](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34 )N; CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@@H]2[ C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N )COP(=O)(O)OP(=O)(O)O; CCC(=O)NC1CCCN(C1 )C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)CO P(=O)(O)OP(=O)(O)O |
[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate |
| 16133 | A1I0A | 1 | C41 H48 N6 O8 | InChI=1S/C41H48N6O8/c1-45 -26-28(23-35(45)40(50)43- 30-11-13-31(14-12-30)54-2 2-18-46-16-20-53-21-17-46 )27-7-9-29(10-8-27)42-38( 48)6-4-19-55-37-25-33-32( 24-36(37)52-2)41(51)47-15 -3-5-34(47)39(49)44-33/h7 -14,23-26,34,39,44,49H,3- 6,15-22H2,1-2H3,(H,42,48) (H,43,50)/t34-,39-/m0/s1; DTJHQZKUGVFZAT-FPCLRPRSSA-N |
COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCC CC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc (OCCN7CCOCC7)cc6; COc1cc2C(=O)N3CCC[CH]3 [CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C) c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6; Cn1cc( cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC3)c4ccc(cc4 )NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7 [C@@H](N6)O; Cn1cc(cc1C(=O)Nc2ccc(cc2)OC CN3CCOCC3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5 OC)C(=O)N7CCCC7C(N6)O |
4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide |
| 16134 | A1I0B | 1 | C41 H48 N6 O8 | InChI=1S/C41H48N6O8/c1-45 -26-28(23-35(45)40(50)43- 30-11-13-31(14-12-30)54-2 2-18-46-16-20-53-21-17-46 )27-7-9-29(10-8-27)42-38( 48)6-4-19-55-37-25-33-32( 24-36(37)52-2)41(51)47-15 -3-5-34(47)39(49)44-33/h7 -14,23-26,34,39,44,49H,3- 6,15-22H2,1-2H3,(H,42,48) (H,43,50)/t34-,39+/m0/s1; DTJHQZKUGVFZAT-AWLITPKASA-N |
COc1cc2C(=O)N3CCC[C@H]3[C@@H](O)Nc2cc1OC CCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6cc c(OCCN7CCOCC7)cc6; COc1cc2C(=O)N3CCC[CH] 3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C )c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6; Cn1cc (cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC3)c4ccc(cc 4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N 6)O; Cn1cc(cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC 3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O) N7CCC[C@H]7[C@H](N6)O |
4-[4-[4-[[(6R,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide |
| 16135 | A1I0D | 1 | C8 H15 N O2 | InChI=1S/C8H15NO2/c1-2-11 -8(10)9-6-4-3-5-7-9/h2-7H 2,1H3; YSPVHAUJXLGZHP-UHFFFAOYSA-N |
CCOC(=O)N1CCCCC1 | ethyl piperidine-1-carboxylate |
| 16136 | A1I0F | 1 | C25 H37 N3 O5 | InChI=1S/C25H37N3O5/c29-2 3(19-26-10-4-1-5-11-26)20 -16-21(32-24(30)27-12-6-2 -7-13-27)18-22(17-20)33-2 5(31)28-14-8-3-9-15-28/h1 6-18,23,29H,1-15,19H2; BWDDGVMFEKGIRS-UHFFFAOYSA-N |
c1c(cc(cc1OC(=O)N2CCCCC2)OC(=O)N3CCCCC3) C(CN4CCCCC4)O; c1c(cc(cc1OC(=O)N2CCCCC2) OC(=O)N3CCCCC3)[C@@H](CN4CCCCC4)O; O[C@H ](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O )N4CCCCC4)c2; O[CH](CN1CCCCC1)c2cc(OC(=O )N3CCCCC3)cc(OC(=O)N4CCCCC4)c2 |
[3-[(1~{S})-1-oxidanyl-2-piperidin-1-yl-ethyl]-5-piperidin-1-ylcarbonyloxy-phenyl] piperidine-1-carboxylate |
| 16137 | A1I0H | 1 | C21 H17 F4 N O3 S | InChI=1S/C21H17F4NO3S/c1- 30(28,29)17-3-2-11(13-7-1 6(24)21(27)19(13)17)12-6- 15(23)20(25)14-5-10(22)4- 9(8-26)18(12)14/h2-5,12,1 5-16,20-21,27H,6-7H2,1H3/ t12?,15-,16+,20+,21?/m0/s 1; KHBHHNNBNHHGPE-VWMDDZALSA-N |
CS(=O)(=O)c1ccc(c2c1C(C(C2)F)O)C3CC(C(c4 c3c(cc(c4)F)C#N)F)F; C[S](=O)(=O)c1ccc([ CH]2C[CH](F)[CH](F)c3cc(F)cc(C#N)c23)c4C [CH](F)[CH](O)c14; CS(=O)(=O)c1ccc(c2c1[ C@@H]([C@@H](C2)F)O)[C@H]3C[C@@H]([C@@H] (c4c3c(cc(c4)F)C#N)F)F; C[S](=O)(=O)c1cc c([C@H]2C[C@H](F)[C@H](F)c3cc(F)cc(C#N)c 23)c4C[C@@H](F)[C@@H](O)c14 |
(5~{R},6~{S},8~{R})-3,5,6-tris(fluoranyl)-8-[(1~{S},2~{R})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile |
| 16138 | A1I0K | 2 | C17 H17 N3 O4 S | InChI=1S/C17H17N3O4S/c1-1 0(2)12-5-8-14-15(9-12)25( 23,24)20-17(19-14)18-13-6 -3-11(4-7-13)16(21)22/h3- 10H,1-2H3,(H,21,22)(H2,18 ,19,20); XHDRFBQZXYWJHC-UHFFFAOYSA-N |
CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(c c3)C(=O)O; CC(C)c1ccc2NC(=N[S](=O)(=O)c2 c1)Nc3ccc(cc3)C(O)=O |
4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]benzoic acid |
| 16139 | A1I0L | 1 | C9 H16 F N O5 | InChI=1S/C9H16FNO5/c1-4(1 2)11-6-8(14)7(13)5(3-10)1 6-9(6)15-2/h5-9,13-14H,3H 2,1-2H3,(H,11,12)/t5-,6-, 7-,8-,9-/m1/s1; VGKZAKQBHODFLA-JGKVKWKGSA-N |
CO[C@@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H ]1NC(C)=O; CC(=O)N[C@@H]1[C@H]([C@@H]([C @H](O[C@H]1OC)CF)O)O; CO[CH]1O[CH](CF)[C H](O)[CH](O)[CH]1NC(C)=O; CC(=O)NC1C(C(C (OC1OC)CF)O)O |
methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-beta-D-glucopyranoside; methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-beta-D-glucoside; methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-D-glucoside; methyl 2-acetamido-2-deoxy-6-fluoro-6-deoxy-glucoside; N-[(2R,3R,4R,5S,6S)-6-(fluoranylmethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide |
| 16140 | A1I0M | 4 | C41 H71 O4 P | InChI=1S/C41H71O4P/c1-10- 34(2)18-11-19-35(3)20-12- 21-36(4)22-13-23-37(5)24- 14-25-38(6)26-15-27-39(7) 28-16-29-40(8)30-17-31-41 (9)32-33-45-46(42,43)44/h 18,20,22,24,26,28,30,41H, 10-17,19,21,23,25,27,29,3 1-33H2,1-9H3,(H2,42,43,44 )/b34-18-,35-20-,36-22-,3 7-24-,38-26-,39-28-,40-30 +/t41-/m0/s1; CMOQFVWDXXQTMI-PJJFLQJDSA-N |
CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC( =CCCC(C)CCOP(=O)(O)O)C)C)C)C)C)C)C; CC/C (=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C (=C\CC/C(=C/CC[C@H](C)CCOP(=O)(O)O)/C)/C )/C)/C)/C)/C)/C; CCC(C)=CCCC(C)=CCCC(C)= CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH]( C)CCO[P](O)(O)=O; CCC(\C)=C/CC\C(C)=C/CC C(\C)=C/CCC(\C)=C/CCC(\C)=C/CCC(/C)=C\CC \C(C)=C\CC[C@H](C)CCO[P](O)(O)=O |
dolichol-phosphate (n=4); [(3S,6E,10Z,14Z,18Z,22Z,26Z,30Z)-3,7,11,15,19,23,27,31-octamethyltritriaconta-6,10,14,18,22,26,30-heptaenyl] dihydrogen phosphate |
| 16141 | A1I0N | 4 | C37 H65 O9 P | InChI=1S/C37H65O9P/c1-8-2 7(2)14-9-15-28(3)16-10-17 -29(4)18-11-19-30(5)20-12 -21-31(6)22-13-23-32(7)24 -25-44-47(42,43)46-37-36( 41)35(40)34(39)33(26-38)4 5-37/h14,16,18,20,22,32-4 1H,8-13,15,17,19,21,23-26 H2,1-7H3,(H,42,43)/b27-14 -,28-16-,29-18-,30-20-,31 -22+/t32-,33+,34+,35-,36- ,37-/m0/s1; RYYUUUNCYTWVRE-OGASEETLSA-N |
CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)CCOP (=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)C; CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C /CC[C@H](C)CCOP(=O)(O)O[C@H]1[C@H]([C@H] ([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C ; CCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C) =CCC[CH](C)CCO[P](O)(=O)O[CH]1O[CH](CO)[ CH](O)[CH](O)[CH]1O; CCC(\C)=C/CCC(\C)=C /CCC(\C)=C/CCC(\C)=C/CC\C(C)=C\CC[C@H](C )CCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O )[C@H](O)[C@@H]1O |
dolichol-phosphate-mannose (n=2); [(3S,6E,10Z,14Z,18Z,22Z)-3,7,11,15,19,23-hexamethylpentacosa-6,10,14,18,22-pentaenyl] [(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
| 16142 | A1I0O | 2 | C8 H11 N3 O3 | InChI=1S/C8H11N3O3/c12-7( 13)2-1-4-9-8(14)6-3-5-10- 11-6/h3,5H,1-2,4H2,(H,9,1 4)(H,10,11)(H,12,13); TXDAWKRCWXQSRI-UHFFFAOYSA-N |
c1c[nH]nc1C(=O)NCCCC(=O)O; OC(=O)CCCNC(= O)c1cc[nH]n1 |
4-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid |
| 16143 | A1I0P | 1 | C23 H20 Cl2 N4 O | InChI=1S/C23H20Cl2N4O/c1- 14-6-11-19-27-22(16-7-9-1 7(10-8-16)26-20(30)12-24) 23(29(19)13-14)28-21-15(2 )4-3-5-18(21)25/h3-11,13, 28H,12H2,1-2H3,(H,26,30); HQEALMJRSFDFSG-UHFFFAOYSA-N |
Cc1ccc2nc(c(n2c1)Nc3c(cccc3Cl)C)c4ccc(cc 4)NC(=O)CCl; Cc1ccc2nc(c3ccc(NC(=O)CCl)c c3)c(Nc4c(C)cccc4Cl)n2c1 |
2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16144 | A1I0Q | 1 | C23 H20 Cl2 N4 O | InChI=1S/C23H20Cl2N4O/c1- 15-5-4-6-18(25)21(15)28-2 3-22(27-19-7-2-3-12-29(19 )23)17-10-8-16(9-11-17)14 -26-20(30)13-24/h2-12,28H ,13-14H2,1H3,(H,26,30); VTWGMWNUMCBRLX-UHFFFAOYSA-N |
Cc1cccc(Cl)c1Nc2n3ccccc3nc2c4ccc(CNC(=O) CCl)cc4; Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc (cc4)CNC(=O)CCl)Cl |
2-chloranyl-~{N}-[[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]ethanamide |
| 16145 | A1I0R | 1 | C22 H24 Cl2 N4 O | InChI=1S/C22H24Cl2N4O/c1- 14-5-4-6-17(24)20(14)27-2 2-21(26-18-7-2-3-12-28(18 )22)15-8-10-16(11-9-15)25 -19(29)13-23/h2-7,12,15-1 6,27H,8-11,13H2,1H3,(H,25 ,29)/t15-,16-; GNOJQZDTNRWHJM-WKILWMFISA-N |
Cc1cccc(c1Nc2c(nc3n2cccc3)C4CCC(CC4)NC(= O)CCl)Cl; Cc1cccc(Cl)c1Nc2n3ccccc3nc2[CH ]4CC[CH](CC4)NC(=O)CCl; Cc1cccc(Cl)c1Nc2 n3ccccc3nc2[C@@H]4CC[C@H](CC4)NC(=O)CCl |
2-chloranyl-~{N}-[4-[3-[(2-chloranyl-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]cyclohexyl]ethanamide |
| 16146 | A1I0S | 1 | C23 H20 Cl F N4 O | InChI=1S/C23H20ClFN4O/c1- 14-6-5-7-15(2)21(14)28-23 -22(27-19-8-3-4-11-29(19) 23)17-10-9-16(12-18(17)25 )26-20(30)13-24/h3-12,28H ,13H2,1-2H3,(H,26,30); KWDFAUCEJURBAP-UHFFFAOYSA-N |
Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CC l)cc4F; Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc( cc4F)NC(=O)CCl)C |
2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide |
| 16147 | A1I0T | 1 | C24 H22 Cl F N4 O | InChI=1S/C24H22ClFN4O/c1- 14-7-10-20-28-23(18-9-8-1 7(11-19(18)26)27-21(31)12 -25)24(30(20)13-14)29-22- 15(2)5-4-6-16(22)3/h4-11, 13,29H,12H2,1-3H3,(H,27,3 1); JXWQHUKJDVPKAG-UHFFFAOYSA-N |
Cc1ccc2nc(c(Nc3c(C)cccc3C)n2c1)c4ccc(NC( =O)CCl)cc4F; Cc1ccc2nc(c(n2c1)Nc3c(cccc3 C)C)c4ccc(cc4F)NC(=O)CCl |
2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]-6-methyl-imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide |
| 16148 | A1I0U | 1 | C23 H19 Cl2 F N4 O | InChI=1S/C23H19Cl2FN4O/c1 -13-4-3-5-14(2)21(13)29-2 3-22(28-19-9-6-15(25)12-3 0(19)23)17-8-7-16(10-18(1 7)26)27-20(31)11-24/h3-10 ,12,29H,11H2,1-2H3,(H,27, 31); MAGAZRXIBIDHLQ-UHFFFAOYSA-N |
Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(= O)CCl)cc4F; Cc1cccc(c1Nc2c(nc3n2cc(cc3)C l)c4ccc(cc4F)NC(=O)CCl)C |
2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide |
| 16149 | A1I0V | 1 | C22 H19 Cl N4 O | InChI=1S/C22H19ClN4O/c23- 14-20(28)25-18-11-9-17(10 -12-18)21-22(24-15-16-6-2 -1-3-7-16)27-13-5-4-8-19( 27)26-21/h1-13,24H,14-15H 2,(H,25,28); BYELKRKGODWMMQ-UHFFFAOYSA-N |
ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2NCc4cccc c4; c1ccc(cc1)CNc2c(nc3n2cccc3)c4ccc(cc4 )NC(=O)CCl |
2-chloranyl-~{N}-[4-[3-[(phenylmethyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16150 | A1I0W | 1 | C22 H18 Cl F N4 O | InChI=1S/C22H18ClFN4O/c23 -13-20(29)26-17-10-8-15(9 -11-17)21-22(28-12-4-3-7- 19(28)27-21)25-14-16-5-1- 2-6-18(16)24/h1-12,25H,13 -14H2,(H,26,29); AGZOSCGRRVJCEP-UHFFFAOYSA-N |
Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl) cc4; c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(c c4)NC(=O)CCl)F |
2-chloranyl-~{N}-[4-[3-[(2-fluorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16151 | A1I0X | 1 | C23 H21 Cl N4 O | InChI=1S/C23H21ClN4O/c1-1 5-6-5-7-16(2)21(15)27-23- 22(26-19-8-3-4-13-28(19)2 3)17-9-11-18(12-10-17)25- 20(29)14-24/h3-13,27H,14H 2,1-2H3,(H,25,29); FYRGYUTXZAJRES-UHFFFAOYSA-N |
Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(= O)CCl)C; Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc (NC(=O)CCl)cc4 |
2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16152 | A1I0Y | 1 | C23 H21 Cl N4 O2 | InChI=1S/C23H21ClN4O2/c1- 15-6-5-7-18(30-2)21(15)27 -23-22(26-19-8-3-4-13-28( 19)23)16-9-11-17(12-10-16 )25-20(29)14-24/h3-13,27H ,14H2,1-2H3,(H,25,29); FODGKYDTMFKTBR-UHFFFAOYSA-N |
COc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)C Cl)cc4; Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc( cc4)NC(=O)CCl)OC |
2-chloranyl-~{N}-[4-[3-[(2-methoxy-6-methyl-phenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide |
| 16153 | A1I0Z | 1 | C21 H17 Cl N4 O | InChI=1S/C21H17ClN4O/c22- 14-19(27)23-17-11-9-15(10 -12-17)20-21(24-16-6-2-1- 3-7-16)26-13-5-4-8-18(26) 25-20/h1-13,24H,14H2,(H,2 3,27); PWYSGULZGRXNHM-UHFFFAOYSA-N |
c1ccc(cc1)Nc2c(nc3n2cccc3)c4ccc(cc4)NC(= O)CCl; ClCC(=O)Nc1ccc(cc1)c2nc3ccccn3c2N c4ccccc4 |
2-chloranyl-~{N}-[4-(3-phenylazanylimidazo[1,2-a]pyridin-2-yl)phenyl]ethanamide |
| 16154 | A1I10 CHEMBL1890883 |
2 | C9 H8 F N3 | InChI=1S/C9H8FN3/c10-7-3- 1-6(2-4-7)8-5-12-13-9(8)1 1/h1-5H,(H3,11,12,13); SIXWIUJQBBANGK-UHFFFAOYSA-N |
Nc1n[nH]cc1c2ccc(F)cc2; c1cc(ccc1c2c[nH] nc2N)F |
4-(4-fluorophenyl)-1~{H}-pyrazol-3-amine |
| 16155 | A1I11 | 2 | C10 H12 N2 O | InChI=1S/C10H12N2O/c1-8-1 1-9-4-2-3-5-10(9)12(8)6-7 -13/h2-5,13H,6-7H2,1H3; CURPBJGJXFWNMF-UHFFFAOYSA-N |
Cc1nc2ccccc2n1CCO | 2-(2-methylbenzimidazol-1-yl)ethanol |
| 16156 | A1I12 | 1 | C12 H16 N2 O | InChI=1S/C12H16N2O/c13-9- 10-3-5-11(6-4-10)12(15)14 -7-1-2-8-14/h3-6H,1-2,7-9 ,13H2; PNVVNCBOVQVCIR-UHFFFAOYSA-N |
c1cc(ccc1CN)C(=O)N2CCCC2; NCc1ccc(cc1)C( =O)N2CCCC2 |
[4-(aminomethyl)phenyl]-pyrrolidin-1-yl-methanone |
| 16157 | A1I13 CHEMBL4517269 |
2 | C7 H8 N2 O2 | InChI=1S/C7H8N2O2/c1-11-5 -2-3-9-6(4-5)7(8)10/h2-4H ,1H3,(H2,8,10); DYHMIVKBJSIOCH-UHFFFAOYSA-N |
COc1ccnc(c1)C(=O)N; COc1ccnc(c1)C(N)=O | 4-methoxypyridine-2-carboxamide |
| 16158 | A1I14 CHEMBL1989517 |
6 | C7 H4 Cl N O2 | InChI=1S/C7H4ClNO2/c8-4-1 -2-5-6(3-4)11-7(10)9-5/h1 -3H,(H,9,10); MATCZHXABVLZIE-UHFFFAOYSA-N |
Clc1ccc2NC(=O)Oc2c1; c1cc2c(cc1Cl)OC(=O) N2 |
6-chloranyl-3~{H}-1,3-benzoxazol-2-one |
| 16159 | A1I15 | 18 | C16 H23 N5 O7 | InChI=1S/C16H23N5O7/c17-1 6(18)19-6-2-4-9(14(26)21- 10(7-22)15(27)28)20-13(25 )8-3-1-5-11(23)12(8)24/h1 ,3,5,9-10,22-24H,2,4,6-7H 2,(H,20,25)(H,21,26)(H,27 ,28)(H4,17,18,19)/t9-,10- /m0/s1; LXNCWECCTQQXPQ-UWVGGRQHSA-N |
NC(=N)NCCC[CH](NC(=O)c1cccc(O)c1O)C(=O)N [CH](CO)C(O)=O; NC(=N)NCCC[C@H](NC(=O)c1 cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O; c1cc( c(c(c1)O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO )C(=O)O; [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C @@H](CO)C(=O)O)NC(=O)c1cccc(c1O)O |
(2~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic acid |
| 16160 | A1I16 | 2 | C22 H19 F3 N7 O2 | InChI=1S/C22H18F3N7O2/c1- 13-20(14(2)28-12-27-13)15 -6-7-18(26-9-15)10-32-11- 19(34-31-32)30-21(33)29-1 7-5-3-4-16(8-17)22(23,24) 25/h3-9,11-12H,10H2,1-2H3 ,(H-,29,30,31,33)/p+1; JJQASPUODGTFMB-UHFFFAOYSA-O |
Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC( =O)Nc4cccc(c4)C(F)(F)F; Cc1ncnc(C)c1c2cc c(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3 )nc2 |
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-5-yl]-3-[3-(trifluoromethyl)phenyl]urea |
| 16161 | A1I17 | 2 | C10 H12 N2 O | InChI=1S/C10H12N2O/c11-10 (13)9-6-5-7-3-1-2-4-8(7)1 2-9/h1-4,9,12H,5-6H2,(H2, 11,13)/t9-/m1/s1; OFBPSKIFXNJCAG-SECBINFHSA-N |
c1ccc2c(c1)CCC(N2)C(=O)N; c1ccc2c(c1)CC[ C@@H](N2)C(=O)N; NC(=O)[C@H]1CCc2ccccc2N 1; NC(=O)[CH]1CCc2ccccc2N1 |
(2~{R})-1,2,3,4-tetrahydroquinoline-2-carboxamide |
| 16162 | A1I19 | 1 | C7 H11 N O3 | InChI=1S/C7H11NO3/c1-8-4- 5(3-6(8)9)7(10)11-2/h5H,3 -4H2,1-2H3/t5-/m1/s1; JFZRRXGXEHUJCI-RXMQYKEDSA-N |
COC(=O)[CH]1CN(C)C(=O)C1; CN1CC(CC1=O)C( =O)OC; CN1C[C@@H](CC1=O)C(=O)OC; COC(=O) [C@H]1CN(C)C(=O)C1 |
methyl (3~{R})-1-methyl-5-oxidanylidene-pyrrolidine-3-carboxylate |
| 16163 | A1I1A | 1 | C20 H26 O5 | InChI=1S/C20H26O5/c1-10(2 )11-8-12-13(21)9-14-19(3, 4)6-5-7-20(14,18(24)25)15 (12)17(23)16(11)22/h8,10, 14,22-23H,5-7,9H2,1-4H3,( H,24,25)/t14-,20+/m0/s1; GMLJOVLWUITZJA-VBKZILBWSA-N |
CC(C)c1cc2c(c(c1O)O)C3(CCCC(C3CC2=O)(C)C )C(=O)O; CC(C)c1cc2c(c(c1O)O)[C@]3(CCCC( [C@@H]3CC2=O)(C)C)C(=O)O; CC(C)c1cc2C(=O )C[CH]3C(C)(C)CCC[C]3(C(O)=O)c2c(O)c1O; CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C( O)=O)c2c(O)c1O |
(4~{a}~{R},10~{a}~{S})-1,1-dimethyl-5,6-bis(oxidanyl)-9-oxidanylidene-7-propan-2-yl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthrene-4~{a}-carboxylic acid |
| 16164 | A1I1B | 1 | C31 H41 N7 O6 | InChI=1S/C31H41N7O6/c1-19 (2)15-24(27(40)34-22(18-3 9)16-20-9-5-3-6-10-20)35- 28(41)26(23-13-14-33-30(3 2)36-23)38-31(44)37-25(29 (42)43)17-21-11-7-4-8-12- 21/h3-12,18-19,22-26H,13- 17H2,1-2H3,(H,34,40)(H,35 ,41)(H,42,43)(H3,32,33,36 )(H2,37,38,44)/t22-,23-,2 4-,25-,26-/m0/s1; MRXDGVXSWIXTQL-LROMGURASA-N |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O) NC(=O)[C@H]([C@@H]2CCN=C(N2)N)NC(=O)N[C@ @H](Cc3ccccc3)C(=O)O; CC(C)C[CH](NC(=O)[ CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CC N=C(N)N2)C(=O)N[CH](Cc3ccccc3)C=O; CC(C) CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCN=C (N2)N)NC(=O)NC(Cc3ccccc3)C(=O)O; CC(C)C[ C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc 1)C(O)=O)[C@@H]2CCN=C(N)N2)C(=O)N[C@@H]( Cc3ccccc3)C=O |
(2~{S})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid |
| 16165 | A1I1C | 1 | C29 H30 N6 O2 | InChI=1S/C29H30N6O2/c36-2 8(34-15-29(16-34)12-21(13 -29)35-17-31-26(33-35)19- 5-6-19)20-7-8-24-25(11-20 )37-27(32-24)23-14-30-10- 9-22(23)18-3-1-2-4-18/h7- 11,14,17-19,21H,1-6,12-13 ,15-16H2; NRSBFRBTSIBXDY-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)N3CC4(C3)CC(C4)n5cnc(n5)C 6CC6)oc(n2)c7cnccc7C8CCCC8; O=C(N1CC2(CC (C2)n3cnc(n3)C4CC4)C1)c5ccc6nc(oc6c5)c7c nccc7C8CCCC8 |
[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
| 16166 | A1I1D | 0 | C12 H18 Cl3 N3 O3 | InChI=1S/C12H18Cl3N3O3/c1 3-7-10(19)16-1-2-17(11(20 )8-14)5-6-18(4-3-16)12(21 )9-15/h1-9H2; VITRFBWOHICMMS-UHFFFAOYSA-N |
ClCC(=O)N1CCN(CCN(CC1)C(=O)CCl)C(=O)CCl; C1CN(CCN(CCN1C(=O)CCl)C(=O)CCl)C(=O)CCl |
1-[4,7-bis(2-chloranylethanoyl)-1,4,7-triazonan-1-yl]-2-chloranyl-ethanone |
| 16167 | A1I1E | 0 | C14 H18 Cl3 N3 O3 | InChI=1S/C14H18Cl3N3O3/c1 5-1-10(21)18-4-13-6-19(11 (22)2-16)7-14(13,5-18)9-2 0(8-13)12(23)3-17/h1-9H2/ t13-,14+; UBPWEZHUQUZFPK-OKILXGFUSA-N |
ClCC(=O)N1CC23CN(CC2(C1)CN(C3)C(=O)CCl)C (=O)CCl; C1C23CN(CC2(CN1C(=O)CCl)CN(C3)C (=O)CCl)C(=O)CCl |
1-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone |
| 16168 | A1I1F | 2 | C29 H31 N3 O8 | InChI=1S/C29H31N3O8/c1-37 -23-14-20-21(31-27(34)22- 5-3-11-32(22)28(20)35)15- 24(23)39-12-4-6-26(33)30- 19-9-7-17(8-10-19)18-13-2 5(40-16-18)29(36)38-2/h7- 10,13-16,22,27,31,34H,3-6 ,11-12H2,1-2H3,(H,30,33)/ t22-,27-/m0/s1; KRZARIPDIMZWMV-CUNXSJBXSA-N |
COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4 )C(=O)OC)NC(C5CCCN5C2=O)O; COC(=O)c1occ( c1)c2ccc(NC(=O)CCCOc3cc4N[CH](O)[CH]5CCC N5C(=O)c4cc3OC)cc2; COc1cc2c(cc1OCCCC(=O )Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N[C@H]([C@@ H]5CCCN5C2=O)O; COC(=O)c1occ(c1)c2ccc(NC (=O)CCCOc3cc4N[C@@H](O)[C@@H]5CCCN5C(=O) c4cc3OC)cc2 |
methyl 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate |
| 16169 | A1I1G | 8 | C19 H19 N O7 | InChI=1S/C19H19NO7/c1-2-3 -4-8-27-19(24)13-7-5-6-12 (9-13)17(22)14-10-15(20(2 5)26)18(23)16(21)11-14/h5 -7,9-11,21,23H,2-4,8H2,1H 3; DGTBONDMAXKVIM-UHFFFAOYSA-N |
CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c 2)[N+]([O-])=O; CCCCCOC(=O)c1cccc(c1)C(= O)c2cc(c(c(c2)O)O)[N+](=O)[O-] |
pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate |
| 16170 | A1I1H | 4 | C34 H43 N9 O7 | InChI=1S/C34H43N9O7/c1-36 -33(38-17-9-15-25-27(44)2 8(45)31(50-25)43-21-41-26 -29(35)39-20-40-30(26)43) 37-16-8-14-24(32(46)48-18 -22-10-4-2-5-11-22)42-34( 47)49-19-23-12-6-3-7-13-2 3/h2-7,10-13,20-21,24-25, 27-28,31,44-45H,8-9,14-19 H2,1H3,(H,42,47)(H2,35,39 ,40)(H2,36,37,38)/t24-,25 +,27+,28+,31+/m0/s1; TWEZBUNLIURFOM-CYZHESPZSA-N |
CN/C(=N/CCC[C@@H](C(=O)OCc1ccccc1)NC(=O) OCc2ccccc2)/NCCC[C@@H]3[C@H]([C@H]([C@@H ](O3)n4cnc5c4ncnc5N)O)O; CNC(NCCC[CH]1O[ CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=NCCC [CH](NC(=O)OCc4ccccc4)C(=O)OCc5ccccc5; C NC(=NCCCC(C(=O)OCc1ccccc1)NC(=O)OCc2cccc c2)NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; CN C(NCCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn c3c(N)ncnc23)=NCCC[C@H](NC(=O)OCc4ccccc4 )C(=O)OCc5ccccc5 |
(phenylmethyl) (2S)-5-[(Z)-[[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propylamino]-(methylamino)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate |
| 16171 | A1I1I | 2 | C37 H35 N5 O5 S | InChI=1S/C37H35N5O5S/c1-4 1-22-25(18-31(41)36(44)40 -27-11-12-34-24(17-27)13- 16-48-34)23-7-9-26(10-8-2 3)39-35(43)6-4-15-47-33-2 0-30-29(19-32(33)46-2)37( 45)42-14-3-5-28(42)21-38- 30/h7-13,16-22,28H,3-6,14 -15H2,1-2H3,(H,39,43)(H,4 0,44); RHYKGQSILIHTTJ-UHFFFAOYSA-N |
COc1cc2C(=O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)N c4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c 6; Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc( cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C =N6; Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4cc c(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[ C@H]7C=N6; COc1cc2C(=O)N3CCC[C@H]3C=Nc2c c1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)N c6ccc7sccc7c6 |
4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide |
| 16172 | A1I1J | 4 | C37 H37 N5 O6 S | InChI=1S/C37H37N5O6S/c1-4 1-21-24(18-30(41)36(45)39 -26-11-12-33-23(17-26)13- 16-49-33)22-7-9-25(10-8-2 2)38-34(43)6-4-15-48-32-2 0-28-27(19-31(32)47-2)37( 46)42-14-3-5-29(42)35(44) 40-28/h7-13,16-21,29,35,4 0,44H,3-6,14-15H2,1-2H3,( H,38,43)(H,39,45); IYXKDRXBSVLURX-UHFFFAOYSA-N |
Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4 )NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7 [C@@H](N6)O; COc1cc2C(=O)N3CCC[CH]3[CH]( O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5) C(=O)Nc6ccc7sccc7c6; COc1cc2C(=O)N3CCC[C @H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5 cn(C)c(c5)C(=O)Nc6ccc7sccc7c6; Cn1cc(cc1 C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CC COc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O |
4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide |
| 16173 | A1I1L | 1 | C28 H46 O5 | InChI=1S/C28H46O5/c1-15-1 3-28(33-24(15,2)3)27(6,31 )23-21(32-28)12-19-18-8-7 -16-11-17(29)9-10-25(16,4 )22(18)20(30)14-26(19,23) 5/h15-23,29-31H,7-14H2,1- 6H3/t15-,16-,17+,18-,19-, 20-,21-,22+,23-,25-,26-,2 7+,28+/m0/s1; HPHXKNOXVBFETI-SHCCRYCOSA-N |
C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C @H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[ C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C; C[CH]1C [C]2(O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[ C]6(C)[CH]5[CH](O)C[C]4(C)[CH]3[C]2(C)O) OC1(C)C; C[C@H]1C[C@]2([C@]([C@H]3[C@@H] (O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4C C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(C)O)O C1(C)C; CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC 6C5(CCC(C6)O)C)O)C)(C)O)OC1(C)C |
Hippuristanol; (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.0^2,9.0^4,8.0^13,18]icosane-6,5'-oxolane]-7,11,16-triol |
| 16174 | A1I1M | 8 | C25 H26 N8 O | InChI=1S/C25H26N8O/c1-27- 20-6-4-3-5-19(20)24(34)33 -11-9-18(10-12-33)28-25-3 0-23(31-32(25)2)22-14-17- 8-7-16(15-26)13-21(17)29- 22/h3-8,13-14,18,27,29H,9 -12H2,1-2H3,(H,28,30,31); VXIHFLXPWPAOOI-UHFFFAOYSA-N |
CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc 5ccc(cc5[nH]4)C#N; CNc1ccccc1C(=O)N2CCC( CC2)Nc3nc(nn3C)c4[nH]c5cc(ccc5c4)C#N |
2-[1-methyl-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile |
| 16175 | A1I1O | 21 | C35 H48 N7 O18 P3 S | InChI=1S/C35H48N7O18P3S/c 1-19(21-6-5-20-7-8-23(55- 4)14-22(20)13-21)34(47)64 -12-11-37-25(43)9-10-38-3 2(46)29(45)35(2,3)16-57-6 3(53,54)60-62(51,52)56-15 -24-28(59-61(48,49)50)27( 44)33(58-24)42-18-41-26-3 0(36)39-17-40-31(26)42/h5 -8,13-14,17-19,24,27-29,3 3,44-45H,9-12,15-16H2,1-4 H3,(H,37,43)(H,38,46)(H,5 1,52)(H,53,54)(H2,36,39,4 0)(H2,48,49,50)/t19-,24+, 27+,28+,29+,33+/m0/s1; SAHWFIOQEWXFSQ-PQXPHSRXSA-N |
C[C@@H](c1ccc2ccc(cc2c1)OC)C(=O)SCCNC(=O )CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O )OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4 ncnc5N)O)OP(=O)(O)O)O; COc1ccc2ccc(cc2c1 )[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C )(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]( [CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc4 5; CC(c1ccc2ccc(cc2c1)OC)C(=O)SCCNC(=O)C CNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C (C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O; C Oc1ccc2ccc(cc2c1)[C@H](C)C(=O)SCCNC(=O)C CNC(=O)[C@@H](O)C(C)(C)CO[P](O)(=O)O[P]( O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P] (O)(O)=O)n4cnc5c(N)ncnc45 |
Naproxenoyl-CoA; ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate |
| 16176 | A1I1P | 1 | C22 H24 N6 O S | InChI=1S/C22H24N6OS/c1-22 (7-3-6-17-18(22)16(13-23) 19(24)30-17)21-26-20(27-2 9-21)14-4-2-5-15(12-14)28 -10-8-25-9-11-28/h2,4-5,1 2,25H,3,6-11,24H2,1H3/t22 -/m0/s1; HUFYCADDKXKQNG-QFIPXVFZSA-N |
C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc c(c4)N5CCNCC5; C[C@@]1(CCCc2sc(N)c(C#N)c 12)c3onc(n3)c4cccc(c4)N5CCNCC5; CC1(CCCc 2c1c(c(s2)N)C#N)c3nc(no3)c4cccc(c4)N5CCN CC5; C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no 3)c4cccc(c4)N5CCNCC5 |
(4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
| 16177 | A1I1R | 1 | C21 H24 N8 O S | InChI=1S/C21H24N8OS/c1-12 -11-24-8-9-29(12)20-25-7- 5-14(26-20)18-27-19(30-28 -18)21(2)6-3-4-15-16(21)1 3(10-22)17(23)31-15/h5,7, 12,24H,3-4,6,8-9,11,23H2, 1-2H3/t12-,21-/m0/s1; QNZGWBDPZZTGGM-QKVFXAPYSA-N |
C[C@H]1CNCCN1c2nccc(n2)c3noc(n3)[C@@]4(C )CCCc5sc(N)c(C#N)c45; C[C@H]1CNCCN1c2ncc c(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N) C; CC1CNCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c 4c(c(s5)N)C#N)C; C[CH]1CNCCN1c2nccc(n2)c 3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 |
(4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
| 16178 | A1I1T | 0 | C15 H14 F N O2 | InChI=1S/C15H14FNO2/c1-10 (18)17-12-8-6-11(7-9-12)1 5(19)13-4-2-3-5-14(13)16/ h2-9,15,19H,1H3,(H,17,18) /t15-/m1/s1; FGVHLIFJYKZKOI-OAHLLOKOSA-N |
CC(=O)Nc1ccc(cc1)[C@H](c2ccccc2F)O; CC(= O)Nc1ccc(cc1)C(c2ccccc2F)O; CC(=O)Nc1ccc (cc1)[C@@H](O)c2ccccc2F; CC(=O)Nc1ccc(cc 1)[CH](O)c2ccccc2F |
N-(4-((2-fluorophenyl)(hydroxy)methyl)phenyl)acetamide; ~{N}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]phenyl]ethanamide |
| 16179 | A1I1U | 8 | C32 H38 N8 O3 | InChI=1S/C32H38N8O3/c1-34 -26-10-7-6-9-25(26)31(43) 39-17-14-24(15-18-39)35-3 2-37-30(28-20-23-13-12-22 (21-33)19-27(23)36-28)38- 40(32)16-8-4-2-3-5-11-29( 41)42/h6-7,9-10,12-13,19- 20,24,34,36H,2-5,8,11,14- 18H2,1H3,(H,41,42)(H,35,3 7,38); WBICXYXVRCCAGF-UHFFFAOYSA-N |
CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCC CC(=O)O)c4cc5ccc(cc5[nH]4)C#N; CNc1ccccc 1C(=O)N2CCC(CC2)Nc3nc(nn3CCCCCCCC(O)=O)c 4[nH]c5cc(ccc5c4)C#N |
8-[3-(6-cyano-1~{H}-indol-2-yl)-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-1-yl]octanoic acid |
| 16180 | A1I1V CHEMBL2019152 |
1 | C15 H11 Cl N2 O | InChI=1S/C15H11ClN2O/c16- 10-6-7-12-11(8-10)14(19)1 3(15(17)18-12)9-4-2-1-3-5 -9/h1-8H,(H3,17,18,19); BQEKTAOKRNWDNE-UHFFFAOYSA-N |
NC1=C(C(=O)c2cc(Cl)ccc2N1)c3ccccc3; c1cc c(cc1)C2=C(Nc3ccc(cc3C2=O)Cl)N |
2-amino-6-chloro-3-phenyl-1H-quinolin-4-one; 2-azanyl-6-chloranyl-3-phenyl-1H-quinolin-4-one |
| 16181 | A1I1W | 1 | C15 H9 O3 | InChI=1S/C15H10O3/c16-14- 9-8-12(10-13(14)15(17)18) 7-6-11-4-2-1-3-5-11/h1-5, 8-10,16H,(H,17,18)/p-1; KMDHRTJLNUICNY-UHFFFAOYSA-M |
c1ccc(cc1)C#Cc2ccc(c(c2)C(=O)[O-])O; Oc1 ccc(cc1C([O-])=O)C#Cc2ccccc2 |
2-hydroxy-5-(phenylethynyl)benzoic acid |
| 16182 | A1I1Y CHEMBL4580220 |
1 | C27 H25 F N6 O | InChI=1S/C27H25FN6O/c1-6- 17-9-7-8-10-18(17)27(35)3 1-26-20-11-19(24(28)14(2) 25(20)32-33-26)23-21(12-2 9)15(3)34(5)16(4)22(23)13 -30/h7-11,23H,6H2,1-5H3,( H2,31,32,33,35); OZFFKOSQNBBYCA-UHFFFAOYSA-N |
CCc1ccccc1C(=O)Nc2n[nH]c3c(C)c(F)c(cc23) C4C(=C(C)N(C)C(=C4C#N)C)C#N; CCc1ccccc1C (=O)Nc2c3cc(c(c(c3[nH]n2)C)F)C4C(=C(N(C( =C4C#N)C)C)C)C#N |
~{N}-[5-(3,5-dicyano-1,2,6-trimethyl-4~{H}-pyridin-4-yl)-6-fluoranyl-7-methyl-1~{H}-indazol-3-yl]-2-ethyl-benzamide |
| 16183 | A1I1Z | 1 | C22 H25 N7 O2 S | InChI=1S/C22H25N7O2S/c1-2 2(8-3-6-16-17(22)14(11-23 )18(24)32-16)20-27-19(28- 31-20)15-7-9-25-21(26-15) 30-12-13-5-4-10-29(13)2/h 7,9,13H,3-6,8,10,12,24H2, 1-2H3/t13-,22-/m0/s1; XLEYQXWFBWKQPF-XMHCIUCPSA-N |
CN1CCC[CH]1COc2nccc(n2)c3noc(n3)[C]4(C)C CCc5sc(N)c(C#N)c45; CC1(CCCc2c1c(c(s2)N) C#N)c3nc(no3)c4ccnc(n4)OCC5CCCN5C; CN1CC C[C@H]1COc2nccc(n2)c3noc(n3)[C@@]4(C)CCC c5sc(N)c(C#N)c45; C[C@@]1(CCCc2c1c(c(s2) N)C#N)c3nc(no3)c4ccnc(n4)OC[C@@H]5CCCN5C |
(4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
| 16184 | A1I20 CHEMBL1487076 |
3 | C9 H10 N4 | InChI=1S/C9H10N4/c10-9-3- 6-12-13(9)7-8-1-4-11-5-2- 8/h1-6H,7,10H2; LSXHCDYKHFLGAE-UHFFFAOYSA-N |
c1cnccc1Cn2c(ccn2)N; Nc1ccnn1Cc2ccncc2 | 2-(pyridin-4-ylmethyl)pyrazol-3-amine |
| 16185 | A1I21 | 2 | C10 H7 N O2 | InChI=1S/C10H7NO2/c12-10( 13)8-1-2-9-6-11-4-3-7(9)5 -8/h1-6H,(H,12,13); ADAHADRJWVCICR-UHFFFAOYSA-N |
c1cc2cnccc2cc1C(=O)O; OC(=O)c1ccc2cnccc2 c1 |
isoquinoline-6-carboxylic acid |
| 16186 | A1I22 | 1 | C6 H4 F3 N O | InChI=1S/C6H4F3NO/c7-6(8, 9)4-2-1-3-5(11)10-4/h1,3H ,2H2; GEAZDKVRHATOJF-UHFFFAOYSA-N |
FC(F)(F)C1=NC(=O)C=CC1; C1C=CC(=O)N=C1C( F)(F)F |
2-(trifluoromethyl)-3~{H}-pyridin-6-one |
| 16187 | A1I23 | 3 | C10 H10 N2 O | InChI=1S/C10H10N2O/c13-7- 9-6-11-10(12-9)8-4-2-1-3- 5-8/h1-6,13H,7H2,(H,11,12 ); GGRBEFVMJHQWFG-UHFFFAOYSA-N |
OCc1c[nH]c(n1)c2ccccc2; c1ccc(cc1)c2[nH] cc(n2)CO |
(2-phenyl-1~{H}-imidazol-4-yl)methanol |
| 16188 | A1I24 | 1 | C6 H10 N2 O | InChI=1S/C6H10N2O/c1-8-4- 5(7)2-3-6(8)9/h2H,3-4,7H2 ,1H3; IRDKKBSYQJABMY-UHFFFAOYSA-N |
CN1CC(=CCC1=O)N | 3-azanyl-1-methyl-2,5-dihydropyridin-6-one |
| 16189 | A1I25 CHEMBL175296 |
1 | C9 H8 N2 S | InChI=1S/C9H8N2S/c10-9-11 -8(6-12-9)7-4-2-1-3-5-7/h 1-6H,(H2,10,11); PYSJLPAOBIGQPK-UHFFFAOYSA-N |
c1ccc(cc1)c2csc(n2)N; Nc1scc(n1)c2ccccc2 | 4-phenyl-1,3-thiazol-2-amine |
| 16190 | A1I27 | 1 | C6 H6 N2 O2 | InChI=1S/C6H6N2O2/c1-10-6 (9)5-2-3-7-8-4-5/h2-4H,1H 3; IJFLWNYKGMQQOW-UHFFFAOYSA-N |
COC(=O)c1ccnnc1 | methyl pyridazine-4-carboxylate |
| 16191 | A1I28 | 2 | C10 H13 N3 O | InChI=1S/C10H13N3O/c14-10 (9-1-3-11-4-2-9)13-7-5-12 -6-8-13/h1-4,12H,5-8H2; YLYAETTZHAUHNX-UHFFFAOYSA-N |
O=C(N1CCNCC1)c2ccncc2; c1cnccc1C(=O)N2CC NCC2 |
piperazin-1-yl(pyridin-4-yl)methanone |
| 16192 | A1I29 | 4 | C8 H11 N S | InChI=1S/C8H11NS/c9-5-7-4 -6-2-1-3-8(6)10-7/h4H,1-3 ,5,9H2; JFWMSCGNMHKOHT-UHFFFAOYSA-N |
NCc1sc2CCCc2c1; c1c2c(sc1CN)CCC2 | 5,6-dihydro-4~{H}-cyclopenta[b]thiophen-2-ylmethanamine |
| 16193 | A1I2A CHEMBL1700369 |
2 | C9 H12 N2 O3 S | InChI=1S/C9H12N2O3S/c12-9 -4-3-8(7-10-9)15(13,14)11 -5-1-2-6-11/h3-4,7H,1-2,5 -6H2,(H,10,12); QOYWWWXFIYKITJ-UHFFFAOYSA-N |
C1CCN(C1)S(=O)(=O)C2=CNC(=O)C=C2; O=C1NC =C(C=C1)[S](=O)(=O)N2CCCC2 |
5-pyrrolidin-1-ylsulfonyl-1~{H}-pyridin-2-one |
| 16194 | A1I2D | 2 | C8 H7 N3 O | InChI=1S/C8H7N3O/c9-8(12) 5-1-2-6-4-10-11-7(6)3-5/h 1-4H,(H2,9,12)(H,10,11); FBGOHJNZYJSJKC-UHFFFAOYSA-N |
c1cc2c[nH]nc2cc1C(=O)N; NC(=O)c1ccc2c[nH ]nc2c1 |
2~{H}-indazole-6-carboxamide |
| 16195 | A1I2E | 0 | C10 H8 N2 O2 | InChI=1S/C10H8N2O2/c1-6-8 (10(13)14)5-7-3-2-4-11-9( 7)12-6/h2-5H,1H3,(H,13,14 ); STQOBEMCYUGNTL-UHFFFAOYSA-N |
Cc1c(cc2cccnc2n1)C(=O)O; Cc1nc2ncccc2cc1 C(O)=O |
2-methyl-1,8-naphthyridine-3-carboxylic acid |
| 16196 | A1I2F | 1 | C6 H8 N2 O | InChI=1S/C6H8N2O/c7-6-3-5 (8-9-6)4-1-2-4/h3-4H,1-2, 7H2; HAFQCGUIQVGCKG-UHFFFAOYSA-N |
c1c(noc1N)C2CC2; Nc1onc(c1)C2CC2 | 3-cyclopropyl-1,2-oxazol-5-amine |
| 16197 | A1I2G | 2 | C8 H10 F N O2 S | InChI=1S/C8H10FNO2S/c1-10 (2)13(11,12)8-6-4-3-5-7(8 )9/h3-6H,1-2H3; BSZOPXBTMLYXSG-UHFFFAOYSA-N |
CN(C)S(=O)(=O)c1ccccc1F; CN(C)[S](=O)(=O )c1ccccc1F |
2-fluoranyl-~{N},~{N}-dimethyl-benzenesulfonamide |
| 16198 | A1I2I | 6 | C10 H18 N3 O13 P3 | InChI=1S/C10H18N3O13P3/c1 -5-3-13(10(15)12-9(5)11)8 -2-6(14)7(24-8)4-23-28(19 ,20)26-29(21,22)25-27(16, 17)18/h3,6-8,14H,2,4H2,1H 3,(H,19,20)(H,21,22)(H2,1 1,12,15)(H2,16,17,18); NGYHUCPPLJOZIX-UHFFFAOYSA-N |
CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O )O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N; CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)OP (=O)(O)OP(=O)(O)O)O; CC1=CN(C(=O)N=C1N)[ C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O )OP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH]( CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C (=O)N=C1N |
[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 16199 | A1I2L | 4 | C5 H11 N O3 S | InChI=1S/C5H11NO3S/c1-10( 7,8)6-2-4-9-5-3-6/h2-5H2, 1H3; GVZKQMUSVBGSIZ-UHFFFAOYSA-N |
CS(=O)(=O)N1CCOCC1; C[S](=O)(=O)N1CCOCC1 | 4-methylsulfonylmorpholine |
| 16200 | A1I2M CHEMBL2064700 |
1 | C5 H6 N2 O2 S | InChI=1S/C5H6N2O2S/c6-10( 8,9)5-2-1-3-7-4-5/h1-4H,( H2,6,8,9); NKFLEFWUYAUDJV-UHFFFAOYSA-N |
N[S](=O)(=O)c1cccnc1; c1cc(cnc1)S(=O)(=O )N |
pyridine-3-sulfonamide |